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 3n7q_1_A DATA FIRST_RESID 100 DATA SEQUENCE MITNEQDLKM FLLSKGASKE VIASIISRYP RAITRTPENL SKRWDLWRKI DATA SEQUENCE VTSDLEIVNI LERSPESFFR SNNNLNLENN IKFLYSVGLT RKCLCRLLTN DATA SEQUENCE APRTFSNSLD LNKQMVEFLQ AAGLSLGHND PADFVRKIIF KNPFILIQST DATA SEQUENCE KRVKANIEFL RSTFNLNSEE LLVLICGPGA EILDLSNDYA RRSYANIKEK DATA SEQUENCE LFSLGCTEEE VQKFVLSYPD VIFLAEKKFN DKIDCLMEEN ISISQIIENP DATA SEQUENCE RVLDSSISTL KSRIKELVNA GCNLSTLNIT LLSWSKKRYE AKLKKLSR 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 100 M HA 0.000 nan 4.480 nan 0.000 0.227 100 M C 0.000 176.300 176.300 0.000 0.000 1.140 100 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 100 M CB 0.000 32.600 32.600 0.000 0.000 1.302 101 I N 1.331 121.902 120.570 0.001 0.000 2.569 101 I HA 0.352 4.522 4.170 -0.001 0.000 0.290 101 I C -0.367 175.751 176.117 0.002 0.000 1.088 101 I CA -0.494 60.808 61.300 0.002 0.000 1.047 101 I CB 2.313 40.315 38.000 0.004 0.000 1.237 101 I HN 0.710 nan 8.210 nan 0.000 0.421 102 T N 1.459 116.015 114.554 0.002 0.000 2.874 102 T HA 0.232 4.581 4.350 -0.001 0.000 0.281 102 T C 0.972 175.673 174.700 0.002 0.000 0.994 102 T CA -0.448 61.652 62.100 0.001 0.000 1.015 102 T CB 1.234 70.101 68.868 -0.001 0.000 1.028 102 T HN 0.491 nan 8.240 nan 0.000 0.523 103 N N 0.626 119.326 118.700 0.000 0.000 2.091 103 N HA -0.148 4.592 4.740 -0.001 0.000 0.193 103 N C 1.720 177.232 175.510 0.004 0.000 1.021 103 N CA 1.641 54.692 53.050 0.001 0.000 0.862 103 N CB -0.407 38.079 38.487 -0.002 0.000 1.018 103 N HN 0.817 nan 8.380 nan 0.000 0.429 104 E N 0.165 120.365 120.200 -0.000 0.000 2.110 104 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 104 E C 1.633 178.239 176.600 0.010 0.000 0.988 104 E CA 0.764 57.164 56.400 -0.000 0.000 0.804 104 E CB 0.138 29.834 29.700 -0.006 0.000 0.745 104 E HN 0.398 nan 8.360 nan 0.000 0.458 105 Q N 0.717 120.523 119.800 0.010 0.000 2.045 105 Q HA -0.217 4.122 4.340 -0.001 0.000 0.206 105 Q C 1.789 177.806 176.000 0.027 0.000 0.991 105 Q CA 1.781 57.592 55.803 0.014 0.000 0.851 105 Q CB -0.607 28.137 28.738 0.010 0.000 0.911 105 Q HN 0.343 nan 8.270 nan 0.000 0.418 106 D N 0.594 121.011 120.400 0.029 0.000 2.104 106 D HA -0.157 4.483 4.640 -0.001 0.000 0.194 106 D C 1.920 178.270 176.300 0.082 0.000 0.994 106 D CA 0.824 54.850 54.000 0.043 0.000 0.830 106 D CB -0.221 40.593 40.800 0.023 0.000 0.959 106 D HN 0.067 nan 8.370 nan 0.000 0.452 107 L N 0.792 122.058 121.223 0.073 0.000 2.093 107 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 107 L C 1.761 178.714 176.870 0.137 0.000 1.085 107 L CA 1.733 56.645 54.840 0.121 0.000 0.755 107 L CB -0.210 41.892 42.059 0.073 0.000 0.904 107 L HN -0.107 nan 8.230 nan 0.000 0.435 108 K N -1.165 119.278 120.400 0.071 0.000 2.002 108 K HA -0.188 4.131 4.320 -0.001 0.000 0.209 108 K C 2.130 178.751 176.600 0.034 0.000 1.048 108 K CA 2.036 58.348 56.287 0.042 0.000 0.930 108 K CB -0.278 32.233 32.500 0.019 0.000 0.714 108 K HN 0.308 nan 8.250 nan 0.000 0.438 109 M N -0.167 119.458 119.600 0.042 0.000 2.088 109 M HA -0.245 4.234 4.480 -0.001 0.000 0.256 109 M C 2.227 178.534 176.300 0.012 0.000 1.071 109 M CA 1.838 57.152 55.300 0.024 0.000 1.097 109 M CB -0.484 32.141 32.600 0.041 0.000 1.315 109 M HN 0.146 nan 8.290 nan 0.000 0.406 110 F N 1.072 120.978 119.950 -0.073 0.000 2.095 110 F HA -0.224 4.303 4.527 -0.001 0.000 0.298 110 F C 1.983 177.669 175.800 -0.190 0.000 1.104 110 F CA 1.640 59.567 58.000 -0.121 0.000 1.232 110 F CB -0.367 38.587 39.000 -0.078 0.000 0.987 110 F HN 0.001 nan 8.300 nan 0.000 0.475 111 L N -0.342 120.833 121.223 -0.080 0.000 2.056 111 L HA -0.223 4.117 4.340 -0.001 0.000 0.207 111 L C 2.517 179.245 176.870 -0.236 0.000 1.078 111 L CA 1.140 55.878 54.840 -0.170 0.000 0.749 111 L CB -0.740 41.347 42.059 0.047 0.000 0.901 111 L HN 0.253 nan 8.230 nan 0.000 0.433 112 L N -0.315 120.815 121.223 -0.156 0.000 2.083 112 L HA -0.206 4.134 4.340 -0.001 0.000 0.209 112 L C 2.764 179.509 176.870 -0.208 0.000 1.083 112 L CA 1.562 56.317 54.840 -0.141 0.000 0.752 112 L CB -0.475 41.533 42.059 -0.086 0.000 0.899 112 L HN 0.364 nan 8.230 nan 0.000 0.433 113 S N -1.083 114.446 115.700 -0.286 0.000 2.547 113 S HA -0.092 4.377 4.470 -0.001 0.000 0.235 113 S C 1.684 176.015 174.600 -0.448 0.000 0.980 113 S CA 0.626 58.631 58.200 -0.325 0.000 0.941 113 S CB -0.111 62.888 63.200 -0.335 0.000 0.763 113 S HN 0.252 nan 8.310 nan 0.000 0.532 114 K N 0.326 120.395 120.400 -0.553 0.000 2.353 114 K HA 0.322 4.641 4.320 -0.001 0.000 0.195 114 K C 1.301 177.751 176.600 -0.250 0.000 1.031 114 K CA 0.612 56.539 56.287 -0.600 0.000 1.079 114 K CB 0.208 32.027 32.500 -1.135 0.000 0.857 114 K HN 0.549 nan 8.250 nan 0.000 0.535 115 G N 0.930 109.620 108.800 -0.183 0.000 2.148 115 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.203 115 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.203 115 G C 0.113 174.986 174.900 -0.045 0.000 0.993 115 G CA 0.003 45.053 45.100 -0.083 0.000 0.661 115 G HN 0.414 nan 8.290 nan 0.000 0.518 116 A N 0.844 123.629 122.820 -0.058 0.000 2.362 116 A HA 0.759 5.079 4.320 -0.001 0.000 0.276 116 A C 1.082 178.655 177.584 -0.019 0.000 1.153 116 A CA 0.844 52.872 52.037 -0.015 0.000 0.813 116 A CB 0.382 19.382 19.000 0.001 0.000 1.081 116 A HN 2.021 nan 8.150 nan 0.000 0.507 117 S N 2.533 118.231 115.700 -0.004 0.000 2.569 117 S HA 0.039 4.508 4.470 -0.001 0.000 0.274 117 S C 0.877 175.474 174.600 -0.005 0.000 1.353 117 S CA 0.351 58.548 58.200 -0.005 0.000 1.023 117 S CB 0.461 63.662 63.200 0.002 0.000 0.876 117 S HN 0.686 nan 8.310 nan 0.000 0.540 118 K N 1.026 121.422 120.400 -0.007 0.000 2.280 118 K HA -0.159 4.161 4.320 -0.001 0.000 0.202 118 K C 2.257 178.857 176.600 0.000 0.000 1.047 118 K CA 1.713 57.996 56.287 -0.005 0.000 0.942 118 K CB -0.133 32.363 32.500 -0.007 0.000 0.739 118 K HN 0.925 nan 8.250 nan 0.000 0.457 119 E N 0.702 120.903 120.200 0.003 0.000 2.021 119 E HA -0.148 4.202 4.350 -0.001 0.000 0.189 119 E C 1.971 178.578 176.600 0.011 0.000 0.980 119 E CA 1.261 57.665 56.400 0.006 0.000 0.803 119 E CB -0.552 29.152 29.700 0.006 0.000 0.766 119 E HN 0.073 nan 8.360 nan 0.000 0.449 120 V N 0.689 120.612 119.914 0.015 0.000 2.317 120 V HA -0.308 3.812 4.120 -0.001 0.000 0.251 120 V C 2.394 178.503 176.094 0.025 0.000 1.065 120 V CA 2.012 64.327 62.300 0.024 0.000 1.049 120 V CB -0.883 30.958 31.823 0.030 0.000 0.651 120 V HN 0.354 nan 8.190 nan 0.000 0.450 121 I N 1.252 121.834 120.570 0.020 0.000 2.127 121 I HA -0.232 3.937 4.170 -0.001 0.000 0.241 121 I C 3.046 179.165 176.117 0.004 0.000 1.075 121 I CA 2.024 63.335 61.300 0.018 0.000 1.334 121 I CB -0.923 37.085 38.000 0.013 0.000 1.040 121 I HN 0.443 nan 8.210 nan 0.000 0.405 122 A N 0.514 123.336 122.820 0.003 0.000 1.858 122 A HA -0.207 4.112 4.320 -0.001 0.000 0.216 122 A C 2.464 180.048 177.584 -0.000 0.000 1.190 122 A CA 2.234 54.270 52.037 -0.002 0.000 0.617 122 A CB -0.908 18.092 19.000 0.000 0.000 0.827 122 A HN 0.429 nan 8.150 nan 0.000 0.443 123 S N 0.376 116.081 115.700 0.007 0.000 2.460 123 S HA -0.287 4.182 4.470 -0.001 0.000 0.241 123 S C 1.779 176.386 174.600 0.011 0.000 1.051 123 S CA 1.825 60.033 58.200 0.013 0.000 1.223 123 S CB -0.960 62.253 63.200 0.021 0.000 1.160 123 S HN 0.518 nan 8.310 nan 0.000 0.424 124 I N 1.608 122.186 120.570 0.013 0.000 2.121 124 I HA -0.306 3.863 4.170 -0.001 0.000 0.243 124 I C 2.239 178.331 176.117 -0.041 0.000 1.047 124 I CA 1.716 63.015 61.300 -0.001 0.000 1.308 124 I CB -0.669 37.333 38.000 0.005 0.000 1.015 124 I HN 0.295 nan 8.210 nan 0.000 0.410 125 I N -0.053 120.486 120.570 -0.052 0.000 2.208 125 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 125 I C 2.646 178.740 176.117 -0.038 0.000 1.097 125 I CA 1.316 62.573 61.300 -0.070 0.000 1.363 125 I CB -0.385 37.584 38.000 -0.053 0.000 1.051 125 I HN 0.190 nan 8.210 nan 0.000 0.413 126 S N 0.527 116.218 115.700 -0.016 0.000 2.368 126 S HA -0.149 4.320 4.470 -0.001 0.000 0.225 126 S C 2.010 176.615 174.600 0.009 0.000 1.030 126 S CA 1.272 59.469 58.200 -0.006 0.000 0.999 126 S CB -0.213 62.988 63.200 0.001 0.000 0.844 126 S HN 0.407 nan 8.310 nan 0.000 0.459 127 R N -1.059 119.460 120.500 0.032 0.000 2.189 127 R HA 0.054 4.393 4.340 -0.001 0.000 0.218 127 R C -0.144 176.245 176.300 0.148 0.000 1.074 127 R CA 0.777 56.923 56.100 0.077 0.000 0.991 127 R CB 0.023 30.377 30.300 0.090 0.000 0.883 127 R HN 0.325 nan 8.270 nan 0.000 0.457 128 Y N 0.345 120.601 120.300 -0.073 0.000 2.535 128 Y HA 0.246 4.795 4.550 -0.001 0.000 0.341 128 Y C -2.119 173.714 175.900 -0.111 0.000 1.041 128 Y CA -2.847 55.205 58.100 -0.080 0.000 1.307 128 Y CB 1.759 40.163 38.460 -0.093 0.000 1.095 128 Y HN -0.121 nan 8.280 nan 0.000 0.534 129 P HA -0.171 nan 4.420 nan 0.000 0.216 129 P C 1.387 178.614 177.300 -0.121 0.000 1.150 129 P CA 1.332 64.348 63.100 -0.140 0.000 0.843 129 P CB 0.413 32.020 31.700 -0.155 0.000 0.787 130 R N -0.560 119.819 120.500 -0.202 0.000 2.276 130 R HA 0.155 4.495 4.340 -0.001 0.000 0.203 130 R C 2.035 178.420 176.300 0.142 0.000 1.017 130 R CA 0.809 56.878 56.100 -0.051 0.000 1.010 130 R CB -1.186 29.053 30.300 -0.103 0.000 0.900 130 R HN 0.054 nan 8.270 nan 0.000 0.469 131 A N 0.720 123.641 122.820 0.167 0.000 1.908 131 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 131 A C 1.785 179.375 177.584 0.010 0.000 1.181 131 A CA 1.406 53.423 52.037 -0.034 0.000 0.627 131 A CB -0.553 17.995 19.000 -0.754 0.000 0.818 131 A HN 0.344 nan 8.150 nan 0.000 0.445 132 I N 0.096 120.651 120.570 -0.024 0.000 3.334 132 I HA -0.081 4.088 4.170 -0.001 0.000 0.282 132 I C 0.901 177.030 176.117 0.020 0.000 1.313 132 I CA 1.224 62.520 61.300 -0.008 0.000 1.396 132 I CB -0.673 37.312 38.000 -0.026 0.000 1.054 132 I HN 0.229 nan 8.210 nan 0.000 0.495 133 T N -0.397 114.184 114.554 0.046 0.000 3.044 133 T HA 0.212 4.561 4.350 -0.001 0.000 0.260 133 T C 0.795 175.525 174.700 0.050 0.000 1.019 133 T CA -0.371 61.752 62.100 0.039 0.000 0.921 133 T CB 0.109 68.995 68.868 0.029 0.000 1.053 133 T HN 0.137 nan 8.240 nan 0.000 0.533 134 R N 3.137 123.684 120.500 0.079 0.000 2.441 134 R HA 0.389 4.728 4.340 -0.001 0.000 0.284 134 R C 0.660 176.958 176.300 -0.004 0.000 1.070 134 R CA -0.147 55.984 56.100 0.052 0.000 1.047 134 R CB 0.337 30.697 30.300 0.101 0.000 1.016 134 R HN 0.357 nan 8.270 nan 0.000 0.477 135 T N -0.692 113.844 114.554 -0.030 0.000 2.904 135 T HA 0.161 4.510 4.350 -0.001 0.000 0.290 135 T C -1.653 172.984 174.700 -0.106 0.000 1.018 135 T CA -1.650 60.421 62.100 -0.047 0.000 1.075 135 T CB 1.166 70.016 68.868 -0.030 0.000 0.986 135 T HN 0.176 nan 8.240 nan 0.000 0.523 136 P HA -0.231 nan 4.420 nan 0.000 0.219 136 P C 1.446 178.668 177.300 -0.131 0.000 1.161 136 P CA 1.629 64.656 63.100 -0.121 0.000 0.909 136 P CB 0.070 31.756 31.700 -0.023 0.000 0.793 137 E N -0.911 119.252 120.200 -0.061 0.000 2.017 137 E HA -0.247 4.103 4.350 -0.001 0.000 0.193 137 E C 2.134 178.709 176.600 -0.042 0.000 0.997 137 E CA 1.124 57.507 56.400 -0.029 0.000 0.804 137 E CB -0.667 29.027 29.700 -0.011 0.000 0.757 137 E HN 0.135 nan 8.360 nan 0.000 0.448 138 N N 0.205 118.871 118.700 -0.056 0.000 2.021 138 N HA -0.235 4.505 4.740 -0.001 0.000 0.198 138 N C 2.269 177.728 175.510 -0.086 0.000 1.041 138 N CA 1.867 54.881 53.050 -0.059 0.000 0.862 138 N CB -0.250 38.203 38.487 -0.055 0.000 1.048 138 N HN 0.159 nan 8.380 nan 0.000 0.427 139 L N 0.281 121.403 121.223 -0.170 0.000 2.034 139 L HA -0.240 4.100 4.340 -0.001 0.000 0.217 139 L C 2.745 179.570 176.870 -0.076 0.000 1.077 139 L CA 1.507 56.185 54.840 -0.270 0.000 0.769 139 L CB -0.689 40.845 42.059 -0.875 0.000 0.890 139 L HN 0.219 nan 8.230 nan 0.000 0.435 140 S N -0.794 114.872 115.700 -0.057 0.000 2.402 140 S HA -0.179 4.291 4.470 -0.001 0.000 0.229 140 S C 1.999 176.740 174.600 0.236 0.000 1.021 140 S CA 1.372 59.725 58.200 0.256 0.000 0.974 140 S CB 0.000 63.328 63.200 0.212 0.000 0.800 140 S HN 0.217 nan 8.310 nan 0.000 0.484 141 K N 1.413 121.886 120.400 0.122 0.000 2.062 141 K HA 0.128 4.447 4.320 -0.001 0.000 0.205 141 K C 2.248 178.916 176.600 0.113 0.000 1.051 141 K CA 1.151 57.502 56.287 0.107 0.000 0.941 141 K CB -0.390 32.141 32.500 0.052 0.000 0.719 141 K HN 0.238 nan 8.250 nan 0.000 0.440 142 R N -0.732 119.794 120.500 0.043 0.000 2.096 142 R HA -0.171 4.168 4.340 -0.001 0.000 0.240 142 R C 2.138 178.488 176.300 0.084 0.000 1.139 142 R CA 1.922 57.960 56.100 -0.103 0.000 0.952 142 R CB -0.503 29.502 30.300 -0.493 0.000 0.854 142 R HN 0.444 nan 8.270 nan 0.000 0.436 143 W N 1.666 123.078 121.300 0.187 0.000 2.358 143 W HA -0.188 4.472 4.660 -0.001 0.000 0.303 143 W C 0.959 177.604 176.519 0.209 0.000 1.208 143 W CA 1.658 59.156 57.345 0.255 0.000 1.274 143 W CB -0.377 29.260 29.460 0.296 0.000 1.138 143 W HN 0.169 nan 8.180 nan 0.000 0.515 144 D N 0.508 121.170 120.400 0.436 0.000 2.097 144 D HA -0.191 4.449 4.640 -0.001 0.000 0.195 144 D C 2.370 178.801 176.300 0.219 0.000 0.989 144 D CA 1.689 55.870 54.000 0.301 0.000 0.827 144 D CB -0.868 40.061 40.800 0.215 0.000 0.966 144 D HN 0.195 nan 8.370 nan 0.000 0.456 145 L N -0.684 120.658 121.223 0.197 0.000 2.012 145 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 145 L C 2.401 179.383 176.870 0.187 0.000 1.073 145 L CA 1.050 55.989 54.840 0.165 0.000 0.748 145 L CB -0.470 41.674 42.059 0.142 0.000 0.891 145 L HN 0.151 nan 8.230 nan 0.000 0.431 146 W N 0.214 121.452 121.300 -0.102 0.000 2.392 146 W HA -0.101 4.558 4.660 -0.001 0.000 0.279 146 W C 2.570 178.992 176.519 -0.162 0.000 1.225 146 W CA 0.544 57.774 57.345 -0.192 0.000 1.233 146 W CB -0.330 29.002 29.460 -0.215 0.000 1.122 146 W HN 0.002 nan 8.180 nan 0.000 0.561 147 R N 0.402 120.982 120.500 0.133 0.000 2.307 147 R HA -0.007 4.333 4.340 -0.001 0.000 0.199 147 R C 1.578 177.927 176.300 0.083 0.000 1.000 147 R CA 0.522 56.678 56.100 0.094 0.000 1.023 147 R CB -0.346 30.051 30.300 0.162 0.000 0.908 147 R HN 0.300 nan 8.270 nan 0.000 0.473 148 K N 0.053 120.505 120.400 0.087 0.000 2.288 148 K HA 0.036 4.355 4.320 -0.001 0.000 0.201 148 K C 1.693 178.383 176.600 0.150 0.000 1.048 148 K CA 0.872 57.229 56.287 0.116 0.000 0.956 148 K CB 0.264 32.856 32.500 0.154 0.000 0.746 148 K HN 0.174 nan 8.250 nan 0.000 0.461 149 I N -0.117 120.475 120.570 0.036 0.000 3.393 149 I HA -0.029 4.140 4.170 -0.001 0.000 0.250 149 I C 0.638 176.737 176.117 -0.030 0.000 1.122 149 I CA -0.052 61.241 61.300 -0.011 0.000 1.484 149 I CB 0.111 37.967 38.000 -0.239 0.000 1.468 149 I HN -0.256 nan 8.210 nan 0.000 0.461 150 V N 2.137 122.003 119.914 -0.080 0.000 2.740 150 V HA -0.031 4.088 4.120 -0.001 0.000 0.303 150 V C 1.225 177.318 176.094 -0.000 0.000 1.054 150 V CA 0.708 62.976 62.300 -0.052 0.000 1.106 150 V CB 0.909 32.693 31.823 -0.066 0.000 0.957 150 V HN 0.410 nan 8.190 nan 0.000 0.486 151 T N 1.750 116.309 114.554 0.009 0.000 3.065 151 T HA 0.107 4.457 4.350 -0.001 0.000 0.252 151 T C 0.556 175.283 174.700 0.045 0.000 1.099 151 T CA 0.725 62.842 62.100 0.028 0.000 1.063 151 T CB 0.053 68.934 68.868 0.021 0.000 0.948 151 T HN 0.842 nan 8.240 nan 0.000 0.506 152 S N 0.037 115.768 115.700 0.051 0.000 2.579 152 S HA 0.409 4.878 4.470 -0.001 0.000 0.272 152 S C -0.448 174.224 174.600 0.121 0.000 1.141 152 S CA -0.850 57.399 58.200 0.080 0.000 0.843 152 S CB 1.848 65.083 63.200 0.058 0.000 1.122 152 S HN -0.139 nan 8.310 nan 0.000 0.468 153 D N 0.753 121.280 120.400 0.211 0.000 2.178 153 D HA -0.046 4.593 4.640 -0.001 0.000 0.202 153 D C 1.852 178.308 176.300 0.260 0.000 0.974 153 D CA 1.088 55.331 54.000 0.404 0.000 0.841 153 D CB -0.353 40.687 40.800 0.401 0.000 0.953 153 D HN 0.473 nan 8.370 nan 0.000 0.478 154 L N 1.551 122.857 121.223 0.139 0.000 1.956 154 L HA -0.220 4.119 4.340 -0.001 0.000 0.216 154 L C 1.956 178.862 176.870 0.060 0.000 1.073 154 L CA 1.910 56.802 54.840 0.086 0.000 0.762 154 L CB -0.572 41.520 42.059 0.055 0.000 0.889 154 L HN -0.085 nan 8.230 nan 0.000 0.433 155 E N 0.039 120.263 120.200 0.040 0.000 2.065 155 E HA -0.294 4.055 4.350 -0.001 0.000 0.201 155 E C 2.288 178.887 176.600 -0.002 0.000 1.016 155 E CA 2.111 58.520 56.400 0.015 0.000 0.818 155 E CB -0.445 29.256 29.700 0.002 0.000 0.749 155 E HN 0.632 nan 8.360 nan 0.000 0.453 156 I N 0.953 121.498 120.570 -0.042 0.000 2.194 156 I HA -0.277 3.892 4.170 -0.001 0.000 0.246 156 I C 2.512 178.556 176.117 -0.122 0.000 1.093 156 I