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 1vim_1_C DATA FIRST_RESID -4 DATA SEQUENCE GGHMSLLRFL EVVSEHIKNL RNHIDLETVG EMIKLIDSAR SIFVIGAGRS DATA SEQUENCE GYIAKAFAMR LMHLGYTVYV VGETVTPRIT DQDVLVGISG SGETTSVVNI DATA SEQUENCE SKKAKDIGSK LVAVTGKRDS SLAKMADVVM VVKGKMKQER DEILSQLAPL DATA SEQUENCE GTMFELTAMI FLDALVAEIM MQKHLTEKDL EARHAVLEEG 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -4 G C 0.000 174.677 174.900 -0.372 0.000 0.946 -4 G CA 0.000 44.896 45.100 -0.339 0.000 0.502 -3 G N 0.091 108.705 108.800 -0.310 0.000 2.683 -3 G HA2 0.246 4.206 3.960 -0.000 0.000 0.213 -3 G HA3 0.246 4.206 3.960 -0.000 0.000 0.213 -3 G C 0.808 175.663 174.900 -0.074 0.000 1.142 -3 G CA 0.669 45.686 45.100 -0.139 0.000 0.793 -3 G HN 0.583 nan 8.290 nan 0.000 0.534 -2 H N 0.270 119.346 119.070 0.010 0.000 2.592 -2 H HA -0.140 4.416 4.556 0.000 0.000 0.323 -2 H C 1.655 176.995 175.328 0.020 0.000 1.117 -2 H CA 1.041 57.096 56.048 0.011 0.000 1.120 -2 H CB -1.565 28.202 29.762 0.008 0.000 1.561 -2 H HN 0.350 nan 8.280 nan 0.000 0.409 -1 M N -0.928 118.715 119.600 0.072 0.000 2.159 -1 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 -1 M C 2.190 178.538 176.300 0.081 0.000 1.063 -1 M CA 1.339 56.676 55.300 0.062 0.000 1.110 -1 M CB -0.364 32.257 32.600 0.034 0.000 1.374 -1 M HN 0.183 nan 8.290 nan 0.000 0.411 0 S N 1.211 116.963 115.700 0.086 0.000 2.387 0 S HA -0.032 4.438 4.470 -0.000 0.000 0.226 0 S C 1.951 176.623 174.600 0.119 0.000 1.026 0 S CA 0.725 58.980 58.200 0.093 0.000 0.972 0 S CB -0.324 62.919 63.200 0.072 0.000 0.814 0 S HN 0.406 nan 8.310 nan 0.000 0.477 1 L N 1.372 122.658 121.223 0.105 0.000 2.012 1 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 1 L C 1.995 178.951 176.870 0.142 0.000 1.073 1 L CA 1.447 56.342 54.840 0.092 0.000 0.748 1 L CB -0.255 41.836 42.059 0.053 0.000 0.891 1 L HN 0.301 nan 8.230 nan 0.000 0.431 2 L N -0.872 120.423 121.223 0.121 0.000 2.093 2 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 2 L C 2.747 179.679 176.870 0.102 0.000 1.085 2 L CA 0.845 55.746 54.840 0.103 0.000 0.755 2 L CB -0.520 41.588 42.059 0.080 0.000 0.904 2 L HN 0.252 nan 8.230 nan 0.000 0.435 3 R N 0.468 121.032 120.500 0.106 0.000 2.075 3 R HA -0.207 4.133 4.340 -0.000 0.000 0.232 3 R C 2.177 178.535 176.300 0.097 0.000 1.126 3 R CA 1.533 57.685 56.100 0.086 0.000 0.963 3 R CB -0.918 29.429 30.300 0.079 0.000 0.858 3 R HN 0.245 nan 8.270 nan 0.000 0.435 4 F N 0.499 120.455 119.950 0.011 0.000 2.095 4 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 4 F C 1.647 177.444 175.800 -0.004 0.000 1.104 4 F CA 1.728 59.727 58.000 -0.002 0.000 1.232 4 F CB -0.206 38.790 39.000 -0.006 0.000 0.987 4 F HN 0.027 nan 8.300 nan 0.000 0.475 5 L N -0.025 121.293 121.223 0.158 0.000 2.083 5 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 5 L C 2.507 179.355 176.870 -0.037 0.000 1.083 5 L CA 1.851 56.727 54.840 0.059 0.000 0.752 5 L CB -0.887 41.237 42.059 0.108 0.000 0.899 5 L HN 0.250 nan 8.230 nan 0.000 0.433 6 E N 0.163 120.354 120.200 -0.015 0.000 2.077 6 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 6 E C 2.236 178.803 176.600 -0.054 0.000 0.989 6 E CA 1.472 57.859 56.400 -0.021 0.000 0.800 6 E CB 0.138 29.839 29.700 0.002 0.000 0.746 6 E HN 0.255 nan 8.360 nan 0.000 0.452 7 V N 0.453 120.304 119.914 -0.104 0.000 2.343 7 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 7 V C 2.404 178.413 176.094 -0.142 0.000 1.051 7 V CA 1.356 63.592 62.300 -0.106 0.000 1.036 7 V CB -0.275 31.446 31.823 -0.171 0.000 0.654 7 V HN 0.200 nan 8.190 nan 0.000 0.451 8 V N 0.997 120.709 119.914 -0.338 0.000 2.287 8 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 8 V C 2.775 178.819 176.094 -0.083 0.000 1.053 8 V CA 2.404 64.533 62.300 -0.285 0.000 1.027 8 V CB -0.971 30.652 31.823 -0.334 0.000 0.646 8 V HN 0.773 nan 8.190 nan 0.000 0.447 9 S N -0.225 115.437 115.700 -0.062 0.000 2.382 9 S HA -0.244 4.226 4.470 -0.000 0.000 0.228 9 S C 1.866 176.461 174.600 -0.008 0.000 1.027 9 S CA 1.511 59.697 58.200 -0.023 0.000 0.991 9 S CB -0.441 62.748 63.200 -0.018 0.000 0.823 9 S HN 0.586 nan 8.310 nan 0.000 0.469 10 E N 1.236 121.437 120.200 0.002 0.000 2.110 10 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 10 E C 2.069 178.656 176.600 -0.022 0.000 0.988 10 E CA 1.293 57.687 56.400 -0.010 0.000 0.804 10 E CB -0.735 28.963 29.700 -0.003 0.000 0.745 10 E HN 0.762 nan 8.360 nan 0.000 0.458 11 H N -0.234 118.782 119.070 -0.090 0.000 2.389 11 H HA -0.057 4.499 4.556 -0.000 0.000 0.299 11 H C 1.947 177.233 175.328 -0.070 0.000 1.081 11 H CA 0.828 56.829 56.048 -0.079 0.000 1.345 11 H CB 0.302 30.013 29.762 -0.085 0.000 1.393 11 H HN 0.094 nan 8.280 nan 0.000 0.520 12 I N 1.230 121.829 120.570 0.047 0.000 2.353 12 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 12 I C 2.183 178.287 176.117 -0.021 0.000 1.119 12 I CA 0.959 62.266 61.300 0.012 0.000 1.417 12 I CB -0.748 37.257 38.000 0.008 0.000 1.078 12 I HN 0.141 nan 8.210 nan 0.000 0.421 13 K N 0.782 121.158 120.400 -0.040 0.000 2.026 13 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 13 K C 1.921 178.446 176.600 -0.125 0.000 1.048 13 K CA 1.852 58.098 56.287 -0.068 0.000 0.929 13 K CB -0.308 32.152 32.500 -0.067 0.000 0.713 13 K HN 0.238 nan 8.250 nan 0.000 0.439 14 N N 1.120 119.720 118.700 -0.168 0.000 2.061 14 N HA -0.209 4.531 4.740 -0.000 0.000 0.193 14 N C 1.736 177.110 175.510 -0.227 0.000 1.030 14 N CA 0.986 53.864 53.050 -0.287 0.000 0.856 14 N CB -0.134 38.179 38.487 -0.291 0.000 1.023 14 N HN 0.052 nan 8.380 nan 0.000 0.424 15 L N 1.227 122.392 121.223 -0.096 0.000 2.042 15 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 15 L C 2.342 179.201 176.870 -0.018 0.000 1.076 15 L CA 1.641 56.462 54.840 -0.032 0.000 0.749 15 L CB -0.753 41.309 42.059 0.006 0.000 0.893 15 L HN 0.203 nan 8.230 nan 0.000 0.432 16 R N -0.433 120.050 120.500 -0.028 0.000 2.152 16 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 16 R C 1.154 177.445 176.300 -0.015 0.000 1.117 16 R CA 1.497 57.593 56.100 -0.007 0.000 0.981 16 R CB -0.293 30.000 30.300 -0.012 0.000 0.870 16 R HN 0.550 nan 8.270 nan 0.000 0.451 17 N N -0.769 117.890 118.700 -0.070 0.000 2.254 17 N HA -0.018 4.722 4.740 -0.000 0.000 0.190 17 N C 0.305 175.867 175.510 0.086 0.000 1.107 17 N CA 0.352 53.371 53.050 -0.053 0.000 0.869 17 N CB 0.418 38.820 38.487 -0.141 0.000 0.983 17 N HN 0.281 nan 8.380 nan 0.000 0.487 18 H N -0.113 118.943 119.070 -0.023 0.000 3.241 18 H HA 0.316 4.872 4.556 -0.000 0.000 0.260 18 H C 0.456 175.764 175.328 -0.034 0.000 1.084 18 H CA -0.600 55.430 56.048 -0.030 0.000 1.203 18 H CB 1.187 30.924 29.762 -0.041 0.000 1.524 18 H HN 0.090 nan 8.280 nan 0.000 0.521 19 I N 2.191 122.813 120.570 0.088 0.000 2.775 19 I HA -0.090 4.080 4.170 -0.000 0.000 0.290 19 I C 0.154 176.282 176.117 0.018 0.000 1.203 19 I CA 0.207 61.519 61.300 0.020 0.000 1.433 19 I CB 0.485 38.497 38.000 0.021 0.000 1.354 19 I HN 0.035 nan 8.210 nan 0.000 0.579 20 D N 7.508 127.900 120.400 -0.013 0.000 2.393 20 D HA 0.116 4.756 4.640 -0.000 0.000 0.232 20 D C 0.933 177.242 176.300 0.015 0.000 1.192 20 D CA -0.019 53.978 54.000 -0.005 0.000 0.882 20 D CB 0.798 41.583 40.800 -0.025 0.000 1.038 20 D HN 0.519 nan 8.370 nan 0.000 0.499 21 L N 2.560 123.801 121.223 0.030 0.000 2.201 21 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 21 L C 2.327 179.221 176.870 0.040 0.000 1.105 21 L CA 0.499 55.366 54.840 0.045 0.000 0.775 21 L CB -0.245 41.840 42.059 0.043 0.000 0.913 21 L HN 0.335 nan 8.230 nan 0.000 0.440 22 E N -0.341 119.875 120.200 0.026 0.000 2.047 22 E HA -0.250 4.100 4.350 -0.000 0.000 0.191 22 E C 2.241 178.858 176.600 0.028 0.000 0.987 22 E CA 1.752 58.166 56.400 0.024 0.000 0.799 22 E CB -0.406 29.302 29.700 0.014 0.000 0.752 22 E HN 0.519 nan 8.360 nan 0.000 0.449 23 T N -0.502 114.065 114.554 0.021 0.000 2.788 23 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 23 T C 1.907 176.640 174.700 0.055 0.000 1.044 23 T CA 1.505 63.619 62.100 0.023 0.000 1.139 23 T CB -0.527 68.338 68.868 -0.004 0.000 0.867 23 T HN 0.227 nan 8.240 nan 0.000 0.454 24 V N 1.218 121.179 119.914 0.079 0.000 2.287 24 V HA -0.100 4.020 4.120 -0.000 0.000 0.248 24 V C 2.921 179.075 176.094 0.100 0.000 1.053 24 V CA 2.107 64.491 62.300 0.139 0.000 1.027 24 V CB -1.373 30.551 31.823 0.169 0.000 0.646 24 V HN 0.642 nan 8.190 nan 0.000 0.447 25 G N -0.781 108.061 108.800 0.069 0.000 2.422 25 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 25 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 25 G C 1.481 176.412 174.900 0.051 0.000 1.146 25 G CA 0.603 45.736 45.100 0.055 0.000 0.769 25 G HN 0.499 nan 8.290 nan 0.000 0.547 26 E N -0.110 120.119 120.200 0.048 0.000 2.110 26 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 26 E C 2.328 178.960 176.600 0.052 0.000 0.988 26 E CA 0.815 57.241 56.400 0.044 0.000 0.804 26 E CB -0.300 29.421 29.700 0.035 0.000 0.745 26 E HN 0.545 nan 8.360 nan 0.000 0.458 27 M N 0.479 120.120 119.600 0.070 0.000 2.117 27 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 27 M C 2.170 178.512 176.300 0.070 0.000 1.065 27 M CA 1.376 56.726 55.300 0.083 0.000 1.114 27 M CB -0.044 32.633 32.600 0.128 0.000 1.361 27 M HN -0.000 nan 8.290 nan 0.000 0.408 28 I N 0.256 120.867 120.570 0.068 0.000 2.226 28 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 28 I C 2.228 178.372 176.117 0.045 0.000 1.100 28 I CA 1.437 62.768 61.300 0.053 0.000 1.374 28 I CB -0.462 37.571 38.000 0.055 0.000 1.057 28 I HN 0.313 nan 8.210 nan 0.000 0.413 29 K N 0.715 121.143 120.400 0.047 0.000 2.063 29 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 29 K C 2.090 178.715 176.600 0.042 0.000 1.048 29 K CA 1.313 57.627 56.287 0.045 0.000 0.928 29 K CB -0.201 32.323 32.500 0.040 0.000 0.713 29 K HN 0.294 nan 8.250 nan 0.000 0.442 30 L N 0.693 121.939 121.223 0.038 0.000 2.056 30 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 30 L C 2.374 179.255 176.870 0.018 0.000 1.078 30 L CA 1.100 55.961 54.840 0.035 0.000 0.749 30 L CB -0.451 41.632 42.059 0.039 0.000 0.901 30 L HN 0.195 nan 8.230 nan 0.000 0.433 31 I N 0.040 120.602 120.570 -0.013 0.000 2.208 31 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 31 I C 1.993 178.060 176.117 -0.084 0.000 1.097 31 I CA 1.490 62.716 61.300 -0.123 0.000 1.363 31 I CB -0.253 37.611 38.000 -0.227 0.000 1.051 31 I HN 0.253 nan 8.210 nan 0.000 0.413 32 D N -0.093 120.330 120.400 0.039 0.000 2.234 32 D HA -0.115 4.525 4.640 -0.000 0.000 0.205 32 D C 2.251 178.627 176.300 0.126 0.000 0.962 32 D CA 1.250 55.352 54.000 0.168 0.000 0.855 32 D CB 0.157 41.048 40.800 0.152 0.000 0.951 32 D HN 0.288 nan 8.370 nan 0.000 0.500 33 S N -0.617 115.130 115.700 0.078 0.000 2.478 33 S HA 0.276 4.746 4.470 -0.000 0.000 0.222 33 S C 1.104 175.745 174.600 0.069 0.000 1.008 33 S CA -0.030 58.211 58.200 0.067 0.000 0.928 33 S CB -0.016 63.215 63.200 0.051 0.000 0.781 33 S HN 0.205 nan 8.310 nan 0.000 0.518 34 A N 1.876 124.738 122.820 0.070 0.000 2.483 34 A HA 0.446 4.766 4.320 -0.000 0.000 0.238 34 A C 1.309 178.952 177.584 0.098 0.000 1.070 34 A CA -0.270 51.814 52.037 0.079 0.000 0.770 34 A CB 0.065 19.111 19.000 0.075 0.000 1.008 34 A HN 0.488 nan 8.150 nan 0.000 0.497 35 R N 0.485 121.048 120.500 0.105 0.000 2.066 35 R HA -0.012 4.328 4.340 -0.000 0.000 0.232 35 R C 0.025 176.406 176.300 0.136 0.000 1.131 35 R CA 1.791 57.959 56.100 0.113 0.000 0.955 35 R CB -0.024 30.344 30.300 0.114 0.000 0.851 35 R HN 0.716 nan 8.270 nan 0.000 0.432 36 S N -1.145 114.666 115.700 0.184 0.000 2.569 36 S HA 0.476 4.946 4.470 -0.000 0.000 0.280 36 S C -1.093 173.638 174.600 0.217 0.000 1.111 36 S CA -0.745 57.568 58.200 0.188 0.000 0.887 36 S CB 2.257 65.660 63.200 0.338 0.000 1.095 36 S HN 0.105 nan 8.310 nan 0.000 0.476 37 I N 2.131 122.742 120.570 0.067 0.000 2.377 37 I HA 0.510 4.680 4.170 -0.000 0.000 0.293 37 I C -1.244 174.922 176.117 0.082 0.000 0.987 37 I CA -0.262 61.090 61.300 0.086 0.000 1.185 37 I CB 0.885 38.817 38.000 -0.114 0.000 1.341 37 I HN 0.406 nan 8.210 nan 0.000 0.455 38 F N 4.990 124.977 119.950 0.061 0.000 2.508 38 F HA 0.704 5.231 4.527 0.000 0.000 0.325 38 F C -0.119 175.727 175.800 0.075 0.000 1.090 38 F CA -0.876 57.182 58.000 0.097 0.000 0.945 38 F CB 1.859 40.921 39.000 0.103 0.000 1.156 38 F HN -0.010 nan 8.300 nan 0.000 0.463 39 V N 3.870 123.917 119.914 0.221 0.000 2.914 39 V HA 0.693 4.813 4.120 -0.000 0.000 0.314 39 V C -1.117 175.079 176.094 0.169 0.000 1.084 39 V CA -0.828 61.585 62.300 0.187 0.000 0.963 39 V CB 2.290 34.213 31.823 0.166 0.000 1.025 39 V HN 0.588 nan 8.190 nan 0.000 0.432 40 I N 1.308 121.966 120.570 0.146 0.000 2.841 40 I HA 0.906 5.076 4.170 -0.000 0.000 0.298 40 I C -0.187 175.983 176.117 0.088 0.000 1.304 40 I CA 0.072 61.438 61.300 0.110 0.000 1.019 40 I CB 2.185 40.245 38.000 0.099 0.000 1.282 40 I HN 0.889 nan 8.210 nan 0.000 0.432 41 G N 4.269 113.104 108.800 0.058 0.000 2.698 41 G HA2 0.826 4.786 3.960 -0.000 0.000 0.293 41 G HA3 0.826 4.786 3.960 -0.000 0.000 0.293 41 G C -1.971 172.919 174.900 -0.016 0.000 1.437 41 G CA -0.267 44.852 45.100 0.030 0.000 0.852 41 G HN 0.854 nan 8.290 nan 0.000 0.499 42 A N -0.233 122.566 122.820 -0.035 0.000 2.303 42 A HA 0.906 5.226 4.320 -0.000 0.000 0.317 42 A C 1.258 178.755 177.584 -0.145 0.000 1.149 42 A CA 0.950 52.946 52.037 -0.067 0.000 0.822 42 A CB 0.599 19.576 19.000 -0.040 0.000 1.131 42 A HN 2.737 nan 8.150 nan 0.000 0.493 43 G N 1.626 110.299 108.800 -0.212 0.000 2.622 43 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.307 43 