CA 1.017 62.216 61.300 -0.169 0.000 1.355 156 I CB -0.537 37.079 38.000 -0.640 0.000 1.046 156 I HN 0.025 nan 8.210 nan 0.000 0.413 157 V N 1.724 121.640 119.914 0.003 0.000 2.255 157 V HA -0.304 3.815 4.120 -0.001 0.000 0.247 157 V C 2.247 178.367 176.094 0.043 0.000 1.051 157 V CA 2.140 64.479 62.300 0.065 0.000 1.018 157 V CB -0.962 30.934 31.823 0.121 0.000 0.641 157 V HN 0.482 nan 8.190 nan 0.000 0.445 158 N N 0.560 119.283 118.700 0.039 0.000 2.049 158 N HA -0.235 4.504 4.740 -0.001 0.000 0.198 158 N C 1.830 177.366 175.510 0.044 0.000 1.030 158 N CA 2.208 55.280 53.050 0.036 0.000 0.870 158 N CB -0.590 37.913 38.487 0.027 0.000 1.045 158 N HN 0.440 nan 8.380 nan 0.000 0.434 159 I N 0.762 121.360 120.570 0.047 0.000 2.113 159 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 159 I C 1.949 178.126 176.117 0.100 0.000 1.064 159 I CA 1.139 62.487 61.300 0.081 0.000 1.320 159 I CB -0.323 37.761 38.000 0.141 0.000 1.028 159 I HN 0.030 nan 8.210 nan 0.000 0.406 160 L N 0.268 121.532 121.223 0.068 0.000 2.362 160 L HA -0.159 4.181 4.340 -0.001 0.000 0.219 160 L C 2.365 179.301 176.870 0.110 0.000 1.134 160 L CA 1.522 56.414 54.840 0.087 0.000 0.807 160 L CB -0.688 41.388 42.059 0.028 0.000 0.927 160 L HN 0.261 nan 8.230 nan 0.000 0.447 161 E N -0.484 119.764 120.200 0.079 0.000 2.122 161 E HA -0.113 4.237 4.350 -0.001 0.000 0.190 161 E C 2.133 178.771 176.600 0.063 0.000 0.977 161 E CA 0.381 56.821 56.400 0.068 0.000 0.820 161 E CB 0.225 29.957 29.700 0.053 0.000 0.770 161 E HN 0.451 nan 8.360 nan 0.000 0.462 162 R N -0.566 119.971 120.500 0.062 0.000 2.161 162 R HA 0.162 4.501 4.340 -0.001 0.000 0.213 162 R C 0.732 177.074 176.300 0.070 0.000 1.055 162 R CA 0.487 56.621 56.100 0.058 0.000 0.996 162 R CB 0.340 30.669 30.300 0.047 0.000 0.901 162 R HN -0.164 nan 8.270 nan 0.000 0.456 163 S N 0.225 115.977 115.700 0.088 0.000 2.356 163 S HA 0.296 4.765 4.470 -0.001 0.000 0.171 163 S C -2.317 172.356 174.600 0.122 0.000 1.399 163 S CA -1.281 56.978 58.200 0.098 0.000 1.225 163 S CB 1.075 64.335 63.200 0.100 0.000 1.271 163 S HN -0.117 nan 8.310 nan 0.000 0.427 164 P HA -0.071 nan 4.420 nan 0.000 0.218 164 P C 1.658 178.924 177.300 -0.057 0.000 1.152 164 P CA 0.554 63.732 63.100 0.131 0.000 0.826 164 P CB 0.160 31.894 31.700 0.056 0.000 0.790 165 E N 0.013 120.032 120.200 -0.302 0.000 2.204 165 E HA -0.147 4.202 4.350 -0.001 0.000 0.194 165 E C 1.902 178.446 176.600 -0.094 0.000 0.989 165 E CA 1.282 57.383 56.400 -0.499 0.000 0.824 165 E CB -1.250 28.390 29.700 -0.100 0.000 0.756 165 E HN 0.063 nan 8.360 nan 0.000 0.477 166 S N -0.628 115.105 115.700 0.055 0.000 2.392 166 S HA -0.175 4.294 4.470 -0.001 0.000 0.232 166 S C 1.419 176.188 174.600 0.282 0.000 1.041 166 S CA 1.585 59.901 58.200 0.193 0.000 1.026 166 S CB -0.372 62.984 63.200 0.261 0.000 0.845 166 S HN 0.495 nan 8.310 nan 0.000 0.465 167 F N -0.810 119.084 119.950 -0.092 0.000 2.553 167 F HA 0.364 4.890 4.527 -0.001 0.000 0.282 167 F C 0.942 176.402 175.800 -0.567 0.000 1.089 167 F CA 0.151 57.827 58.000 -0.540 0.000 1.411 167 F CB 0.250 38.563 39.000 -1.145 0.000 1.125 167 F HN 0.168 nan 8.300 nan 0.000 0.610 168 F N -0.307 119.606 119.950 -0.062 0.000 2.727 168 F HA 0.273 4.799 4.527 -0.001 0.000 0.302 168 F C 2.125 177.952 175.800 0.045 0.000 1.097 168 F CA -0.020 57.966 58.000 -0.023 0.000 1.330 168 F CB -0.397 38.606 39.000 0.005 0.000 1.084 168 F HN -0.209 nan 8.300 nan 0.000 0.578 169 R N 0.049 120.609 120.500 0.100 0.000 2.065 169 R HA -0.020 4.319 4.340 -0.001 0.000 0.224 169 R C 1.119 177.501 176.300 0.138 0.000 1.161 169 R CA 1.004 57.226 56.100 0.203 0.000 0.923 169 R CB -0.487 29.896 30.300 0.138 0.000 0.822 169 R HN 0.178 nan 8.270 nan 0.000 0.437 170 S N 0.619 116.349 115.700 0.049 0.000 2.586 170 S HA 0.080 4.549 4.470 -0.001 0.000 0.274 170 S C 0.224 174.807 174.600 -0.029 0.000 1.281 170 S CA -0.755 57.459 58.200 0.023 0.000 1.035 170 S CB 0.811 64.024 63.200 0.021 0.000 0.962 170 S HN 0.516 nan 8.310 nan 0.000 0.512 171 N N 3.181 121.873 118.700 -0.013 0.000 2.328 171 N HA 0.025 4.764 4.740 -0.001 0.000 0.247 171 N C -0.694 174.795 175.510 -0.035 0.000 1.165 171 N CA -0.389 52.637 53.050 -0.041 0.000 0.873 171 N CB -0.288 38.192 38.487 -0.011 0.000 1.125 171 N HN 0.387 nan 8.380 nan 0.000 0.513 172 N N 1.485 120.171 118.700 -0.023 0.000 2.719 172 N HA 0.142 4.881 4.740 -0.001 0.000 0.243 172 N C -0.006 175.501 175.510 -0.005 0.000 1.104 172 N CA -0.175 52.871 53.050 -0.007 0.000 0.981 172 N CB 0.310 38.803 38.487 0.009 0.000 1.290 172 N HN 0.085 nan 8.380 nan 0.000 0.513 173 N N 1.977 120.669 118.700 -0.012 0.000 2.331 173 N HA -0.105 4.635 4.740 -0.001 0.000 0.180 173 N C 1.457 176.982 175.510 0.025 0.000 1.019 173 N CA 0.360 53.408 53.050 -0.002 0.000 0.881 173 N CB 0.165 38.647 38.487 -0.008 0.000 0.972 173 N HN 0.439 nan 8.380 nan 0.000 0.435 174 L N 1.144 122.381 121.223 0.023 0.000 2.072 174 L HA 0.047 4.387 4.340 -0.001 0.000 0.205 174 L C 1.794 178.688 176.870 0.040 0.000 1.079 174 L CA 1.485 56.343 54.840 0.031 0.000 0.752 174 L CB -0.832 41.240 42.059 0.023 0.000 0.906 174 L HN -0.005 nan 8.230 nan 0.000 0.436 175 N N -0.192 118.530 118.700 0.036 0.000 2.043 175 N HA -0.222 4.517 4.740 -0.001 0.000 0.193 175 N C 1.882 177.439 175.510 0.078 0.000 1.037 175 N CA 1.847 54.923 53.050 0.043 0.000 0.851 175 N CB -0.526 37.981 38.487 0.034 0.000 1.027 175 N HN 0.373 nan 8.380 nan 0.000 0.422 176 L N 1.676 122.951 121.223 0.086 0.000 2.013 176 L HA -0.150 4.190 4.340 -0.001 0.000 0.212 176 L C 2.130 179.073 176.870 0.122 0.000 1.073 176 L CA 1.975 56.890 54.840 0.125 0.000 0.753 176 L CB -0.951 41.155 42.059 0.078 0.000 0.890 176 L HN 0.305 nan 8.230 nan 0.000 0.432 177 E N -0.873 119.381 120.200 0.090 0.000 2.047 177 E HA -0.232 4.117 4.350 -0.001 0.000 0.191 177 E C 1.865 178.534 176.600 0.115 0.000 0.987 177 E CA 1.218 57.674 56.400 0.094 0.000 0.799 177 E CB -0.060 29.685 29.700 0.075 0.000 0.752 177 E HN 0.569 nan 8.360 nan 0.000 0.449 178 N N 1.004 119.765 118.700 0.102 0.000 2.223 178 N HA -0.127 4.613 4.740 -0.001 0.000 0.185 178 N C 1.398 177.005 175.510 0.162 0.000 1.016 178 N CA 0.831 53.948 53.050 0.111 0.000 0.863 178 N CB -0.371 38.155 38.487 0.065 0.000 0.983 178 N HN 0.209 nan 8.380 nan 0.000 0.429 179 N N 0.832 119.635 118.700 0.172 0.000 2.171 179 N HA 0.044 4.783 4.740 -0.001 0.000 0.184 179 N C 1.888 177.550 175.510 0.255 0.000 1.021 179 N CA 0.386 53.564 53.050 0.213 0.000 0.854 179 N CB -0.164 38.435 38.487 0.187 0.000 0.994 179 N HN 0.262 nan 8.380 nan 0.000 0.426 180 I N 1.554 122.273 120.570 0.248 0.000 2.163 180 I HA -0.282 3.887 4.170 -0.001 0.000 0.243 180 I C 2.111 178.333 176.117 0.175 0.000 1.085 180 I CA 1.272 62.661 61.300 0.148 0.000 1.347 180 I CB -0.117 37.937 38.000 0.089 0.000 1.044 180 I HN 0.082 nan 8.210 nan 0.000 0.408 181 K N 0.232 120.759 120.400 0.212 0.000 2.009 181 K HA -0.239 4.080 4.320 -0.001 0.000 0.210 181 K C 2.139 178.869 176.600 0.217 0.000 1.049 181 K CA 2.036 58.456 56.287 0.221 0.000 0.929 181 K CB -0.451 32.155 32.500 0.177 0.000 0.714 181 K HN 0.244 nan 8.250 nan 0.000 0.440 182 F N 1.642 121.640 119.950 0.079 0.000 2.146 182 F HA -0.128 4.398 4.527 -0.001 0.000 0.298 182 F C 1.780 177.607 175.800 0.044 0.000 1.096 182 F CA 1.118 59.150 58.000 0.053 0.000 1.275 182 F CB -0.052 38.963 39.000 0.025 0.000 1.008 182 F HN -0.104 nan 8.300 nan 0.000 0.480 183 L N -0.842 120.292 121.223 -0.149 0.000 2.046 183 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 183 L C 2.390 179.120 176.870 -0.234 0.000 1.077 183 L CA 1.235 55.889 54.840 -0.309 0.000 0.747 183 L CB -0.998 40.965 42.059 -0.160 0.000 0.896 183 L HN 0.172 nan 8.230 nan 0.000 0.432 184 Y N 0.616 120.859 120.300 -0.095 0.000 2.165 184 Y HA -0.279 4.270 4.550 -0.001 0.000 0.286 184 Y C 3.147 178.981 175.900 -0.111 0.000 1.155 184 Y CA 1.322 59.378 58.100 -0.073 0.000 1.164 184 Y CB -0.849 37.597 38.460 -0.023 0.000 0.978 184 Y HN 0.325 nan 8.280 nan 0.000 0.513 185 S N -0.451 115.265 115.700 0.025 0.000 2.368 185 S HA -0.137 4.333 4.470 -0.001 0.000 0.225 185 S C 1.877 176.414 174.600 -0.105 0.000 1.030 185 S CA 1.298 59.481 58.200 -0.028 0.000 0.999 185 S CB -1.384 61.812 63.200 -0.007 0.000 0.844 185 S HN 0.269 nan 8.310 nan 0.000 0.459 186 V N -1.304 118.451 119.914 -0.265 0.000 3.592 186 V HA 0.563 4.683 4.120 -0.001 0.000 0.272 186 V C 1.455 177.476 176.094 -0.122 0.000 1.228 186 V CA 0.202 62.362 62.300 -0.234 0.000 1.173 186 V CB -1.316 30.264 31.823 -0.404 0.000 0.873 186 V HN 0.941 nan 8.190 nan 0.000 0.476 187 G N -0.003 108.755 108.800 -0.070 0.000 2.132 187 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.228 187 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.228 187 G C -0.102 174.796 174.900 -0.003 0.000 1.000 187 G CA 0.212 45.302 45.100 -0.017 0.000 0.693 187 G HN 0.569 nan 8.290 nan 0.000 0.515 188 L N -0.025 121.189 121.223 -0.015 0.000 2.474 188 L HA 0.556 4.895 4.340 -0.001 0.000 0.259 188 L C 1.306 178.227 176.870 0.085 0.000 1.232 188 L CA 0.409 55.248 54.840 -0.003 0.000 0.821 188 L CB 0.743 42.761 42.059 -0.068 0.000 1.108 188 L HN 0.257 nan 8.230 nan 0.000 0.495 189 T N -0.689 113.910 114.554 0.075 0.000 2.944 189 T HA 0.197 4.546 4.350 -0.001 0.000 0.284 189 T C 0.990 175.790 174.700 0.166 0.000 1.010 189 T CA -0.550 61.619 62.100 0.116 0.000 1.025 189 T CB 1.380 70.273 68.868 0.042 0.000 1.079 189 T HN 0.644 nan 8.240 nan 0.000 0.516 190 R N 1.212 121.840 120.500 0.214 0.000 2.105 190 R HA -0.070 4.269 4.340 -0.001 0.000 0.239 190 R C 1.943 178.301 176.300 0.096 0.000 1.135 190 R CA 1.642 57.865 56.100 0.205 0.000 0.967 190 R CB -0.083 30.312 30.300 0.158 0.000 0.861 190 R HN 0.550 nan 8.270 nan 0.000 0.442 191 K N -0.296 120.166 120.400 0.104 0.000 2.057 191 K HA -0.150 4.170 4.320 -0.001 0.000 0.206 191 K C 2.245 178.965 176.600 0.200 0.000 1.050 191 K CA 1.309 57.684 56.287 0.147 0.000 0.935 191 K CB -0.363 32.246 32.500 0.181 0.000 0.715 191 K HN 0.264 nan 8.250 nan 0.000 0.439 192 C N 0.995 120.425 119.300 0.217 0.000 2.446 192 C HA -0.076 4.383 4.460 -0.001 0.000 0.277 192 C C 2.478 177.464 174.990 -0.005 0.000 1.275 192 C CA 0.557 59.687 59.018 0.187 0.000 1.727 192 C CB -0.785 27.053 27.740 0.164 0.000 2.010 192 C HN 0.313 nan 8.230 nan 0.000 0.486 193 L N 0.018 121.221 121.223 -0.033 0.000 2.141 193 L HA -0.069 4.271 4.340 -0.001 0.000 0.209 193 L C 2.693 179.503 176.870 -0.100 0.000 1.094 193 L CA 1.708 56.510 54.840 -0.063 0.000 0.763 193 L CB -1.153 40.768 42.059 -0.230 0.000 0.908 193 L HN 0.529 nan 8.230 nan 0.000 0.437 194 C N -0.523 118.713 119.300 -0.106 0.000 2.440 194 C HA -0.120 4.339 4.460 -0.001 0.000 0.278 194 C C 3.139 178.031 174.990 -0.163 0.000 1.295 194 C CA 0.607 59.535 59.018 -0.149 0.000 1.738 194 C CB -0.572 27.118 27.740 -0.083 0.000 1.987 194 C HN 0.545 nan 8.230 nan 0.000 0.492 195 R N 0.030 120.435 120.500 -0.159 0.000 2.075 195 R HA -0.033 4.307 4.340 -0.001 0.000 0.232 195 R C 2.203 178.342 176.300 -0.269 0.000 1.126 195 R CA 1.456 57.400 56.100 -0.259 0.000 0.963 195 R CB -0.297 29.733 30.300 -0.449 0.000 0.858 195 R HN 0.525 nan 8.270 nan 0.000 0.435 196 L N 0.438 121.535 121.223 -0.208 0.000 2.017 196 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 196 L C 2.408 179.221 176.870 -0.096 0.000 1.073 196 L CA 0.790 55.520 54.840 -0.184 0.000 0.745 196 L CB -0.566 41.426 42.059 -0.112 0.000 0.894 196 L HN 0.253 nan 8.230 nan 0.000 0.432 197 L N 0.137 121.328 121.223 -0.054 0.000 1.990 197 L HA -0.257 4.082 4.340 -0.001 0.000 0.213 197 L C 2.763 179.488 176.870 -0.242 0.000 1.072 197 L CA 2.713 57.405 54.840 -0.248 0.000 0.755 197 L CB -0.841 40.885 42.059 -0.555 0.000 0.889 197 L HN 0.512 nan 8.230 nan 0.000 0.432 198 T N -4.517 109.908 114.554 -0.214 0.000 3.067 198 T HA -0.005 4.345 4.350 -0.001 0.000 0.261 198 T C 1.543 176.160 174.700 -0.139 0.000 1.110 198 T CA 0.994 63.003 62.100 -0.151 0.000 1.113 198 T CB -0.330 68.461 68.868 -0.128 0.000 0.917 198 T HN 0.460 nan 8.240 nan 0.000 0.499 199 N N 1.142 119.705 118.700 -0.228 0.000 2.545 199 N HA 0.286 5.025 4.740 -0.001 0.000 0.190 199 N C 0.660 175.892 175.510 -0.465 0.000 1.043 199 N CA 0.617 53.468 53.050 -0.332 0.000 0.879 199 N CB 0.595 38.781 38.487 -0.502 0.000 1.210 199 N HN 0.454 nan 8.380 nan 0.000 0.437 200 A N 1.619 124.177 122.820 -0.437 0.000 3.297 200 A HA 0.410 4.729 4.320 -0.001 0.000 0.304 200 A C -2.007 175.494 177.584 -0.139 0.000 0.963 200 A CA -1.092 50.737 52.037 -0.347 0.000 0.935 200 A CB 0.586 19.272 19.000 -0.523 0.000 1.093 200 A HN -0.103 nan 8.150 nan 0.000 0.480 201 P HA -0.225 nan 4.420 nan 0.000 0.217 201 P C 1.391 178.754 177.300 0.106 0.000 1.151 201 P CA 1.295 64.440 63.100 0.075 0.000 0.849 201 P CB 0.061 31.806 31.700 0.076 0.000 0.787 202 R N -1.307 119.217 120.500 0.041 0.000 2.328 202 R HA -0.003 4.337 4.340 -0.001 0.000 0.207 202 R C 1.831 178.109 176.300 -0.036 0.000 1.056 202 R CA 1.091 57.210 56.100 0.032 0.000 1.016 202 R CB -1.081 29.241 30.300 0.036 0.000 0.872 202 R HN 0.268 nan 8.270 nan 0.000 0.471 203 T N 0.771 115.241 114.554 -0.140 0.000 2.759 203 T HA -0.141 4.208 4.350 -0.001 0.000 0.269 203 T C 1.228 175.689 174.700 -0.399 0.000 1.042 203 T CA 1.427 63.320 62.100 -0.346 0.000 1.140 203 T CB -0.175 68.308 68.868 -0.641 0.000 0.864 203 T HN 0.218 nan 8.240 nan 0.000 0.455 204 F N 1.023 120.929 119.950 -0.074 0.000 2.664 204 F HA 0.142 4.668 4.527 -0.001 0.000 0.296 204 F C 2.571 178.352 175.800 -0.031 0.000 1.125 204 F CA 0.375 58.337 58.000 -0.063 0.000 1.444 204 F CB -0.096 38.844 39.000 -0.101 0.000 1.114 204 F HN 0.157 nan 8.300 nan 0.000 0.576 205 S N -1.256 114.510 115.700 0.111 0.000 2.548 205 S HA 0.063 4.532 4.470 -0.001 0.000 0.215 205 S C 0.751 175.366 174.600 0.024 0.000 0.976 205 S CA -0.342 57.898 58.200 0.067 0.000 0.908 205 S CB -0.535 62.702 63.200 0.061 0.000 0.781 205 S HN 0.098 nan 8.310 nan 0.000 0.519 206 N N 2.601 121.296 118.700 -0.008 0.000 2.267 206 N HA 0.099 4.838 4.740 -0.001 0.000 0.226 206 N C -0.231 175.261 175.510 -0.029 0.000 1.314 206 N CA 0.380 53.410 53.050 -0.033 0.000 0.887 206 N CB 0.478 38.919 38.487 -0.076 0.000 1.120 206 N HN 0.334 nan 8.380 nan 0.000 0.440 207 S N 0.527 116.204 115.700 -0.038 0.000 2.528 207 S HA 0.103 4.572 4.470 -0.001 0.000 0.277 207 S C 1.370 175.926 174.600 -0.074 0.000 1.297 207 S CA -0.670 57.503 58.200 -0.046 0.000 1.052 207 S CB 0.226 63.400 63.200 -0.043 0.000 0.917 207 S HN 0.477 nan 8.310 nan 0.000 0.492 208 L N 4.879 126.052 121.223 -0.084 0.000 2.131 208 L HA 0.011 4.350 4.340 -0.001 0.000 0.210 208 L C 1.842 178.581 176.870 -0.218 0.000 1.092 208 L CA 2.271 57.023 54.840 -0.145 0.000 0.759 208 L CB -0.745 41.236 42.059 -0.130 0.000 0.903 208 L HN 0.881 nan 8.230 nan 0.000 0.435 209 D N -0.997 119.311 120.400 -0.153 0.000 2.117 209 D HA -0.202 4.437 4.640 -0.001 0.000 0.197 209 D C 2.236 178.461 176.300 -0.125 0.000 0.987 209 D CA 1.336 55.247 54.000 -0.148 0.000 0.829 209 D CB -0.061 40.682 40.800 -0.094 0.000 0.961 209 D HN 0.390 nan 8.370 nan 0.000 0.460 210 L N 0.289 121.457 121.223 -0.092 0.000 1.990 210 L HA -0.217 4.122 4.340 -0.001 0.000 0.213 210 L C 2.164 178.998 176.870 -0.061 0.000 1.072 210 L CA 1.257 56.058 54.840 -0.066 0.000 0.755 210 L CB -0.715 41.312 42.059 -0.054 0.000 0.889 210 L HN 0.187 nan 8.230 nan 0.000 0.432 211 N N 0.192 118.842 118.700 -0.082 0.000 2.166 211 N HA -0.162 4.577 4.740 -0.001 0.000 0.186 211 N C 1.739 177.256 175.510 0.012 0.000 1.019 211 N CA 1.122 54.157 53.050 -0.026 0.000 0.856 211 N CB -0.183 38.299 38.487 -0.009 0.000 0.993 211 N HN 0.336 nan 8.380 nan 0.000 0.426 212 K N 1.004 121.263 120.400 -0.236 0.000 2.063 212 K HA -0.113 4.206 4.320 -0.001 0.000 0.208 212 K C 1.992 178.590 176.600 -0.002 0.000 1.048 212 K CA 1.107 57.226 56.287 -0.280 0.000 0.928 212 K CB -0.102 32.101 32.500 -0.495 0.000 0.713 212 K HN 0.362 nan 8.250 nan 0.000 0.442 213 Q N -0.011 119.777 119.800 -0.020 0.000 2.124 213 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 213 Q C 2.109 178.174 176.000 0.110 0.000 0.977 213 Q CA 1.339 57.164 55.803 0.036 0.000 0.850 213 Q CB -0.125 28.613 28.738 -0.000 0.000 0.901 213 Q HN 0.253 nan 8.270 nan 0.000 0.429 214 M N 0.045 119.710 119.600 0.109 0.000 2.156 214 M HA -0.082 4.397 4.480 -0.001 0.000 0.264 214 M C 1.926 178.362 176.300 0.226 0.000 1.067 214 M CA 1.192 56.596 55.300 0.175 0.000 1.131 