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.307 43 G C 1.092 175.569 174.900 -0.706 0.000 1.226 43 G CA 1.028 45.927 45.100 -0.336 0.000 0.997 43 G HN 0.923 nan 8.290 nan 0.000 0.551 44 R N 0.086 120.333 120.500 -0.421 0.000 2.096 44 R HA 0.027 4.367 4.340 -0.000 0.000 0.235 44 R C 3.138 179.315 176.300 -0.206 0.000 1.127 44 R CA 1.719 57.625 56.100 -0.324 0.000 0.968 44 R CB -0.471 29.832 30.300 0.006 0.000 0.861 44 R HN 0.380 nan 8.270 nan 0.000 0.440 45 S N -0.310 115.326 115.700 -0.108 0.000 2.423 45 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 45 S C 1.874 176.451 174.600 -0.038 0.000 1.014 45 S CA 1.094 59.294 58.200 0.001 0.000 0.965 45 S CB -0.076 63.182 63.200 0.096 0.000 0.785 45 S HN 0.620 nan 8.310 nan 0.000 0.495 46 G N 0.348 109.048 108.800 -0.166 0.000 2.408 46 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 46 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 46 G C 1.033 175.939 174.900 0.010 0.000 1.150 46 G CA 0.544 45.582 45.100 -0.103 0.000 0.776 46 G HN 0.494 nan 8.290 nan 0.000 0.542 47 Y N 0.722 121.056 120.300 0.057 0.000 2.242 47 Y HA 0.072 4.622 4.550 -0.000 0.000 0.291 47 Y C 2.671 178.604 175.900 0.054 0.000 1.137 47 Y CA -0.213 57.916 58.100 0.048 0.000 1.181 47 Y CB -0.764 37.718 38.460 0.038 0.000 0.989 47 Y HN 0.160 nan 8.280 nan 0.000 0.527 48 I N -0.204 120.468 120.570 0.169 0.000 2.252 48 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 48 I C 2.593 178.793 176.117 0.137 0.000 1.102 48 I CA 1.187 62.557 61.300 0.116 0.000 1.385 48 I CB -0.667 37.364 38.000 0.052 0.000 1.064 48 I HN 0.150 nan 8.210 nan 0.000 0.414 49 A N 0.941 123.843 122.820 0.136 0.000 1.908 49 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 49 A C 2.330 180.018 177.584 0.173 0.000 1.181 49 A CA 1.755 53.898 52.037 0.176 0.000 0.627 49 A CB -0.470 18.613 19.000 0.139 0.000 0.818 49 A HN 0.331 nan 8.150 nan 0.000 0.445 50 K N -0.452 120.034 120.400 0.144 0.000 2.057 50 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 50 K C 2.327 178.977 176.600 0.083 0.000 1.050 50 K CA 1.016 57.366 56.287 0.105 0.000 0.935 50 K CB -0.324 32.251 32.500 0.124 0.000 0.715 50 K HN 0.444 nan 8.250 nan 0.000 0.439 51 A N 1.132 124.022 122.820 0.116 0.000 1.908 51 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 51 A C 1.986 179.640 177.584 0.117 0.000 1.181 51 A CA 1.321 53.417 52.037 0.098 0.000 0.627 51 A CB -0.643 18.421 19.000 0.107 0.000 0.818 51 A HN 0.351 nan 8.150 nan 0.000 0.445 52 F N 0.933 120.868 119.950 -0.025 0.000 2.146 52 F HA 0.047 4.574 4.527 -0.000 0.000 0.298 52 F C 2.510 178.264 175.800 -0.077 0.000 1.096 52 F CA 0.772 58.741 58.000 -0.050 0.000 1.275 52 F CB -0.733 38.245 39.000 -0.036 0.000 1.008 52 F HN 0.242 nan 8.300 nan 0.000 0.480 53 A N 0.681 123.413 122.820 -0.146 0.000 1.908 53 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 53 A C 2.443 179.849 177.584 -0.296 0.000 1.181 53 A CA 1.892 53.760 52.037 -0.282 0.000 0.627 53 A CB -0.980 17.938 19.000 -0.137 0.000 0.818 53 A HN 0.569 nan 8.150 nan 0.000 0.445 54 M N -1.484 117.979 119.600 -0.229 0.000 2.086 54 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 54 M C 2.286 178.209 176.300 -0.629 0.000 1.067 54 M CA 2.143 57.232 55.300 -0.352 0.000 1.116 54 M CB -0.103 32.361 32.600 -0.226 0.000 1.348 54 M HN 0.333 nan 8.290 nan 0.000 0.407 55 R N 0.555 120.822 120.500 -0.388 0.000 2.081 55 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 55 R C 1.921 178.087 176.300 -0.224 0.000 1.131 55 R CA 1.579 57.525 56.100 -0.257 0.000 0.960 55 R CB -0.946 29.337 30.300 -0.028 0.000 0.856 55 R HN 0.486 nan 8.270 nan 0.000 0.436 56 L N -0.171 120.848 121.223 -0.339 0.000 2.083 56 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 56 L C 2.526 179.349 176.870 -0.079 0.000 1.083 56 L CA 1.253 55.956 54.840 -0.228 0.000 0.752 56 L CB -0.494 41.264 42.059 -0.503 0.000 0.899 56 L HN 0.324 nan 8.230 nan 0.000 0.433 57 M N -0.121 119.352 119.600 -0.211 0.000 2.117 57 M HA -0.239 4.242 4.480 -0.000 0.000 0.262 57 M C 2.177 178.456 176.300 -0.036 0.000 1.065 57 M CA 2.041 57.249 55.300 -0.154 0.000 1.114 57 M CB -0.750 31.724 32.600 -0.210 0.000 1.361 57 M HN 0.353 nan 8.290 nan 0.000 0.408 58 H N -0.266 118.779 119.070 -0.042 0.000 2.421 58 H HA -0.074 4.482 4.556 0.000 0.000 0.298 58 H C 2.050 177.343 175.328 -0.058 0.000 1.087 58 H CA 1.090 57.114 56.048 -0.039 0.000 1.330 58 H CB -0.037 29.709 29.762 -0.026 0.000 1.388 58 H HN 0.368 nan 8.280 nan 0.000 0.526 59 L N -0.545 120.719 121.223 0.069 0.000 2.465 59 L HA 0.019 4.359 4.340 -0.000 0.000 0.224 59 L C 1.659 178.428 176.870 -0.170 0.000 1.145 59 L CA 0.720 55.550 54.840 -0.016 0.000 0.834 59 L CB 0.205 42.309 42.059 0.075 0.000 0.944 59 L HN 0.600 nan 8.230 nan 0.000 0.451 60 G N -2.004 106.709 108.800 -0.145 0.000 2.184 60 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.206 60 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.206 60 G C -0.030 174.708 174.900 -0.269 0.000 0.995 60 G CA -0.616 44.358 45.100 -0.210 0.000 0.651 60 G HN 0.155 nan 8.290 nan 0.000 0.511 61 Y N 1.379 121.610 120.300 -0.115 0.000 2.326 61 Y HA 0.507 5.057 4.550 -0.000 0.000 0.333 61 Y C 1.397 177.184 175.900 -0.188 0.000 1.240 61 Y CA 0.554 58.571 58.100 -0.138 0.000 1.365 61 Y CB 0.802 39.163 38.460 -0.166 0.000 1.289 61 Y HN 0.009 nan 8.280 nan 0.000 0.548 62 T N 3.035 117.586 114.554 -0.004 0.000 2.729 62 T HA 0.434 4.784 4.350 -0.000 0.000 0.296 62 T C -0.860 173.626 174.700 -0.356 0.000 0.928 62 T CA -0.351 61.635 62.100 -0.190 0.000 1.045 62 T CB 0.153 68.969 68.868 -0.088 0.000 0.902 62 T HN 0.451 nan 8.240 nan 0.000 0.500 63 V N 5.010 124.521 119.914 -0.671 0.000 2.971 63 V HA 0.774 4.894 4.120 -0.000 0.000 0.309 63 V C -2.074 173.393 176.094 -1.045 0.000 1.130 63 V CA -0.721 61.179 62.300 -0.667 0.000 0.964 63 V CB 2.052 33.637 31.823 -0.397 0.000 1.029 63 V HN 0.834 nan 8.190 nan 0.000 0.427 64 Y N 2.806 122.860 120.300 -0.410 0.000 2.588 64 Y HA 0.690 5.240 4.550 0.000 0.000 0.343 64 Y C -0.252 175.505 175.900 -0.239 0.000 1.065 64 Y CA -0.970 56.894 58.100 -0.393 0.000 1.038 64 Y CB 2.299 40.335 38.460 -0.707 0.000 1.297 64 Y HN 0.434 nan 8.280 nan 0.000 0.467 65 V N 2.850 122.807 119.914 0.071 0.000 2.394 65 V HA 0.319 4.439 4.120 -0.000 0.000 0.282 65 V C -0.202 175.974 176.094 0.138 0.000 1.031 65 V CA -1.076 61.280 62.300 0.094 0.000 0.881 65 V CB 1.251 33.120 31.823 0.075 0.000 0.982 65 V HN 0.579 nan 8.190 nan 0.000 0.451 66 V N 4.992 125.018 119.914 0.186 0.000 2.694 66 V HA 0.344 4.464 4.120 -0.000 0.000 0.306 66 V C 1.548 177.713 176.094 0.118 0.000 1.054 66 V CA 1.730 64.145 62.300 0.191 0.000 1.161 66 V CB 0.178 32.108 31.823 0.178 0.000 0.916 66 V HN 1.308 nan 8.190 nan 0.000 0.490 67 G N 3.162 112.022 108.800 0.099 0.000 