214 M CB -0.085 32.583 32.600 0.113 0.000 1.368 214 M HN -0.062 nan 8.290 nan 0.000 0.416 215 V N 0.459 120.490 119.914 0.195 0.000 2.343 215 V HA -0.277 3.842 4.120 -0.001 0.000 0.247 215 V C 2.364 178.564 176.094 0.176 0.000 1.051 215 V CA 2.287 64.699 62.300 0.185 0.000 1.036 215 V CB -0.864 31.113 31.823 0.258 0.000 0.654 215 V HN 0.618 nan 8.190 nan 0.000 0.451 216 E N -0.472 119.844 120.200 0.193 0.000 2.058 216 E HA -0.293 4.057 4.350 -0.001 0.000 0.194 216 E C 2.103 178.806 176.600 0.171 0.000 0.997 216 E CA 1.854 58.350 56.400 0.159 0.000 0.801 216 E CB -0.217 29.565 29.700 0.137 0.000 0.746 216 E HN 0.565 nan 8.360 nan 0.000 0.450 217 F N 1.159 121.152 119.950 0.072 0.000 2.134 217 F HA -0.149 4.377 4.527 -0.001 0.000 0.299 217 F C 1.883 177.747 175.800 0.107 0.000 1.097 217 F CA 1.288 59.330 58.000 0.071 0.000 1.264 217 F CB -0.298 38.737 39.000 0.059 0.000 1.001 217 F HN 0.003 nan 8.300 nan 0.000 0.479 218 L N -0.156 121.037 121.223 -0.050 0.000 2.131 218 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 218 L C 2.525 179.411 176.870 0.027 0.000 1.092 218 L CA 1.367 56.179 54.840 -0.048 0.000 0.759 218 L CB -0.725 41.381 42.059 0.078 0.000 0.903 218 L HN 0.240 nan 8.230 nan 0.000 0.435 219 Q N -0.419 119.394 119.800 0.021 0.000 2.050 219 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 219 Q C 2.472 178.432 176.000 -0.067 0.000 0.980 219 Q CA 1.595 57.413 55.803 0.024 0.000 0.840 219 Q CB -0.281 28.485 28.738 0.047 0.000 0.898 219 Q HN 0.561 nan 8.270 nan 0.000 0.424 220 A N 0.979 123.734 122.820 -0.109 0.000 1.978 220 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 220 A C 2.214 179.645 177.584 -0.254 0.000 1.170 220 A CA 1.739 53.696 52.037 -0.132 0.000 0.636 220 A CB -0.674 18.296 19.000 -0.051 0.000 0.810 220 A HN 0.415 nan 8.150 nan 0.000 0.448 221 A N -0.685 121.870 122.820 -0.443 0.000 1.874 221 A HA 0.252 4.571 4.320 -0.001 0.000 0.214 221 A C 2.429 179.609 177.584 -0.672 0.000 1.189 221 A CA 1.590 53.313 52.037 -0.523 0.000 0.615 221 A CB -1.363 17.262 19.000 -0.626 0.000 0.830 221 A HN 0.720 nan 8.150 nan 0.000 0.443 222 G N 0.027 108.354 108.800 -0.788 0.000 2.442 222 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.219 222 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.219 222 G C 1.564 176.218 174.900 -0.410 0.000 1.141 222 G CA 1.120 45.672 45.100 -0.914 0.000 0.763 222 G HN 0.411 nan 8.290 nan 0.000 0.554 223 L N 1.247 122.335 121.223 -0.226 0.000 1.976 223 L HA -0.100 4.240 4.340 -0.001 0.000 0.209 223 L C 3.105 179.890 176.870 -0.142 0.000 1.071 223 L CA 1.687 56.458 54.840 -0.115 0.000 0.746 223 L CB -0.513 41.501 42.059 -0.075 0.000 0.890 223 L HN 0.413 nan 8.230 nan 0.000 0.432 224 S N -0.810 114.785 115.700 -0.176 0.000 2.660 224 S HA 0.042 4.512 4.470 -0.001 0.000 0.228 224 S C 1.239 175.735 174.600 -0.175 0.000 0.966 224 S CA 0.277 58.393 58.200 -0.139 0.000 0.940 224 S CB -0.386 62.748 63.200 -0.111 0.000 0.773 224 S HN 0.376 nan 8.310 nan 0.000 0.535 225 L N 0.817 121.880 121.223 -0.267 0.000 2.910 225 L HA 0.400 4.739 4.340 -0.001 0.000 0.252 225 L C 1.365 178.110 176.870 -0.209 0.000 1.195 225 L CA 0.127 54.790 54.840 -0.294 0.000 1.003 225 L CB -0.180 41.576 42.059 -0.505 0.000 1.328 225 L HN 0.548 nan 8.230 nan 0.000 0.540 226 G N -0.071 108.667 108.800 -0.105 0.000 2.149 226 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.235 226 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.235 226 G C -0.232 174.758 174.900 0.150 0.000 1.018 226 G CA -0.271 44.833 45.100 0.006 0.000 0.728 226 G HN 0.393 nan 8.290 nan 0.000 0.508 227 H N 0.331 119.335 119.070 -0.109 0.000 2.556 227 H HA 0.410 4.965 4.556 -0.001 0.000 0.310 227 H C 1.493 176.784 175.328 -0.060 0.000 1.057 227 H CA -0.444 55.553 56.048 -0.085 0.000 1.264 227 H CB 0.968 30.662 29.762 -0.114 0.000 1.404 227 H HN 0.329 nan 8.280 nan 0.000 0.462 228 N N 1.550 120.257 118.700 0.012 0.000 1.997 228 N HA -0.178 4.561 4.740 -0.001 0.000 0.198 228 N C 0.147 175.658 175.510 0.002 0.000 1.070 228 N CA 1.145 54.190 53.050 -0.009 0.000 0.864 228 N CB -0.136 38.329 38.487 -0.038 0.000 1.066 228 N HN 0.518 nan 8.380 nan 0.000 0.425 229 D N 0.160 120.550 120.400 -0.016 0.000 2.313 229 D HA 0.218 4.857 4.640 -0.001 0.000 0.239 229 D C -2.033 174.295 176.300 0.047 0.000 1.142 229 D CA -2.257 51.747 54.000 0.006 0.000 0.847 229 D CB 1.181 41.974 40.800 -0.011 0.000 1.082 229 D HN 0.092 nan 8.370 nan 0.000 0.480 230 P HA 0.161 nan 4.420 nan 0.000 0.249 230 P C 0.721 178.138 177.300 0.195 0.000 1.229 230 P CA 0.059 63.263 63.100 0.174 0.000 0.788 230 P CB 0.389 32.157 31.700 0.114 0.000 1.072 231 A N 0.444 123.326 122.820 0.103 0.000 1.902 231 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 231 A C 2.027 179.653 177.584 0.070 0.000 1.181 231 A CA 1.687 53.764 52.037 0.067 0.000 0.623 231 A CB -1.082 17.933 19.000 0.025 0.000 0.818 231 A HN 0.074 nan 8.150 nan 0.000 0.443 232 D N -1.057 119.391 120.400 0.080 0.000 2.097 232 D HA -0.136 4.503 4.640 -0.001 0.000 0.195 232 D C 1.671 178.042 176.300 0.117 0.000 0.989 232 D CA 1.405 55.445 54.000 0.067 0.000 0.827 232 D CB -0.418 40.406 40.800 0.039 0.000 0.966 232 D HN 0.455 nan 8.370 nan 0.000 0.456 233 F N 2.136 122.142 119.950 0.092 0.000 2.043 233 F HA -0.286 4.241 4.527 -0.001 0.000 0.297 233 F C 2.246 178.066 175.800 0.032 0.000 1.121 233 F CA 1.336 59.389 58.000 0.090 0.000 1.199 233 F CB -0.612 38.455 39.000 0.112 0.000 0.968 233 F HN -0.223 nan 8.300 nan 0.000 0.478 234 V N 1.640 121.491 119.914 -0.104 0.000 2.282 234 V HA -0.355 3.764 4.120 -0.001 0.000 0.249 234 V C 2.598 178.578 176.094 -0.190 0.000 1.057 234 V CA 2.488 64.663 62.300 -0.209 0.000 1.032 234 V CB -0.810 31.010 31.823 -0.006 0.000 0.645 234 V HN 0.360 nan 8.190 nan 0.000 0.447 235 R N 0.103 120.546 120.500 -0.093 0.000 2.073 235 R HA -0.191 4.148 4.340 -0.001 0.000 0.234 235 R C 2.430 178.700 176.300 -0.050 0.000 1.134 235 R CA 1.719 57.786 56.100 -0.056 0.000 0.952 235 R CB -0.453 29.825 30.300 -0.038 0.000 0.850 235 R HN 0.493 nan 8.270 nan 0.000 0.433 236 K N 1.202 121.550 120.400 -0.086 0.000 2.057 236 K HA -0.115 4.205 4.320 -0.001 0.000 0.207 236 K C 2.116 178.669 176.600 -0.078 0.000 1.049 236 K CA 1.145 57.399 56.287 -0.054 0.000 0.931 236 K CB -0.121 32.359 32.500 -0.034 0.000 0.714 236 K HN 0.117 nan 8.250 nan 0.000 0.440 237 I N 0.947 121.352 120.570 -0.274 0.000 2.226 237 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 237 I C 1.903 177.937 176.117 -0.137 0.000 1.100 237 I CA 1.143 62.277 61.300 -0.276 0.000 1.374 237 I CB 0.063 37.727 38.000 -0.561 0.000 1.057 237 I HN 0.251 nan 8.210 nan 0.000 0.413 238 I N -0.339 120.158 120.570 -0.121 0.000 2.353 238 I HA -0.283 3.887 4.170 -0.001 0.000 0.248 238 I C 2.320 178.412 176.117 -0.043 0.000 1.119 238 I CA 1.237 62.491 61.300 -0.076 0.000 1.417 238 I CB -0.459 37.495 38.000 -0.077 0.000 1.078 238 I HN 0.209 nan 8.210 nan 0.000 0.421 239 F N 2.037 121.920 119.950 -0.111 0.000 2.234 239 F HA -0.224 4.303 4.527 -0.001 0.000 0.299 239 F C 2.408 178.169 175.800 -0.065 0.000 1.087 239 F CA 1.574 59.522 58.000 -0.086 0.000 1.340 239 F CB 0.047 39.003 39.000 -0.072 0.000 1.031 239 F HN -0.149 nan 8.300 nan 0.000 0.500 240 K N 0.264 120.718 120.400 0.090 0.000 2.365 240 K HA -0.026 4.293 4.320 -0.001 0.000 0.197 240 K C -0.214 176.387 176.600 0.002 0.000 1.042 240 K CA 0.525 56.843 56.287 0.052 0.000 0.987 240 K CB -0.085 32.455 32.500 0.066 0.000 0.779 240 K HN 0.145 nan 8.250 nan 0.000 0.484 241 N N -0.231 118.456 118.700 -0.022 0.000 2.722 241 N HA 0.211 4.950 4.740 -0.001 0.000 0.242 241 N C -2.632 172.864 175.510 -0.024 0.000 1.398 241 N CA -1.681 51.387 53.050 0.031 0.000 0.755 241 N CB 1.306 39.828 38.487 0.059 0.000 1.268 241 N HN -0.150 nan 8.380 nan 0.000 0.522 242 P HA 0.103 nan 4.420 nan 0.000 0.237 242 P C 0.727 177.827 177.300 -0.334 0.000 1.178 242 P CA 0.472 63.392 63.100 -0.299 0.000 0.766 242 P CB -0.140 31.283 31.700 -0.462 0.000 0.876 243 F N -0.973 118.925 119.950 -0.085 0.000 2.748 243 F HA 0.080 4.607 4.527 -0.001 0.000 0.299 243 F C 2.170 177.940 175.800 -0.051 0.000 1.154 243 F CA 0.361 58.322 58.000 -0.065 0.000 1.446 243 F CB -0.668 38.304 39.000 -0.047 0.000 1.112 243 F HN -0.134 nan 8.300 nan 0.000 0.584 244 I N -0.036 120.586 120.570 0.086 0.000 2.315 244 I HA -0.267 3.903 4.170 -0.001 0.000 0.248 244 I C 1.914 178.048 176.117 0.029 0.000 1.117 244 I CA 1.290 62.627 61.300 0.063 0.000 1.404 244 I CB -0.030 37.997 38.000 0.046 0.000 1.071 244 I HN 0.102 nan 8.210 nan 0.000 0.419 245 L N 0.881 122.089 121.223 -0.025 0.000 2.362 245 L HA -0.116 4.223 4.340 -0.001 0.000 0.219 245 L C 2.114 178.961 176.870 -0.039 0.000 1.134 245 L CA 0.803 55.618 54.840 -0.042 0.000 0.807 245 L CB -0.469 41.522 42.059 -0.112 0.000 0.927 245 L HN 0.392 nan 8.230 nan 0.000 0.447 246 I N -2.976 117.583 120.570 -0.020 0.000 3.861 246 I HA 0.102 4.271 4.170 -0.001 0.000 0.329 246 I C 0.247 176.374 176.117 0.016 0.000 1.321 246 I CA -0.195 61.103 61.300 -0.003 0.000 1.126 246 I CB -0.044 37.965 38.000 0.015 0.000 1.018 246 I HN 0.113 nan 8.210 nan 0.000 0.407 247 Q N 2.137 121.949 119.800 0.019 0.000 2.205 247 Q HA 0.360 4.699 4.340 -0.001 0.000 0.249 247 Q C 0.180 176.170 176.000 -0.015 0.000 0.948 247 Q CA -0.338 55.470 55.803 0.009 0.000 0.895 247 Q CB 1.810 30.562 28.738 0.023 0.000 1.249 247 Q HN 0.445 nan 8.270 nan 0.000 0.458 248 S N -0.609 115.071 115.700 -0.034 0.000 2.576 248 S HA 0.092 4.561 4.470 -0.001 0.000 0.276 248 S C 1.081 175.619 174.600 -0.103 0.000 1.339 248 S CA 0.061 58.225 58.200 -0.060 0.000 1.039 248 S CB 0.632 63.795 63.200 -0.062 0.000 0.902 248 S HN 0.659 nan 8.310 nan 0.000 0.516 249 T N 0.035 114.497 114.554 -0.155 0.000 2.915 249 T HA -0.103 4.246 4.350 -0.001 0.000 0.269 249 T C 1.514 175.987 174.700 -0.379 0.000 1.071 249 T CA 1.211 63.106 62.100 -0.341 0.000 1.132 249 T CB -0.416 68.229 68.868 -0.372 0.000 0.878 249 T HN 0.775 nan 8.240 nan 0.000 0.479 250 K N 1.537 121.806 120.400 -0.219 0.000 2.097 250 K HA -0.056 4.264 4.320 -0.001 0.000 0.205 250 K C 2.593 179.111 176.600 -0.137 0.000 1.050 250 K CA 0.948 57.133 56.287 -0.170 0.000 0.938 250 K CB -0.165 32.270 32.500 -0.107 0.000 0.718 250 K HN 0.376 nan 8.250 nan 0.000 0.442 251 R N 0.332 120.766 120.500 -0.110 0.000 2.062 251 R HA -0.082 4.257 4.340 -0.001 0.000 0.231 251 R C 1.954 178.217 176.300 -0.060 0.000 1.136 251 R CA 1.601 57.658 56.100 -0.072 0.000 0.948 251 R CB -0.334 29.936 30.300 -0.050 0.000 0.845 251 R HN 0.091 nan 8.270 nan 0.000 0.430 252 V N 1.716 121.582 119.914 -0.079 0.000 2.295 252 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 252 V C 2.497 178.583 176.094 -0.014 0.000 1.049 252 V CA 2.189 64.479 62.300 -0.016 0.000 1.024 252 V CB -0.595 31.236 31.823 0.015 0.000 0.648 252 V HN 0.411 nan 8.190 nan 0.000 0.447 253 K N 0.113 120.382 120.400 -0.219 0.000 2.063 253 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 253 K C 2.181 178.785 176.600 0.007 0.000 1.048 253 K CA 1.640 57.846 56.287 -0.136 0.000 0.928 253 K CB -0.353 31.953 32.500 -0.323 0.000 0.713 253 K HN 0.453 nan 8.250 nan 0.000 0.442 254 A N 1.074 123.880 122.820 -0.023 0.000 1.969 254 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 254 A C 1.726 179.356 177.584 0.078 0.000 1.169 254 A CA 1.482 53.528 52.037 0.015 0.000 0.635 254 A CB -0.399 18.586 19.000 -0.024 0.000 0.810 254 A HN 0.318 nan 8.150 nan 0.000 0.445 255 N N 0.097 118.848 118.700 0.085 0.000 2.250 255 N HA 0.007 4.746 4.740 -0.001 0.000 0.181 255 N C 1.632 177.256 175.510 0.190 0.000 1.017 255 N CA 1.141 54.282 53.050 0.150 0.000 0.866 255 N CB -0.334 38.212 38.487 0.098 0.000 0.985 255 N HN 0.545 nan 8.380 nan 0.000 0.429 256 I N 0.914 121.575 120.570 0.151 0.000 2.208 256 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 256 I C 2.322 178.504 176.117 0.108 0.000 1.097 256 I CA 1.217 62.599 61.300 0.137 0.000 1.363 256 I CB -0.214 37.894 38.000 0.180 0.000 1.051 256 I HN 0.097 nan 8.210 nan 0.000 0.413 257 E N 1.399 121.669 120.200 0.116 0.000 2.072 257 E HA -0.251 4.098 4.350 -0.001 0.000 0.191 257 E C 2.039 178.696 176.600 0.095 0.000 0.985 257 E CA 1.277 57.729 56.400 0.086 0.000 0.801 257 E CB -0.424 29.323 29.700 0.078 0.000 0.750 257 E HN 0.365 nan 8.360 nan 0.000 0.452 258 F N 1.020 120.958 119.950 -0.020 0.000 2.065 258 F HA -0.201 4.325 4.527 -0.001 0.000 0.298 258 F C 1.834 177.603 175.800 -0.051 0.000 1.112 258 F CA 1.792 59.760 58.000 -0.054 0.000 1.212 258 F CB -0.688 38.278 39.000 -0.056 0.000 0.975 258 F HN 0.083 nan 8.300 nan 0.000 0.476 259 L N 0.010 121.107 121.223 -0.211 0.000 1.990 259 L HA -0.292 4.047 4.340 -0.001 0.000 0.213 259 L C 2.855 179.671 176.870 -0.090 0.000 1.072 259 L CA 1.950 56.687 54.840 -0.173 0.000 0.755 259 L CB -0.817 41.229 42.059 -0.022 0.000 0.889 259 L HN 0.136 nan 8.230 nan 0.000 0.432 260 R N 0.058 120.525 120.500 -0.055 0.000 2.094 260 R HA -0.201 4.138 4.340 -0.001 0.000 0.239 260 R C 2.497 178.756 176.300 -0.068 0.000 1.137 260 R CA 2.317 58.397 56.100 -0.033 0.000 0.943 260 R CB -0.211 30.081 30.300 -0.013 0.000 0.850 260 R HN 0.532 nan 8.270 nan 0.000 0.433 261 S N -1.275 114.357 115.700 -0.113 0.000 2.425 261 S HA -0.019 4.451 4.470 -0.001 0.000 0.225 261 S C 1.886 176.343 174.600 -0.238 0.000 1.024 261 S CA 1.055 59.180 58.200 -0.124 0.000 0.951 261 S CB -0.071 63.084 63.200 -0.075 0.000 0.796 261 S HN 0.273 nan 8.310 nan 0.000 0.498 262 T N 1.426 115.703 114.554 -0.462 0.000 2.833 262 T HA 0.070 4.419 4.350 -0.001 0.000 0.269 262 T C 0.669 174.846 174.700 -0.871 0.000 1.054 262 T CA 1.250 62.860 62.100 -0.817 0.000 1.135 262 T CB -0.372 67.561 68.868 -1.560 0.000 0.869 262 T HN 0.480 nan 8.240 nan 0.000 0.466 263 F N 0.482 120.262 119.950 -0.284 0.000 2.682 263 F HA 0.409 4.936 4.527 -0.001 0.000 0.308 263 F C 1.045 176.776 175.800 -0.115 0.000 1.093 263 F CA -0.997 56.884 58.000 -0.198 0.000 1.244 263 F CB -0.258 38.601 39.000 -0.236 0.000 1.052 263 F HN -0.029 nan 8.300 nan 0.000 0.573 264 N N 1.750 120.449 118.700 -0.002 0.000 2.727 264 N HA -0.221 4.518 4.740 -0.001 0.000 0.249 264 N C -0.579 174.946 175.510 0.025 0.000 1.048 264 N CA 0.363 53.415 53.050 0.002 0.000 0.714 264 N CB -1.220 37.270 38.487 0.005 0.000 0.959 264 N HN 0.262 nan 8.380 nan 0.000 0.544 265 L N 0.456 121.696 121.223 0.028 0.000 2.418 265 L HA 0.287 4.627 4.340 -0.001 0.000 0.265 265 L C 1.242 178.110 176.870 -0.002 0.000 1.143 265 L CA -0.765 54.084 54.840 0.015 0.000 0.809 265 L CB 0.608 42.673 42.059 0.010 0.000 1.124 265 L HN 0.350 nan 8.230 nan 0.000 0.456 266 N N -0.545 118.151 118.700 -0.007 0.000 2.643 266 N HA 0.213 4.952 4.740 -0.001 0.000 0.305 266 N C 0.455 175.948 175.510 -0.029 0.000 1.283 266 N CA -0.758 52.283 53.050 -0.016 0.000 0.946 266 N CB 0.398 38.879 38.487 -0.010 0.000 1.149 266 N HN 0.388 nan 8.380 nan 0.000 0.600 267 S N -0.529 115.147 115.700 -0.040 0.000 2.368 267 S HA -0.129 4.340 4.470 -0.001 0.000 0.225 267 S C 1.251 175.809 174.600 -0.071 0.000 1.030 267 S CA 1.332 59.490 58.200 -0.070 0.000 0.999 267 S CB -0.443 62.708 63.200 -0.081 0.000 0.844 267 S HN 0.621 nan 8.310 nan 0.000 0.459 268 E N 1.433 121.610 120.200 -0.038 0.000 2.047 268 E HA -0.076 4.273 4.350 -0.001 0.000 0.191 268 E C 2.057 178.649 176.600 -0.014 0.000 0.987 268 E CA 1.026 57.415 56.400 -0.018 0.000 0.799 268 E CB -0.296 29.406 29.700 0.003 0.000 0.752 268 E HN 0.553 nan 8.360 nan 0.000 0.449 269 E N 0.139 120.330 120.200 -0.014 0.000 2.077 269 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 269 E C 1.938 178.525 176.600 -0.022 0.000 0.989 269 E CA 0.723 57.114 56.400 -0.014 0.000 0.800 269 E CB -0.117 29.576 29.700 -0.013 0.000 0.746 269 E HN 0.072 nan 8.360 nan 0.000 0.452 270 L N 1.040 122.247 121.223 -0.027 0.000 2.056 270 L HA -0.145 4.194 4.340 -0.001 0.000 0.207 270 L C 2.018 178.885 176.870 -0.006 0.000 1.078 270 L CA 1.442 56.268 54.840 -0.023 0.000 0.749 270 L CB -0.454 41.588 42.059 -0.028 0.000 0.901 270 L HN 0.142 nan 8.230 nan 0.000 0.433 271 L N -1.652 119.557 121.223 -0.023 0.000 1.971 271 L HA -0.300 4.039 4.340 -0.001 0.000 0.215 271 L C 2.469 179.380 176.870 0.068 0.000 1.072 271 L CA 1.685 56.534 54.840 0.015 0.000 0.758 271 L CB -0.676 41.352 42.059 -0.052 0.000 0.889 271 L HN 0.125 nan 8.230 nan 0.000 0.433 272 V N -0.237 119.701 119.914 0.039 0.000 2.255 272 V HA -0.348 3.771 4.120 -0.001 0.000 0.247 272 V C 