2.217 67 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.246 67 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.246 67 G C 0.150 175.085 174.900 0.058 0.000 0.990 67 G CA 0.086 45.226 45.100 0.067 0.000 0.627 67 G HN 0.618 nan 8.290 nan 0.000 0.522 68 E N 0.329 120.568 120.200 0.064 0.000 2.312 68 E HA 0.462 4.812 4.350 -0.000 0.000 0.259 68 E C 1.569 178.191 176.600 0.036 0.000 1.122 68 E CA 0.192 56.624 56.400 0.053 0.000 0.922 68 E CB 0.360 30.098 29.700 0.063 0.000 1.109 68 E HN 0.094 nan 8.360 nan 0.000 0.442 69 T N 0.550 115.123 114.554 0.032 0.000 2.652 69 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 69 T C 1.578 176.281 174.700 0.006 0.000 1.039 69 T CA 2.045 64.156 62.100 0.020 0.000 1.153 69 T CB -0.151 68.730 68.868 0.022 0.000 0.863 69 T HN 0.431 nan 8.240 nan 0.000 0.428 70 V N -0.121 119.801 119.914 0.014 0.000 3.633 70 V HA 0.267 4.387 4.120 -0.000 0.000 0.283 70 V C 0.565 176.589 176.094 -0.117 0.000 1.305 70 V CA -0.269 62.027 62.300 -0.007 0.000 1.153 70 V CB -1.083 30.769 31.823 0.049 0.000 0.950 70 V HN 0.167 nan 8.190 nan 0.000 0.432 71 T N 5.527 119.998 114.554 -0.138 0.000 2.799 71 T HA 0.347 4.697 4.350 -0.000 0.000 0.296 71 T C -1.679 172.837 174.700 -0.306 0.000 0.947 71 T CA -0.052 61.825 62.100 -0.371 0.000 1.141 71 T CB 0.989 69.801 68.868 -0.093 0.000 0.891 71 T HN 0.591 nan 8.240 nan 0.000 0.533 72 P HA 0.322 nan 4.420 nan 0.000 0.284 72 P C -0.255 177.061 177.300 0.026 0.000 1.292 72 P CA -1.046 61.950 63.100 -0.173 0.000 0.800 72 P CB 0.834 32.411 31.700 -0.205 0.000 1.188 73 R N 0.601 121.110 120.500 0.016 0.000 2.504 73 R HA 0.088 4.428 4.340 -0.000 0.000 0.291 73 R C 0.358 176.660 176.300 0.004 0.000 0.974 73 R CA -0.062 56.041 56.100 0.006 0.000 1.077 73 R CB -0.566 29.728 30.300 -0.010 0.000 0.926 73 R HN 0.474 nan 8.270 nan 0.000 0.407 74 I N 4.115 124.571 120.570 -0.189 0.000 2.696 74 I HA 0.058 4.228 4.170 -0.000 0.000 0.284 74 I C 0.290 176.272 176.117 -0.226 0.000 1.129 74 I CA 0.462 61.460 61.300 -0.504 0.000 1.410 74 I CB 0.956 38.385 38.000 -0.951 0.000 1.399 74 I HN 0.888 nan 8.210 nan 0.000 0.579 75 T N 1.242 115.698 114.554 -0.163 0.000 2.888 75 T HA 0.285 4.635 4.350 -0.000 0.000 0.288 75 T C 0.346 175.009 174.700 -0.062 0.000 1.063 75 T CA -0.421 61.638 62.100 -0.069 0.000 1.010 75 T CB 1.442 70.308 68.868 -0.003 0.000 1.214 75 T HN 0.638 nan 8.240 nan 0.000 0.533 76 D N -0.324 120.057 120.400 -0.032 0.000 2.378 76 D HA -0.060 4.580 4.640 -0.000 0.000 0.227 76 D C 1.267 177.568 176.300 0.002 0.000 1.012 76 D CA 0.523 54.511 54.000 -0.020 0.000 0.905 76 D CB -0.109 40.683 40.800 -0.014 0.000 0.895 76 D HN 0.419 nan 8.370 nan 0.000 0.532 77 Q N 0.193 120.003 119.800 0.018 0.000 2.319 77 Q HA 0.138 4.478 4.340 -0.000 0.000 0.202 77 Q C -0.242 175.798 176.000 0.066 0.000 0.896 77 Q CA 0.247 56.075 55.803 0.042 0.000 0.942 77 Q CB 0.542 29.311 28.738 0.052 0.000 1.083 77 Q HN 0.444 nan 8.270 nan 0.000 0.510 78 D N -0.126 120.310 120.400 0.060 0.000 2.385 78 D HA 0.334 4.974 4.640 -0.000 0.000 0.254 78 D C -0.533 175.814 176.300 0.078 0.000 1.053 78 D CA -0.573 53.495 54.000 0.114 0.000 0.992 78 D CB 2.331 43.218 40.800 0.145 0.000 1.145 78 D HN -0.221 nan 8.370 nan 0.000 0.523 79 V N 1.272 121.264 119.914 0.130 0.000 2.604 79 V HA 0.431 4.551 4.120 -0.000 0.000 0.305 79 V C -1.355 174.827 176.094 0.148 0.000 1.043 79 V CA -0.759 61.599 62.300 0.097 0.000 0.888 79 V CB 1.770 33.640 31.823 0.078 0.000 0.995 79 V HN 0.328 nan 8.190 nan 0.000 0.429 80 L N 7.381 128.663 121.223 0.097 0.000 2.282 80 L HA 0.672 5.012 4.340 -0.000 0.000 0.288 80 L C -0.643 176.300 176.870 0.122 0.000 1.033 80 L CA 0.159 55.075 54.840 0.127 0.000 0.807 80 L CB 1.728 43.819 42.059 0.055 0.000 1.209 80 L HN 0.499 nan 8.230 nan 0.000 0.423 81 V N 5.111 125.120 119.914 0.160 0.000 2.328 81 V HA 0.672 4.792 4.120 -0.000 0.000 0.278 81 V C 0.646 176.826 176.094 0.144 0.000 1.021 81 V CA -0.311 62.085 62.300 0.160 0.000 0.838 81 V CB 0.907 32.873 31.823 0.239 0.000 0.999 81 V HN 0.922 nan 8.190 nan 0.000 0.447 82 G N 5.195 114.060 108.800 0.108 0.000 2.368 82 G HA2 0.730 4.690 3.960 -0.000 0.000 0.320 82 G HA3 0.730 4.690 3.960 -0.000 0.000 0.320 82 G C -0.790 174.167 174.900 0.096 0.000 1.158 82 G CA -0.535 44.620 45.100 0.091 0.000 0.912 82 G HN 0.632 nan 8.290 nan 0.000 0.456 83 I N 1.832 122.467 120.570 0.108 0.000 2.362 83 I HA 0.487 4.657 4.170 -0.000 0.000 0.289 83 I C -0.006 176.193 176.117 0.137 0.000 0.994 83 I CA -0.509 60.885 61.300 0.157 0.000 1.158 83 I CB 1.954 40.050 38.000 0.161 0.000 1.315 83 I HN 0.442 nan 8.210 nan 0.000 0.451 84 S N 3.526 119.283 115.700 0.094 0.000 2.652 84 S HA 0.423 4.893 4.470 -0.000 0.000 0.273 84 S C 0.674 175.007 174.600 -0.445 0.000 1.172 84 S CA -0.260 57.894 58.200 -0.077 0.000 1.009 84 S CB 1.389 64.545 63.200 -0.074 0.000 1.094 84 S HN 0.839 nan 8.310 nan 0.000 0.471 85 G N 2.860 111.141 108.800 -0.865 0.000 2.421 85 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 85 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 85 G C 1.638 176.105 174.900 -0.721 0.000 1.171 85 G CA 1.337 45.435 45.100 -1.669 0.000 0.775 85 G HN 1.219 nan 8.290 nan 0.000 0.543 86 S N -0.289 115.177 115.700 -0.391 0.000 2.453 86 S HA 0.279 4.749 4.470 -0.000 0.000 0.231 86 S C 2.075 176.568 174.600 -0.178 0.000 1.005 86 S CA 1.174 59.240 58.200 -0.224 0.000 0.949 86 S CB -0.334 62.781 63.200 -0.142 0.000 0.774 86 S HN 1.661 nan 8.310 nan 0.000 0.510 87 G N 1.041 109.731 108.800 -0.183 0.000 2.155 87 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.257 87 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.257 87 G C 0.510 175.363 174.900 -0.078 0.000 0.983 87 G CA 0.548 45.579 45.100 -0.114 0.000 0.676 87 G HN 0.552 nan 8.290 nan 0.000 0.528 88 E N -0.051 120.102 120.200 -0.078 0.000 2.562 88 E HA 0.097 4.447 4.350 -0.000 0.000 0.214 88 E C 0.783 177.356 176.600 -0.045 0.000 0.979 88 E CA 0.291 56.658 56.400 -0.055 0.000 1.002 88 E CB 0.219 29.888 29.700 -0.052 0.000 1.048 88 E HN 0.393 nan 8.360 nan 0.000 0.488 89 T N 2.301 116.825 114.554 -0.051 0.000 2.778 89 T HA -0.023 4.327 4.350 -0.000 0.000 0.282 89 T C 1.321 176.006 174.700 -0.025 0.000 0.983 89 T CA 0.577 62.655 62.100 -0.037 0.000 1.193 89 T CB 0.665 69.511 68.868 -0.037 0.000 0.938 89 T HN 0.042 nan 8.240 nan 0.000 0.523 90 T N 3.197 117.739 114.554 -0.021 0.000 2.708 90 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 90 T C 2.474 177.168 174.700 -0.011 0.000 1.037 90 T CA 1.637 63.728 62.100 -0.015 0.000 1.146 90 T CB -0.317 68.543 68.868 -0.013 0.000 0.865 90 T HN 0.810 nan 8.240 nan 0.000 0.435 91 S N 1.373 117.068 115.700 -0.008 0.000 2.368 91 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 91 S C 2.179 176.780 174.600 0.001 0.000 1.030 91 S CA 1.144 59.343 58.200 -0.003 0.000 0.999 91 S CB -0.978 62.221 63.200 -0.001 0.000 0.844 91 S HN 0.310 nan 8.310 nan 0.000 0.459 92 V N 1.551 121.464 119.914 -0.001 0.000 2.379 92 V HA -0.080 4.040 4.120 -0.000 0.000 0.245 92 V C 2.676 178.771 176.094 0.002 0.000 1.044 92 V CA 1.398 63.701 62.300 0.006 0.000 1.036 92 V CB -0.727 31.100 31.823 0.007 0.000 0.664 92 V HN 0.443 nan 8.190 nan 0.000 0.453 93 V N 0.710 120.620 119.914 -0.007 0.000 2.295 93 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 93 V C 2.371 178.460 176.094 -0.008 0.000 1.049 93 V CA 2.150 64.444 62.300 -0.010 0.000 1.024 93 V CB -0.822 30.991 31.823 -0.016 0.000 0.648 93 V HN 0.554 nan 8.190 nan 0.000 0.447 94 N N 0.196 118.892 118.700 -0.008 0.000 2.084 94 N HA -0.096 4.644 4.740 -0.000 0.000 0.190 94 N C 1.746 177.252 175.510 -0.007 0.000 1.030 94 N CA 1.601 54.646 53.050 -0.008 0.000 0.849 94 N CB -0.399 38.085 38.487 -0.006 0.000 1.012 94 N HN 0.426 nan 8.380 nan 0.000 0.423 95 I N 0.541 121.110 120.570 -0.003 0.000 2.226 95 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 95 I C 1.980 178.091 176.117 -0.010 0.000 1.100 95 I CA 0.886 62.184 61.300 -0.003 0.000 1.374 95 I CB -0.152 37.856 38.000 0.012 0.000 1.057 95 I HN 0.039 nan 8.210 nan 0.000 0.413 96 S N 0.399 116.096 115.700 -0.005 0.000 2.383 96 S HA -0.161 4.309 4.470 -0.000 0.000 0.227 96 S C 1.921 176.512 174.600 -0.016 0.000 1.026 96 S CA 1.135 59.331 58.200 -0.008 0.000 0.981 96 S CB -0.147 63.054 63.200 0.001 0.000 0.818 96 S HN 0.366 nan 8.310 nan 0.000 0.472 97 K N 1.146 121.537 120.400 -0.015 0.000 2.026 97 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 97 K C 2.219 178.805 176.600 -0.023 0.000 1.048 97 K CA 1.366 57.643 56.287 -0.017 0.000 0.929 97 K CB -0.158 32.333 32.500 -0.015 0.000 0.713 97 K HN 0.066 nan 8.250 nan 0.000 0.439 98 K N 1.269 121.654 120.400 -0.026 0.000 2.057 98 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 98 K C 1.865 178.436 176.600 -0.049 0.000 1.049 98 K CA 1.566 57.833 56.287 -0.034 0.000 0.931 98 K CB -0.368 32.113 32.500 -0.032 0.000 0.714 98 K HN 0.140 nan 8.250 nan 0.000 0.440 99 A N 0.906 123.692 122.820 -0.057 0.000 1.902 99 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 99 A C 1.892 179.440 177.584 -0.061 0.000 1.181 99 A CA 1.616 53.604 52.037 -0.082 0.000 0.623 99 A CB -0.456 18.491 19.000 -0.087 0.000 0.818 99 A HN 0.178 nan 8.150 nan 0.000 0.443 100 K N 0.225 120.601 120.400 -0.039 0.000 2.148 100 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 100 K C 1.361 177.944 176.600 -0.028 0.000 1.050 100 K CA 1.323 57.593 56.287 -0.029 0.000 0.942 100 K CB -0.548 31.940 32.500 -0.019 0.000 0.724 100 K HN 0.460 nan 8.250 nan 0.000 0.446 101 D N 0.720 121.102 120.400 -0.030 0.000 2.144 101 D HA -0.081 4.559 4.640 -0.000 0.000 0.199 101 D C 1.917 178.198 176.300 -0.031 0.000 0.984 101 D CA 0.735 54.719 54.000 -0.027 0.000 0.834 101 D CB -0.084 40.701 40.800 -0.025 0.000 0.955 101 D HN 0.184 nan 8.370 nan 0.000 0.465 102 I N -0.456 120.089 120.570 -0.043 0.000 2.546 102 I HA -0.050 4.120 4.170 -0.000 0.000 0.255 102 I C 1.672 177.764 176.117 -0.041 0.000 1.163 102 I CA 1.034 62.305 61.300 -0.048 0.000 1.457 102 I CB 0.052 38.008 38.000 -0.073 0.000 1.092 102 I HN 0.149 nan 8.210 nan 0.000 0.434 103 G N 0.417 109.194 108.800 -0.039 0.000 2.168 103 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.197 103 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.197 103 G C 0.495 175.377 174.900 -0.029 0.000 0.997 103 G CA 0.188 45.271 45.100 -0.027 0.000 0.658 103 G HN 0.317 nan 8.290 nan 0.000 0.513 104 S N 0.589 116.260 115.700 -0.048 0.000 2.566 104 S HA 0.449 4.919 4.470 -0.000 0.000 0.280 104 S C 0.960 175.548 174.600 -0.019 0.000 1.343 104 S CA 0.093 58.266 58.200 -0.045 0.000 1.036 104 S CB 0.432 63.576 63.200 -0.093 0.000 0.866 104 S HN 0.323 nan 8.310 nan 0.000 0.526 105 K N 1.642 122.042 120.400 -0.000 0.000 2.168 105 K HA 0.384 4.704 4.320 -0.000 0.000 0.258 105 K C -0.506 176.105 176.600 0.019 0.000 1.010 105 K CA -0.490 55.805 56.287 0.013 0.000 0.929 105 K CB 0.701 33.215 32.500 0.025 0.000 0.998 105 K HN 0.512 nan 8.250 nan 0.000 0.479 106 L N 1.152 122.389 121.223 0.022 0.000 2.409 106 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 106 L C -1.376 175.517 176.870 0.039 0.000 0.980 106 L CA -0.684 54.174 54.840 0.030 0.000 0.826 106 L CB 2.057 44.127 42.059 0.017 0.000 1.268 106 L HN 0.266 nan 8.230 nan 0.000 0.407 107 V N 4.548 124.496 119.914 0.057 0.000 2.398 107 V HA 0.803 4.923 4.120 -0.000 0.000 0.286 107 V C 0.336 176.466 176.094 0.060 0.000 1.026 107 V CA -0.347 61.990 62.300 0.062 0.000 0.868 107 V CB 1.264 33.139 31.823 0.087 0.000 0.982 107 V HN 0.942 nan 8.190 nan 0.000 0.443 108 A N 5.065 127.910 122.820 0.042 0.000 2.249 108 A HA 0.720 5.040 4.320 -0.000 0.000 0.314 108 A C -0.488 177.122 177.584 0.043 0.000 1.290 108 A CA -0.436 51.623 52.037 0.037 0.000 0.893 108 A CB 0.874 19.881 19.000 0.013 0.000 1.165 108 A HN 0.668 nan 8.150 nan 0.000 0.530 109 V N 3.206 123.166 119.914 0.076 0.000 2.318 109 V HA 0.621 4.740 4.120 -0.000 0.000 0.271 109 V C 0.439 176.647 176.094 0.190 0.000 1.030 109 V CA 0.110 62.473 62.300 0.106 0.000 0.844 109 V CB 0.600 32.497 31.823 0.124 0.000 1.015 109 V HN 1.000 nan 8.190 nan 0.000 0.460 110 T N 2.771 117.405 114.554 0.133 0.000 2.853 110 T HA 0.546 4.896 4.350 -0.000 0.000 0.311 110 T C 0.930 175.635 174.700 0.008 0.000 1.307 110 T CA 0.314 62.407 62.100 -0.012 0.000 1.019 110 T CB 1.927 70.741 68.868 -0.090 0.000 1.264 110 T HN 0.607 nan 8.240 nan 0.000 0.497 111 G N 1.686 110.364 108.800 -0.204 0.000 2.880 111 G HA2 0.202 4.162 3.960 -0.000 0.000 0.209 111 G HA3 0.202 4.162 3.960 -0.000 0.000 0.209 111 G C 0.151 175.007 174.900 -0.073 0.000 1.157 111 G CA 0.137 45.197 45.100 -0.066 0.000 0.779 111 G HN 0.440 nan 8.290 nan 0.000 0.539 112 K N 0.749 121.088 120.400 -0.103 0.000 2.572 112 K HA 0.223 4.543 4.320 -0.000 0.000 0.244 112 K C 0.790 177.354 176.600 -0.060 0.000 0.965 112 K CA -0.600 55.640 56.287 -0.078 0.000 0.943 112 K CB 1.696 34.140 32.500 -0.094 0.000 1.154 112 K HN 0.399 nan 8.250 nan 0.000 0.447 113 R N 0.146 120.619 120.500 -0.046 0.000 2.235 113 R HA 0.029 4.369 4.340 -0.000 0.000 0.213 113 R C -0.154 176.125 176.300 -0.035 0.000 1.059 113 R CA 1.074 57.151 56.100 -0.039 0.000 0.997 113 R CB 0.209 30.487 30.300 -0.036 0.000 0.884 113 R HN 0.204 nan 8.270 nan 0.000 0.462 114 D N 1.383 121.762 120.400 -0.036 0.000 2.538 114 D HA 0.052 4.692 4.640 -0.000 0.000 0.231 114 D C -0.155 176.125 176.300 -0.034 0.000 1.229 114 D CA 0.081 54.062 54.000 -0.031 0.000 0.828 114 D CB 0.933 41.716 40.800 -0.028 0.000 1.035 114 D HN 0.310 nan 8.370 nan 0.000 0.495 115 S N -0.715 114.960 115.700 -0.042 0.000 2.608 115 S HA 