2.389 178.500 176.094 0.028 0.000 1.051 272 V CA 1.724 64.048 62.300 0.041 0.000 1.018 272 V CB -0.411 31.426 31.823 0.024 0.000 0.641 272 V HN 0.361 nan 8.190 nan 0.000 0.445 273 L N 0.233 121.456 121.223 0.001 0.000 1.991 273 L HA -0.258 4.081 4.340 -0.001 0.000 0.221 273 L C 2.316 179.192 176.870 0.010 0.000 1.079 273 L CA 2.972 57.798 54.840 -0.023 0.000 0.778 273 L CB -0.373 41.651 42.059 -0.058 0.000 0.893 273 L HN 0.522 nan 8.230 nan 0.000 0.437 274 I N -4.570 116.026 120.570 0.045 0.000 3.578 274 I HA -0.097 4.072 4.170 -0.001 0.000 0.295 274 I C 1.890 178.049 176.117 0.069 0.000 1.280 274 I CA 0.266 61.608 61.300 0.071 0.000 1.347 274 I CB -0.463 37.604 38.000 0.113 0.000 1.051 274 I HN 0.173 nan 8.210 nan 0.000 0.460 275 C N 1.359 120.703 119.300 0.072 0.000 2.799 275 C HA 0.482 4.942 4.460 -0.001 0.000 0.267 275 C C 1.883 176.900 174.990 0.045 0.000 1.257 275 C CA 0.248 59.293 59.018 0.046 0.000 1.702 275 C CB -0.849 26.930 27.740 0.065 0.000 1.934 275 C HN 0.755 nan 8.230 nan 0.000 0.594 276 G N 1.185 110.012 108.800 0.044 0.000 3.069 276 G HA2 0.277 4.236 3.960 -0.001 0.000 0.205 276 G HA3 0.277 4.236 3.960 -0.001 0.000 0.205 276 G C -1.663 173.260 174.900 0.038 0.000 1.771 276 G CA 0.095 45.220 45.100 0.042 0.000 0.739 276 G HN 0.025 nan 8.290 nan 0.000 0.784 277 P HA 0.025 nan 4.420 nan 0.000 0.215 277 P C 1.580 178.882 177.300 0.003 0.000 1.153 277 P CA 1.869 64.983 63.100 0.022 0.000 0.853 277 P CB -0.138 31.564 31.700 0.003 0.000 0.788 278 G N -1.194 107.599 108.800 -0.013 0.000 3.233 278 G HA2 0.204 4.164 3.960 -0.001 0.000 0.227 278 G HA3 0.204 4.164 3.960 -0.001 0.000 0.227 278 G C 1.361 176.285 174.900 0.040 0.000 1.175 278 G CA 0.488 45.579 45.100 -0.015 0.000 0.781 278 G HN 0.265 nan 8.290 nan 0.000 0.542 279 A N 1.181 124.035 122.820 0.057 0.000 1.877 279 A HA -0.039 4.281 4.320 -0.001 0.000 0.216 279 A C 2.201 179.849 177.584 0.106 0.000 1.186 279 A CA 1.546 53.626 52.037 0.072 0.000 0.620 279 A CB -0.164 18.872 19.000 0.059 0.000 0.822 279 A HN 0.269 nan 8.150 nan 0.000 0.443 280 E N 0.149 120.434 120.200 0.141 0.000 2.204 280 E HA -0.120 4.230 4.350 -0.001 0.000 0.194 280 E C 1.941 178.731 176.600 0.317 0.000 0.989 280 E CA 0.540 57.063 56.400 0.205 0.000 0.824 280 E CB -0.459 29.321 29.700 0.134 0.000 0.756 280 E HN 0.570 nan 8.360 nan 0.000 0.477 281 I N 1.156 121.863 120.570 0.228 0.000 2.236 281 I HA -0.280 3.889 4.170 -0.001 0.000 0.249 281 I C 2.248 178.390 176.117 0.041 0.000 1.102 281 I CA 1.175 62.494 61.300 0.031 0.000 1.365 281 I CB -1.131 36.868 38.000 -0.002 0.000 1.051 281 I HN 0.136 nan 8.210 nan 0.000 0.420 282 L N 0.094 121.369 121.223 0.086 0.000 2.549 282 L HA -0.139 4.200 4.340 -0.001 0.000 0.229 282 L C 1.248 178.157 176.870 0.064 0.000 1.158 282 L CA 0.717 55.606 54.840 0.082 0.000 0.842 282 L CB -0.598 41.526 42.059 0.109 0.000 0.952 282 L HN 0.178 nan 8.230 nan 0.000 0.452 283 D N -0.255 120.190 120.400 0.075 0.000 2.349 283 D HA 0.183 4.822 4.640 -0.001 0.000 0.214 283 D C 0.741 177.050 176.300 0.016 0.000 1.063 283 D CA 0.279 54.313 54.000 0.057 0.000 0.847 283 D CB 0.385 41.227 40.800 0.071 0.000 0.933 283 D HN 0.180 nan 8.370 nan 0.000 0.513 284 L N 0.627 121.840 121.223 -0.017 0.000 2.395 284 L HA 0.131 4.470 4.340 -0.001 0.000 0.269 284 L C 0.880 177.710 176.870 -0.067 0.000 1.133 284 L CA -0.454 54.334 54.840 -0.088 0.000 0.812 284 L CB 1.149 43.098 42.059 -0.183 0.000 1.125 284 L HN -0.130 nan 8.230 nan 0.000 0.452 285 S N 1.783 117.437 115.700 -0.077 0.000 2.575 285 S HA -0.054 4.415 4.470 -0.001 0.000 0.295 285 S C 1.161 175.738 174.600 -0.038 0.000 1.267 285 S CA -0.123 58.052 58.200 -0.042 0.000 1.074 285 S CB -0.070 63.117 63.200 -0.021 0.000 0.829 285 S HN 0.711 nan 8.310 nan 0.000 0.497 286 N N 3.932 122.589 118.700 -0.072 0.000 2.094 286 N HA -0.196 4.543 4.740 -0.001 0.000 0.191 286 N C 1.315 176.712 175.510 -0.189 0.000 1.023 286 N CA 1.741 54.708 53.050 -0.139 0.000 0.857 286 N CB -0.231 38.187 38.487 -0.114 0.000 1.013 286 N HN 0.759 nan 8.380 nan 0.000 0.426 287 D N -0.403 119.932 120.400 -0.108 0.000 2.144 287 D HA -0.164 4.475 4.640 -0.001 0.000 0.200 287 D C 1.759 177.998 176.300 -0.103 0.000 0.978 287 D CA 0.637 54.571 54.000 -0.109 0.000 0.833 287 D CB 0.011 40.777 40.800 -0.055 0.000 0.961 287 D HN 0.295 nan 8.370 nan 0.000 0.470 288 Y N 0.688 120.894 120.300 -0.157 0.000 2.200 288 Y HA -0.097 4.452 4.550 -0.001 0.000 0.290 288 Y C 2.023 177.807 175.900 -0.192 0.000 1.137 288 Y CA 1.651 59.664 58.100 -0.144 0.000 1.163 288 Y CB -0.474 37.914 38.460 -0.120 0.000 0.988 288 Y HN 0.012 nan 8.280 nan 0.000 0.518 289 A N 0.703 123.489 122.820 -0.056 0.000 1.933 289 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 289 A C 2.365 179.692 177.584 -0.428 0.000 1.175 289 A CA 1.700 53.618 52.037 -0.198 0.000 0.628 289 A CB -0.803 18.063 19.000 -0.224 0.000 0.814 289 A HN 0.559 nan 8.150 nan 0.000 0.444 290 R N -0.553 119.606 120.500 -0.568 0.000 2.148 290 R HA -0.038 4.301 4.340 -0.001 0.000 0.227 290 R C 2.031 178.195 176.300 -0.227 0.000 1.103 290 R CA 1.283 57.053 56.100 -0.551 0.000 0.983 290 R CB -0.128 29.890 30.300 -0.470 0.000 0.874 290 R HN 0.514 nan 8.270 nan 0.000 0.451 291 R N -0.876 119.468 120.500 -0.261 0.000 2.175 291 R HA 0.103 4.442 4.340 -0.001 0.000 0.202 291 R C 2.351 178.482 176.300 -0.281 0.000 1.018 291 R CA 0.680 56.639 56.100 -0.236 0.000 1.029 291 R CB -0.059 30.089 30.300 -0.252 0.000 0.959 291 R HN 0.074 nan 8.270 nan 0.000 0.480 292 S N 0.706 116.160 115.700 -0.409 0.000 2.351 292 S HA -0.228 4.242 4.470 -0.001 0.000 0.220 292 S C 1.765 176.258 174.600 -0.178 0.000 1.035 292 S CA 1.433 59.408 58.200 -0.375 0.000 1.031 292 S CB -0.285 62.667 63.200 -0.414 0.000 0.928 292 S HN 0.432 nan 8.310 nan 0.000 0.433 293 Y N 1.842 122.051 120.300 -0.152 0.000 2.293 293 Y HA 0.073 4.622 4.550 -0.001 0.000 0.291 293 Y C 2.235 178.081 175.900 -0.091 0.000 1.137 293 Y CA 1.017 59.082 58.100 -0.059 0.000 1.202 293 Y CB -0.734 37.814 38.460 0.146 0.000 0.990 293 Y HN 0.292 nan 8.280 nan 0.000 0.537 294 A N 0.340 123.092 122.820 -0.113 0.000 1.933 294 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 294 A C 2.074 179.511 177.584 -0.244 0.000 1.175 294 A CA 1.911 53.830 52.037 -0.197 0.000 0.628 294 A CB -1.049 17.894 19.000 -0.094 0.000 0.814 294 A HN 0.644 nan 8.150 nan 0.000 0.444 295 N N 0.089 118.673 118.700 -0.194 0.000 2.106 295 N HA -0.107 4.633 4.740 -0.001 0.000 0.188 295 N C 1.505 176.948 175.510 -0.111 0.000 1.029 295 N CA 1.838 54.813 53.050 -0.125 0.000 0.848 295 N CB -0.409 38.028 38.487 -0.083 0.000 1.007 295 N HN 0.485 nan 8.380 nan 0.000 0.423 296 I N 0.508 120.943 120.570 -0.224 0.000 2.118 296 I HA -0.348 3.821 4.170 -0.001 0.000 0.241 296 I C 2.441 178.444 176.117 -0.191 0.000 1.070 296 I CA 1.491 62.673 61.300 -0.198 0.000 1.327 296 I CB -0.426 37.335 38.000 -0.398 0.000 1.034 296 I HN 0.275 nan 8.210 nan 0.000 0.405 297 K N 1.308 121.406 120.400 -0.503 0.000 2.020 297 K HA -0.301 4.018 4.320 -0.001 0.000 0.212 297 K C 2.124 178.415 176.600 -0.515 0.000 1.050 297 K CA 2.301 58.182 56.287 -0.677 0.000 0.929 297 K CB -0.281 31.670 32.500 -0.916 0.000 0.714 297 K HN 0.439 nan 8.250 nan 0.000 0.443 298 E N -0.041 119.982 120.200 -0.296 0.000 2.110 298 E HA -0.272 4.077 4.350 -0.001 0.000 0.193 298 E C 1.830 178.433 176.600 0.005 0.000 0.988 298 E CA 1.340 57.676 56.400 -0.107 0.000 0.804 298 E CB -0.041 29.619 29.700 -0.067 0.000 0.745 298 E HN 0.110 nan 8.360 nan 0.000 0.458 299 K N 0.697 121.113 120.400 0.027 0.000 2.116 299 K HA 0.015 4.334 4.320 -0.001 0.000 0.203 299 K C 2.041 178.696 176.600 0.091 0.000 1.052 299 K CA 1.057 57.397 56.287 0.087 0.000 0.952 299 K CB -0.188 32.426 32.500 0.190 0.000 0.729 299 K HN 0.240 nan 8.250 nan 0.000 0.446 300 L N -0.538 120.749 121.223 0.106 0.000 2.162 300 L HA -0.026 4.313 4.340 -0.001 0.000 0.205 300 L C 1.947 178.962 176.870 0.243 0.000 1.086 300 L CA 0.454 55.367 54.840 0.121 0.000 0.778 300 L CB -0.380 41.743 42.059 0.106 0.000 0.928 300 L HN 0.076 nan 8.230 nan 0.000 0.446 301 F N 1.156 121.106 119.950 -0.000 0.000 2.102 301 F HA -0.230 4.296 4.527 -0.001 0.000 0.298 301 F C 3.070 178.865 175.800 -0.009 0.000 