0.139 4.609 4.470 -0.000 0.000 0.261 115 S C 1.650 176.228 174.600 -0.036 0.000 1.314 115 S CA -0.379 57.793 58.200 -0.045 0.000 0.992 115 S CB 1.852 65.014 63.200 -0.063 0.000 0.935 115 S HN -0.074 nan 8.310 nan 0.000 0.564 116 S N 0.498 116.177 115.700 -0.035 0.000 2.365 116 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 116 S C 1.688 176.272 174.600 -0.026 0.000 1.039 116 S CA 1.515 59.698 58.200 -0.028 0.000 1.033 116 S CB -0.776 62.408 63.200 -0.027 0.000 0.887 116 S HN 0.655 nan 8.310 nan 0.000 0.447 117 L N 1.596 122.801 121.223 -0.030 0.000 2.056 117 L HA 0.079 4.419 4.340 -0.000 0.000 0.207 117 L C 2.359 179.218 176.870 -0.018 0.000 1.078 117 L CA 1.744 56.570 54.840 -0.022 0.000 0.749 117 L CB -0.995 41.049 42.059 -0.026 0.000 0.901 117 L HN 0.241 nan 8.230 nan 0.000 0.433 118 A N -0.603 122.202 122.820 -0.026 0.000 1.902 118 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 118 A C 2.320 179.894 177.584 -0.016 0.000 1.181 118 A CA 1.947 53.972 52.037 -0.021 0.000 0.623 118 A CB -0.531 18.452 19.000 -0.029 0.000 0.818 118 A HN 0.491 nan 8.150 nan 0.000 0.443 119 K N -1.111 119.278 120.400 -0.018 0.000 2.209 119 K HA 0.013 4.333 4.320 -0.000 0.000 0.204 119 K C 1.783 178.376 176.600 -0.011 0.000 1.048 119 K CA 1.393 57.670 56.287 -0.015 0.000 0.940 119 K CB -0.187 32.303 32.500 -0.017 0.000 0.729 119 K HN 0.507 nan 8.250 nan 0.000 0.451 120 M N 0.162 119.755 119.600 -0.011 0.000 2.541 120 M HA 0.065 4.545 4.480 -0.000 0.000 0.252 120 M C 0.461 176.759 176.300 -0.004 0.000 1.125 120 M CA -0.046 55.249 55.300 -0.008 0.000 1.091 120 M CB 0.422 33.017 32.600 -0.008 0.000 1.420 120 M HN -0.003 nan 8.290 nan 0.000 0.486 121 A N 0.505 123.324 122.820 -0.002 0.000 2.340 121 A HA 0.128 4.448 4.320 -0.000 0.000 0.268 121 A C 0.490 178.077 177.584 0.006 0.000 1.100 121 A CA -0.518 51.522 52.037 0.005 0.000 0.803 121 A CB 0.346 19.351 19.000 0.007 0.000 1.043 121 A HN 0.290 nan 8.150 nan 0.000 0.488 122 D N 0.205 120.612 120.400 0.011 0.000 2.149 122 D HA -0.012 4.628 4.640 -0.000 0.000 0.201 122 D C 0.020 176.329 176.300 0.014 0.000 0.972 122 D CA 1.573 55.581 54.000 0.012 0.000 0.835 122 D CB 0.155 40.965 40.800 0.016 0.000 0.966 122 D HN 0.235 nan 8.370 nan 0.000 0.476 123 V N 1.719 121.645 119.914 0.020 0.000 2.531 123 V HA 0.200 4.320 4.120 -0.000 0.000 0.301 123 V C -0.108 175.994 176.094 0.014 0.000 1.034 123 V CA -0.703 61.609 62.300 0.020 0.000 0.865 123 V CB 2.565 34.409 31.823 0.034 0.000 0.995 123 V HN -0.224 nan 8.190 nan 0.000 0.424 124 V N 6.044 125.959 119.914 0.001 0.000 2.304 124 V HA 0.360 4.480 4.120 -0.000 0.000 0.269 124 V C 0.090 176.168 176.094 -0.027 0.000 1.036 124 V CA -0.311 61.983 62.300 -0.010 0.000 0.840 124 V CB 1.142 32.955 31.823 -0.017 0.000 1.036 124 V HN 0.872 nan 8.190 nan 0.000 0.466 125 M N 7.098 126.678 119.600 -0.034 0.000 2.261 125 M HA 0.374 4.854 4.480 -0.000 0.000 0.349 125 M C -0.602 175.615 176.300 -0.138 0.000 1.305 125 M CA 0.009 55.250 55.300 -0.100 0.000 1.240 125 M CB 0.697 33.249 32.600 -0.080 0.000 1.394 125 M HN 0.359 nan 8.290 nan 0.000 0.438 126 V N 5.840 125.675 119.914 -0.131 0.000 2.427 126 V HA 0.319 4.439 4.120 -0.000 0.000 0.268 126 V C -0.304 175.708 176.094 -0.136 0.000 1.046 126 V CA -0.396 61.848 62.300 -0.092 0.000 0.970 126 V CB 0.699 32.485 31.823 -0.062 0.000 1.001 126 V HN 0.537 nan 8.190 nan 0.000 0.476 127 V N 6.260 126.146 119.914 -0.046 0.000 2.419 127 V HA 0.360 4.480 4.120 -0.000 0.000 0.287 127 V C 0.060 176.252 176.094 0.164 0.000 1.017 127 V CA -0.949 61.329 62.300 -0.035 0.000 0.844 127 V CB 1.443 33.185 31.823 -0.134 0.000 1.011 127 V HN 0.799 nan 8.190 nan 0.000 0.429 128 K N 2.306 122.775 120.400 0.114 0.000 2.118 128 K HA 0.540 4.860 4.320 -0.000 0.000 0.267 128 K C 1.177 177.912 176.600 0.225 0.000 0.991 128 K CA 0.053 56.436 56.287 0.160 0.000 0.916 128 K CB 2.080 34.632 32.500 0.087 0.000 1.041 128 K HN 0.721 nan 8.250 nan 0.000 0.455 129 G N 1.946 110.902 108.800 0.259 0.000 2.490 129 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.211 129 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.211 129 G C 0.196 175.259 174.900 0.272 0.000 1.159 129 G CA 0.353 45.608 45.100 0.259 0.000 0.819 129 G HN 0.442 nan 8.290 nan 0.000 0.539 130 K N 0.318 120.835 120.400 0.195 0.000 2.138 130 K HA 0.580 4.900 4.320 -0.000 0.000 0.263 130 K C -0.362 176.297 176.600 0.100 0.000 0.965 130 K CA -0.539 55.860 56.287 0.186 0.000 0.868 130 K CB 1.078 33.640 32.500 0.104 0.000 1.083 130 K HN -0.005 nan 8.250 nan 0.000 0.443 131 M N 4.007 123.628 119.600 0.035 0.000 2.409 131 M HA 0.110 4.590 4.480 -0.000 0.000 0.329 131 M C 1.385 177.678 176.300 -0.012 0.000 1.180 131 M CA -0.644 54.616 55.300 -0.066 0.000 1.053 131 M CB 1.557 34.019 32.600 -0.231 0.000 1.586 131 M HN 0.702 nan 8.290 nan 0.000 0.461 132 K N 1.285 121.681 120.400 -0.006 0.000 2.066 132 K HA -0.293 4.027 4.320 -0.000 0.000 0.221 132 K C 1.353 177.954 176.600 0.002 0.000 1.056 132 K CA 2.764 59.052 56.287 0.002 0.000 0.950 132 K CB -1.339 31.166 32.500 0.008 0.000 0.726 132 K HN 0.830 nan 8.250 nan 0.000 0.456 133 Q N 1.570 121.368 119.800 -0.003 0.000 2.360 133 Q HA 0.136 4.476 4.340 -0.000 0.000 0.202 133 Q C 0.335 176.340 176.000 0.008 0.000 0.915 133 Q CA 0.439 56.243 55.803 0.001 0.000 0.943 133 Q CB -0.313 28.423 28.738 -0.003 0.000 1.064 133 Q HN 0.703 nan 8.270 nan 0.000 0.511 134 E N 0.347 120.556 120.200 0.014 0.000 2.354 134 E HA 0.499 4.849 4.350 -0.000 0.000 0.269 134 E C 0.123 176.742 176.600 0.033 0.000 1.036 134 E CA -0.218 56.202 56.400 0.033 0.000 0.876 134 E CB 0.810 30.548 29.700 0.064 0.000 1.009 134 E HN 0.599 nan 8.360 nan 0.000 0.416 135 R N 1.692 122.212 120.500 0.033 0.000 2.265 135 R HA 0.220 4.560 4.340 -0.000 0.000 0.314 135 R C 0.761 177.082 176.300 0.036 0.000 1.053 135 R CA 0.602 56.720 56.100 0.029 0.000 0.931 135 R CB -0.779 29.536 30.300 0.025 0.000 1.024 135 R HN 0.819 nan 8.270 nan 0.000 0.457 136 D N 1.385 121.803 120.400 0.031 0.000 2.123 136 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 136 D C 2.031 178.351 176.300 0.033 0.000 0.992 136 D CA 2.128 56.148 54.000 0.033 0.000 0.833 136 D CB -0.323 40.491 40.800 0.024 0.000 0.954 136 D HN 0.948 nan 8.370 nan 0.000 0.455 137 E N -0.160 120.056 120.200 0.028 0.000 2.268 137 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 137 E C 2.006 178.625 176.600 0.032 0.000 0.995 137 E CA 1.107 57.523 56.400 0.027 0.000 0.836 137 E CB -0.353 29.360 29.700 0.022 0.000 0.763 137 E HN 0.659 nan 8.360 nan 0.000 0.491 138 I N -0.367 120.225 120.570 0.036 0.000 2.429 138 I HA 0.017 4.187 4.170 -0.000 0.000 0.247 138 I C 2.501 178.648 176.117 0.050 0.000 1.099 138 I CA 0.600 61.924 61.300 0.041 0.000 1.422 138 I CB -0.757 37.266 38.000 0.038 0.000 1.112 138 I HN 0.332 nan 8.210 nan 0.000 0.430 139 L N 1.404 122.658 121.223 0.052 0.000 2.046 139 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 139 L C 2.758 179.663 176.870 0.059 0.000 1.077 139 L CA 2.268 57.140 54.840 0.053 0.000 0.747 139 L CB -0.706 41.390 42.059 0.062 0.000 0.896 139 L HN 0.341 nan 8.230 nan 0.000 0.432 140 S N -1.608 114.124 115.700 0.053 0.000 2.423 140 S HA -0.243 4.227 4.470 -0.000 0.000 0.231 140 S C 1.972 176.606 174.600 0.056 0.000 1.014 140 S CA 1.062 59.294 58.200 0.053 0.000 0.965 140 S CB -0.518 62.706 63.200 0.040 0.000 0.785 140 S HN 0.600 nan 8.310 nan 0.000 0.495 141 Q N 1.334 121.167 119.800 0.055 0.000 2.079 141 Q HA 0.130 4.470 4.340 -0.000 0.000 0.200 141 Q C 1.966 178.010 176.000 0.073 0.000 0.974 141 Q CA 1.676 57.511 55.803 0.053 0.000 0.840 141 Q CB -0.572 28.194 28.738 0.046 0.000 0.898 141 Q HN 0.677 nan 8.270 nan 0.000 0.430 142 L N -0.858 120.432 121.223 0.112 0.000 2.179 142 L HA 0.184 4.524 4.340 -0.000 0.000 0.208 142 L C 0.566 177.598 176.870 0.271 0.000 1.096 142 L CA 0.643 55.605 54.840 0.204 0.000 0.779 142 L CB -0.022 42.196 42.059 0.265 0.000 0.922 142 L HN 0.167 nan 8.230 nan 0.000 0.443 143 A N 0.372 123.319 122.820 0.211 0.000 3.216 143 A HA 0.456 4.776 4.320 -0.000 0.000 0.321 143 A C -2.539 175.117 177.584 0.119 0.000 1.042 143 A CA -1.081 51.097 52.037 0.236 0.000 0.838 143 A CB -0.165 18.960 19.000 0.210 0.000 1.136 143 A HN -0.122 nan 8.150 nan 0.000 0.483 144 P HA 0.328 nan 4.420 nan 0.000 0.274 144 P C 0.541 177.875 177.300 0.057 0.000 1.237 144 P CA 0.126 63.259 63.100 0.056 0.000 0.793 144 P CB 0.792 32.512 31.700 0.035 0.000 0.977 145 L N 0.206 121.457 121.223 0.046 0.000 3.717 145 L HA -0.285 4.055 4.340 -0.000 0.000 0.414 145 L C 1.108 178.015 176.870 0.061 0.000 1.228 145 L CA 0.727 55.593 54.840 0.042 0.000 0.918 145 L CB -2.601 39.480 42.059 0.035 0.000 1.865 145 L HN 0.905 nan 8.230 nan 0.000 0.922 146 G N -2.206 106.640 108.800 0.077 0.000 2.143 146 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.249 146 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.249 146 G C 0.626 175.626 174.900 0.166 0.000 0.981 146 G CA 0.665 45.839 45.100 0.123 0.000 0.665 146 G HN 0.347 nan 8.290 nan 0.000 0.528 147 T N 0.209 114.839 114.554 0.127 0.000 2.699 147 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 147 T C 2.319 177.090 174.700 0.118 0.000 1.036 147 T CA 2.165 64.345 62.100 0.133 0.000 1.147 147 T CB -0.175 68.788 68.868 0.158 0.000 0.862 147 T HN 0.393 nan 8.240 nan 0.000 0.446 148 M N 0.572 120.221 119.600 0.083 0.000 2.175 148 M HA 0.097 4.577 4.480 -0.000 0.000 0.264 148 M C 1.745 178.067 176.300 0.036 0.000 1.063 148 M CA 1.135 56.421 55.300 -0.022 0.000 1.119 148 M CB -0.731 31.767 32.600 -0.170 0.000 1.377 148 M HN 0.302 nan 8.290 nan 0.000 0.415 149 F N 0.795 120.749 119.950 0.007 0.000 2.095 149 F HA -0.208 4.319 4.527 0.000 0.000 0.298 149 F C 1.856 177.670 175.800 0.023 0.000 1.104 149 F CA 2.211 60.221 58.000 0.018 0.000 1.232 149 F CB -0.511 38.496 39.000 0.012 0.000 0.987 149 F HN 0.264 nan 8.300 nan 0.000 0.475 150 E N 0.556 120.697 120.200 -0.098 0.000 2.051 150 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 150 E C 2.313 178.799 176.600 -0.191 0.000 0.991 150 E CA 1.775 58.065 56.400 -0.183 0.000 0.799 150 E CB -0.396 29.332 29.700 0.047 0.000 0.748 150 E HN 0.464 nan 8.360 nan 0.000 0.449 151 L N 0.565 121.738 121.223 -0.083 0.000 2.046 151 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 151 L C 2.536 179.349 176.870 -0.095 0.000 1.077 151 L CA 1.237 56.047 54.840 -0.050 0.000 0.747 151 L CB -0.567 41.497 42.059 0.008 0.000 0.896 151 L HN 0.183 nan 8.230 nan 0.000 0.432 152 T N -0.167 114.304 114.554 -0.139 0.000 2.777 152 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 152 T C 2.033 176.644 174.700 -0.149 0.000 1.040 152 T CA 1.238 63.273 62.100 -0.109 0.000 1.141 152 T CB -0.221 68.606 68.868 -0.069 0.000 0.868 152 T HN 0.435 nan 8.240 nan 0.000 0.444 153 A N 1.600 124.193 122.820 -0.378 0.000 1.902 153 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 153 A C 2.321 179.827 177.584 -0.129 0.000 1.181 153 A CA 1.735 53.574 52.037 -0.329 0.000 0.623 153 A CB -0.735 17.828 19.000 -0.728 0.000 0.818 153 A HN 0.508 nan 8.150 nan 0.000 0.443 154 M N -0.527 118.991 119.600 -0.137 0.000 2.086 154 M HA -0.130 4.350 4.480 -0.000 0.000 0.261 154 M C 1.930 178.198 176.300 -0.054 0.000 1.067 154 M CA 1.922 57.179 55.300 -0.072 0.000 1.116 154 M CB -0.310 32.269 32.600 -0.036 0.000 1.348 154 M HN 0.418 nan 8.290 nan 0.000 0.407 155 I N -0.270 120.281 120.570 -0.032 0.000 2.252 155 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 155 I C 2.308 178.419 176.117 -0.009 0.000 1.102 155 I CA 1.304 62.596 61.300 -0.012 0.000 1.385 155 I CB -0.486 37.517 38.000 0.004 0.000 1.064 155 I HN 0.355 nan 8.210 nan 0.000 0.414 156 F N 1.620 121.503 119.950 -0.111 0.000 2.095 156 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 156 F C 2.177 177.893 175.800 -0.140 0.000 1.104 156 F CA 1.738 59.670 58.000 -0.114 0.000 1.232 156 F CB -0.140 38.780 39.000 -0.134 0.000 0.987 156 F HN -0.119 nan 8.300 nan 0.000 0.475 157 L N 0.074 120.991 121.223 -0.510 0.000 2.141 157 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 157 L C 2.059 178.709 176.870 -0.367 0.000 1.094 157 L CA 1.158 55.567 54.840 -0.720 0.000 0.763 157 L CB -0.791 40.839 42.059 -0.714 0.000 0.908 157 L HN 0.123 nan 8.230 nan 0.000 0.437 158 D N 0.185 120.473 120.400 -0.187 0.000 2.178 158 D HA -0.118 4.522 4.640 -0.000 0.000 0.202 158 D C 2.239 178.477 176.300 -0.104 0.000 0.974 158 D CA 1.375 55.330 54.000 -0.074 0.000 0.841 158 D CB 0.107 40.891 40.800 -0.027 0.000 0.953 158 D HN 0.299 nan 8.370 nan 0.000 0.478 159 A N 0.740 123.461 122.820 -0.166 0.000 1.933 159 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 159 A C 2.171 179.648 177.584 -0.180 0.000 1.175 159 A CA 0.854 52.810 52.037 -0.135 0.000 0.628 159 A CB -0.626 18.319 19.000 -0.092 0.000 0.814 159 A HN 0.239 nan 8.150 nan 0.000 0.444 160 L N -0.182 120.818 121.223 -0.371 0.000 2.046 160 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 160 L C 2.379 179.197 176.870 -0.086 0.000 1.077 160 L CA 1.722 56.379 54.840 -0.305 0.000 0.747 160 L CB -0.409 41.298 42.059 -0.586 0.000 0.896 160 L HN 0.149 nan 8.230 nan 0.000 0.432 161 V N 0.057 119.955 119.914 -0.027 0.000 2.332 161 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 161 V C 2.795 178.899 176.094 0.017 0.000 1.055 161 V CA 1.702 64.029 62.300 0.046 0.000 1.038 161 V CB -1.306 30.565 31.823 0.079 0.000 0.651 161 V HN 0.623 nan 8.190 nan 0.000 0.450 162 A N -0.129 122.686 122.820 -0.008 0.000 1.908 162 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 162 A C 2.194 179.774 177.584 -0.006 0.000 1.181 162 A CA 2.226 54.259 52.037 -0.006 0.000 0.627 162 A CB -0.509 18.484 19.000 -0.011 0.000 0.818 162 A HN 0.592 nan 8.150 nan 0.000 0.445 163 E N 0.267 120.459 120.200 -0.014 0.000 2.047 163 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 163 E C 1.705 178.303 176.600 -0.004 0.000 0.987 163 E CA 1.491 57.886 56.400 -0.008 0.000 0.799 163 E CB -0.411 29.284 29.700 -0.008 0.000 0.752 163 E HN 0.627 nan 8.360 nan 0.000 0.449 164 I N 0.079 120.657 120.570 0.013 0.000 2.226 164 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 164 I C 2.495 178.615 176.117 0.004 0.000 1.100 164 I CA 1.206 62.526 61.300 0.033 0.000 1.374 164 I CB -0.308 37.750 38.000 0.096 0.000 1.057 164 I HN 0.220 nan 8.210 nan 0.000 0.413 165 M N -0.511 119.092 119.600 0.005 0.000 2.108 165 M HA -0.263 4.217 4.480 -0.000 0.000 0.261 165 M C 2.446 178.721 176.300 -0.042 0.000 1.066 165 M CA 1.745 57.038 55.300 -0.012 0.000 1.107 165 M CB -0.441 32.160 32.600 0.001 0.000 1.356 165 M HN 0.326 nan 8.290 nan 0.000 0.406 166 M N 0.625 120.203 119.600 -0.037 0.000 2.086 166 M HA -0.218 4.262 4.480 -0.000 0.000 0.261 166 M C 1.859 178.065 176.300 -0.158 0.000 1.067 166 M CA 1.985 57.256 55.300 -0.048 0.000 1.116 166 M CB -0.720 31.869 32.600 -0.017 0.000 1.348 166 M HN 0.314 nan 8.290 nan 0.000 0.407 167 Q N -0.236 119.473 119.800 -0.152 0.000 2.224 167 Q HA -0.122 4.218 4.340 -0.000 0.000 0.203 167 Q C 1.316 177.066 176.000 -0.416 0.000 0.970 167 Q CA 0.994 56.664 55.803 -0.222 0.000 0.865 167 Q CB 0.063 28.744 28.738 -0.094 0.000 0.922 167 Q HN 0.405 nan 8.270 nan 0.000 0.445 168 K N -0.349 119.865 120.400 -0.310 0.000 2.374 168 K HA 0.041 4.361 4.320 -0.000 0.000 0.196 168 K C -0.472 176.009 176.600 -0.199 0.000 1.023 168 K CA 0.114 56.251 56.287 -0.251 0.000 1.103 168 K CB 0.407 32.840 32.500 -0.112 0.000 0.848 168 K HN 0.245 nan 8.250 nan 0.000 0.528 169 H N -0.107 118.958 119.070 -0.008 0.000 2.770 169 H HA -0.176 4.380 4.556 0.000 0.000 0.309 169 H C -0.311 175.005 175.328 -0.020 0.000 1.206 169 H CA 0.474 56.515 56.048 -0.012 0.000 1.147 169 H CB -2.502 27.253 29.762 -0.013 0.000 1.422 169 H HN 0.123 nan 8.280 nan 0.000 0.420 170 L N 0.783 122.023 121.223 0.028 0.000 2.343 170 L HA 0.471 4.811 4.340 -0.000 0.000 0.275 170 L C 1.274 178.147 176.870 0.005 0.000 1.056 170 L CA -0.297 54.546 54.840 0.006 0.000 0.804 170 L CB 1.833 43.880 42.059 -0.020 0.000 1.203 170 L HN 0.317 nan 8.230 nan 0.000 0.440 171 T N -3.220 111.330 114.554 -0.008 0.000 2.927 171 T HA 0.219 4.569 4.350 -0.000 0.000 0.286 171 T C 0.705 175.383 174.700 -0.036 0.000 1.040 171 T CA -0.723 61.368 62.100 -0.015 0.000 1.010 171 T CB 1.787 70.646 68.868 -0.015 0.000 1.177 171 T HN 0.708 nan 8.240 nan 0.000 0.546 172 E N 0.324 120.499 120.200 -0.041 0.000 2.118 172 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 172 E C 2.006 178.543 176.600 -0.104 0.000 0.992 172 E CA 1.350 57.710 56.400 -0.068 0.000 0.804 172 E CB -0.068 29.598 29.700 -0.057 0.000 0.741 172 E HN 0.479 nan 8.360 nan 0.000 0.458 173 K N 0.540 120.890 120.400 -0.082 0.000 2.097 173 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 173 K C 1.666 178.202 176.600 -0.107 0.000 1.049 173 K CA 1.505 57.735 56.287 -0.094 0.000 0.933 173 K CB -0.590 31.873 32.500 -0.061 0.000 0.717 173 K HN 0.422 nan 8.250 nan 0.000 0.442 174 D N 0.308 120.658 120.400 -0.083 0.000 2.117 174 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 174 D C 1.833 178.068 176.300 -0.109 0.000 0.987 174 D CA 1.093 55.046 54.000 -0.078 0.000 0.829 174 D CB -0.112 40.656 40.800 -0.053 0.000 0.961 174 D HN 0.110 nan 8.370 nan 0.000 0.460 175 L N 1.000 122.143 121.223 -0.134 0.000 2.109 175 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 175 L C 2.316 178.946 176.870 -0.400 0.000 1.086 175 L CA 1.147 55.874 54.840 -0.188 0.000 0.760 175 L CB -0.655 41.315 42.059 -0.149 0.000 0.910 175 L HN -0.006 nan 8.230 nan 0.000 0.437 176 E N -0.171 119.752 120.200 -0.462 0.000 2.171 176 E HA -0.274 4.076 4.350 -0.000 0.000 0.197 176 E C 2.205 178.552 176.600 -0.423 0.000 0.997 176 E CA 1.086 57.046 56.400 -0.734 0.000 0.810 176 E CB -0.004 29.442 29.700 -0.423 0.000 0.738 176 E HN 0.484 nan 8.360 nan 0.000 0.467 177 A N 0.798 123.493 122.820 -0.207 0.000 1.972 177 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 177 A C 2.018 179.582 177.584 -0.033 0.000 1.169 177 A CA 1.297 53.283 52.037 -0.086 0.000 0.635 177 A CB -0.225 18.737 19.000 -0.064 0.000 0.810 177 A HN 0.162 nan 8.150 nan 0.000 0.446 178 R N -1.001 119.466 120.500 -0.054 0.000 2.282 178 R HA 0.106 4.446 4.340 -0.000 0.000 0.195 178 R C 0.288 176.663 176.300 0.124 0.000 0.909 178 R CA 0.288 56.408 56.100 0.033 0.000 1.039 178 R CB -0.118 30.212 30.300 0.049 0.000 1.015 178 R HN 0.938 nan 8.270 nan 0.000 0.513 179 H N -0.533 118.455 119.070 -0.137 0.000 2.707 179 H HA 0.481 5.037 4.556 -0.000 0.000 0.359 179 H C -0.219 175.095 175.328 -0.024 0.000 1.113 179 H CA -0.677 55.283 56.048 -0.147 0.000 1.422 179 H CB 0.838 30.317 29.762 -0.471 0.000 1.443 179 H HN -0.046 nan 8.280 nan 0.000 0.591 180 A N 2.433 125.282 122.820 0.048 0.000 2.498 180 A HA 0.224 4.544 4.320 -0.000 0.000 0.239 180 A C 1.214 178.655 177.584 -0.238 0.000 1.068 180 A CA 0.032 52.035 52.037 -0.056 0.000 0.766 180 A CB 0.175 19.170 19.000 -0.008 0.000 1.003 180 A HN 1.000 nan 8.150 nan 0.000 0.497 181 V N 0.249 120.065 119.914 -0.164 0.000 3.485 181 V HA 0.170 4.290 4.120 -0.000 0.000 0.280 181 V C 1.452 177.485 176.094 -0.102 0.000 1.495 181 V CA 0.548 62.738 62.300 -0.184 0.000 1.018 181 V CB -1.048 30.696 31.823 -0.132 0.000 0.818 181 V HN 0.721 nan 8.190 nan 0.000 0.436 182 L N 0.574 121.757 121.223 -0.068 0.000 2.046 182 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 182 L C 2.584 179.428 176.870 -0.043 0.000 1.077 182 L CA 2.339 57.152 54.840 -0.044 0.000 0.747 182 L CB -0.341 41.701 42.059 -0.029 0.000 0.896 182 L HN 0.390 nan 8.230 nan 0.000 0.432 183 E N -0.951 119.220 120.200 -0.048 0.000 2.478 183 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 183 E C 1.659 178.231 176.600 -0.047 0.000 1.045 183 E CA 0.130 56.506 56.400 -0.041 0.000 0.868 183 E CB 0.377 30.057 29.700 -0.034 0.000 0.885 183 E HN 0.435 nan 8.360 nan 0.000 0.505 184 E N -0.127 120.032 120.200 -0.068 0.000 2.244 184 E HA 0.132 4.482 4.350 -0.000 0.000 0.196 184 E C 1.168 177.734 176.600 -0.057 0.000 0.939 184 E CA 0.677 57.035 56.400 -0.070 0.000 0.884 184 E CB 0.390 30.022 29.700 -0.113 0.000 0.850 184 E HN 0.167 nan 8.360 nan 0.000 0.481 185 G N 0.000 108.764 108.800 -0.060 0.000 5.446 185 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 185 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 185 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 185 G HN 0.000 nan 8.290 nan 0.000 0.925