1.105 301 F CA 1.431 59.428 58.000 -0.005 0.000 1.239 301 F CB -1.182 37.812 39.000 -0.009 0.000 0.991 301 F HN 0.163 nan 8.300 nan 0.000 0.474 302 S N -0.210 115.610 115.700 0.201 0.000 2.465 302 S HA -0.157 4.312 4.470 -0.001 0.000 0.241 302 S C 1.763 176.393 174.600 0.051 0.000 1.000 302 S CA 0.934 59.190 58.200 0.094 0.000 0.964 302 S CB -0.804 62.437 63.200 0.069 0.000 0.763 302 S HN 0.431 nan 8.310 nan 0.000 0.512 303 L N 0.513 121.769 121.223 0.056 0.000 2.592 303 L HA 0.369 4.709 4.340 -0.001 0.000 0.227 303 L C 1.853 178.730 176.870 0.011 0.000 1.127 303 L CA 0.408 55.259 54.840 0.018 0.000 0.884 303 L CB -0.021 42.038 42.059 -0.000 0.000 1.065 303 L HN 0.628 nan 8.230 nan 0.000 0.457 304 G N -1.466 107.345 108.800 0.018 0.000 2.231 304 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.206 304 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.206 304 G C 0.364 175.245 174.900 -0.032 0.000 0.996 304 G CA -0.152 44.937 45.100 -0.020 0.000 0.645 304 G HN 0.253 nan 8.290 nan 0.000 0.498 305 C N 2.590 121.916 119.300 0.043 0.000 2.689 305 C HA 0.622 5.082 4.460 -0.001 0.000 0.409 305 C C 1.503 176.478 174.990 -0.024 0.000 1.293 305 C CA 0.479 59.545 59.018 0.081 0.000 2.136 305 C CB 0.365 28.217 27.740 0.186 0.000 2.719 305 C HN 0.845 nan 8.230 nan 0.000 0.644 306 T N -0.956 113.612 114.554 0.024 0.000 2.902 306 T HA 0.262 4.611 4.350 -0.001 0.000 0.280 306 T C 0.812 175.678 174.700 0.275 0.000 0.992 306 T CA -0.281 61.797 62.100 -0.037 0.000 1.015 306 T CB 1.040 69.916 68.868 0.014 0.000 1.044 306 T HN 0.710 nan 8.240 nan 0.000 0.520 307 E N 0.857 121.221 120.200 0.273 0.000 2.048 307 E HA -0.222 4.127 4.350 -0.001 0.000 0.202 307 E C 1.901 178.670 176.600 0.282 0.000 1.021 307 E CA 2.111 58.755 56.400 0.407 0.000 0.825 307 E CB -0.474 29.386 29.700 0.267 0.000 0.756 307 E HN 0.840 nan 8.360 nan 0.000 0.454 308 E N 0.339 120.652 120.200 0.189 0.000 2.049 308 E HA -0.231 4.119 4.350 -0.001 0.000 0.198 308 E C 2.134 178.849 176.600 0.191 0.000 1.007 308 E CA 1.613 58.111 56.400 0.164 0.000 0.809 308 E CB -0.276 29.490 29.700 0.111 0.000 0.749 308 E HN 0.399 nan 8.360 nan 0.000 0.450 309 E N 0.153 120.463 120.200 0.183 0.000 2.118 309 E HA -0.199 4.151 4.350 -0.001 0.000 0.195 309 E C 1.925 178.684 176.600 0.265 0.000 0.992 309 E CA 1.310 57.823 56.400 0.188 0.000 0.804 309 E CB 0.130 29.916 29.700 0.143 0.000 0.741 309 E HN 0.096 nan 8.360 nan 0.000 0.458 310 V N 1.299 121.398 119.914 0.309 0.000 2.307 310 V HA -0.261 3.859 4.120 -0.001 0.000 0.245 310 V C 2.450 178.796 176.094 0.420 0.000 1.045 310 V CA 1.683 64.197 62.300 0.355 0.000 1.024 310 V CB -0.596 31.370 31.823 0.239 0.000 0.651 310 V HN 0.307 nan 8.190 nan 0.000 0.449 311 Q N 0.537 120.570 119.800 0.388 0.000 2.077 311 Q HA -0.255 4.084 4.340 -0.001 0.000 0.206 311 Q C 2.250 178.426 176.000 0.293 0.000 0.989 311 Q CA 1.746 57.827 55.803 0.464 0.000 0.853 311 Q CB -0.443 28.517 28.738 0.371 0.000 0.907 311 Q HN 0.648 nan 8.270 nan 0.000 0.418 312 K N 0.023 120.566 120.400 0.237 0.000 2.025 312 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 312 K C 2.034 178.745 176.600 0.186 0.000 1.049 312 K CA 1.049 57.433 56.287 0.162 0.000 0.933 312 K CB -0.390 32.207 32.500 0.161 0.000 0.714 312 K HN 0.054 nan 8.250 nan 0.000 0.438 313 F N 2.237 122.267 119.950 0.132 0.000 2.063 313 F HA -0.286 4.241 4.527 -0.001 0.000 0.298 313 F C 1.916 177.798 175.800 0.136 0.000 1.109 313 F CA 1.485 59.572 58.000 0.144 0.000 1.212 313 F CB -0.578 38.523 39.000 0.169 0.000 0.973 313 F HN -0.271 nan 8.300 nan 0.000 0.480 314 V N 0.682 120.527 119.914 -0.115 0.000 2.427 314 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 314 V C 2.588 178.485 176.094 -0.328 0.000 1.051 314 V CA 1.734 63.865 62.300 -0.281 0.000 1.048 314 V CB -0.768 31.125 31.823 0.116 0.000 0.666 314 V HN 0.412 nan 8.190 nan 0.000 0.456 315 L N 0.932 121.969 121.223 -0.310 0.000 2.131 315 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 315 L C 2.620 179.379 176.870 -0.185 0.000 1.092 315 L CA 1.841 56.460 54.840 -0.368 0.000 0.759 315 L CB -0.526 41.338 42.059 -0.325 0.000 0.903 315 L HN 0.577 nan 8.230 nan 0.000 0.435 316 S N -1.773 113.872 115.700 -0.091 0.000 2.489 316 S HA -0.154 4.315 4.470 -0.001 0.000 0.228 316 S C 0.521 175.174 174.600 0.089 0.000 0.995 316 S CA 0.236 58.441 58.200 0.009 0.000 0.934 316 S CB -0.005 63.236 63.200 0.068 0.000 0.771 316 S HN 0.417 nan 8.310 nan 0.000 0.522 317 Y N 1.200 121.393 120.300 -0.178 0.000 2.532 317 Y HA 0.436 4.986 4.550 -0.001 0.000 0.318 317 Y C -2.993 172.809 175.900 -0.164 0.000 1.138 317 Y CA -2.584 55.434 58.100 -0.135 0.000 1.306 317 Y CB 0.969 39.368 38.460 -0.101 0.000 1.106 317 Y HN -0.036 nan 8.280 nan 0.000 0.588 318 P HA -0.096 nan 4.420 nan 0.000 0.219 318 P C 0.838 177.918 177.300 -0.367 0.000 1.146 318 P CA 1.622 64.524 63.100 -0.330 0.000 0.808 318 P CB 0.474 32.048 31.700 -0.210 0.000 0.779 319 D N -1.338 118.714 120.400 -0.580 0.000 2.392 319 D HA -0.068 4.571 4.640 -0.001 0.000 0.228 319 D C 1.653 177.806 176.300 -0.246 0.000 1.003 319 D CA 0.342 54.207 54.000 -0.224 0.000 0.917 319 D CB -0.613 40.041 40.800 -0.243 0.000 0.890 319 D HN -0.009 nan 8.370 nan 0.000 0.532 320 V N 0.232 119.856 119.914 -0.483 0.000 2.970 320 V HA -0.108 4.011 4.120 -0.001 0.000 0.260 320 V C 1.780 177.829 176.094 -0.076 0.000 1.100 320 V CA 0.840 63.064 62.300 -0.127 0.000 1.122 320 V CB -0.230 31.517 31.823 -0.127 0.000 0.721 320 V HN 0.197 nan 8.190 nan 0.000 0.483 321 I N -1.089 119.404 120.570 -0.129 0.000 2.928 321 I HA -0.104 4.066 4.170 -0.001 0.000 0.266 321 I C 1.937 178.026 176.117 -0.048 0.000 1.234 321 I CA 1.069 62.286 61.300 -0.138 0.000 1.483 321 I CB -0.282 37.620 38.000 -0.164 0.000 1.097 321 I HN 0.287 nan 8.210 nan 0.000 0.455 322 F N 0.756 120.738 119.950 0.052 0.000 2.186 322 F HA -0.072 4.455 4.527 -0.001 0.000 0.299 322 F C 1.145 177.042 175.800 0.162 0.000 1.090 322 F CA 0.295 58.352 58.000 0.095 0.000 1.307 322 F CB -0.291 38.705 39.000 -0.007 0.000 1.019 322 F HN -0.098 nan 8.300 nan 0.000 0.489 323 L N 0.886 122.294 121.223 0.308 0.000 2.540 323 L HA 0.046 4.385 4.340 -0.001 0.000 0.276 323 L C 0.781 177.814 176.870 0.271 0.000 1.212 323 L CA -0.098 54.908 54.840 0.276 0.000 0.893 323 L CB -0.384 41.859 42.059 0.307 0.000 1.138 323 L HN 0.048 nan 8.230 nan 0.000 0.491 324 A N 3.907 126.883 122.820 0.259 0.000 2.520 324 A HA 0.037 4.357 4.320 -0.001 0.000 0.235 324 A C 1.285 178.973 177.584 0.174 0.000 1.065 324 A CA -0.041 52.134 52.037 0.230 0.000 0.764 324 A CB 0.055 19.165 19.000 0.183 0.000 1.002 324 A HN 0.916 nan 8.150 nan 0.000 0.502 325 E N 1.326 121.586 120.200 0.099 0.000 2.021 325 E HA -0.264 4.085 4.350 -0.001 0.000 0.200 325 E C 1.838 178.526 176.600 0.147 0.000 1.015 325 E CA 1.682 58.138 56.400 0.094 0.000 0.824 325 E CB -0.215 29.490 29.700 0.009 0.000 0.762 325 E HN 0.800 nan 8.360 nan 0.000 0.454 326 K N 1.137 121.595 120.400 0.097 0.000 2.189 326 K HA -0.249 4.070 4.320 -0.001 0.000 0.207 326 K C 2.162 178.820 176.600 0.096 0.000 1.046 326 K CA 1.374 57.710 56.287 0.082 0.000 0.928 326 K CB 0.039 32.574 32.500 0.059 0.000 0.720 326 K HN -0.098 nan 8.250 nan 0.000 0.458 327 K N -0.084 120.395 120.400 0.132 0.000 2.228 327 K HA -0.093 4.226 4.320 -0.001 0.000 0.202 327 K C 1.938 178.640 176.600 0.169 0.000 1.051 327 K CA 0.748 57.114 56.287 0.132 0.000 0.960 327 K CB -0.133 32.455 32.500 0.145 0.000 0.743 327 K HN 0.186 nan 8.250 nan 0.000 0.458 328 F N 2.209 122.205 119.950 0.077 0.000 2.149 328 F HA -0.097 4.429 4.527 -0.001 0.000 0.294 328 F C 1.746 177.583 175.800 0.061 0.000 1.095 328 F CA 1.189 59.243 58.000 0.090 0.000 1.276 328 F CB -0.285 38.775 39.000 0.101 0.000 1.023 328 F HN 0.018 nan 8.300 nan 0.000 0.480 329 N N 1.085 119.797 118.700 0.020 0.000 2.058 329 N HA -0.190 4.549 4.740 -0.001 0.000 0.191 329 N C 1.463 176.905 175.510 -0.114 0.000 1.037 329 N CA 1.801 54.801 53.050 -0.083 0.000 0.848 329 N CB -0.892 37.618 38.487 0.037 0.000 1.021 329 N HN 0.289 nan 8.380 nan 0.000 0.422 330 D N 0.744 121.118 120.400 -0.044 0.000 2.116 330 D HA -0.156 4.483 4.640 -0.001 0.000 0.193 330 D C 1.869 178.128 176.300 -0.068 0.000 0.998 330 D CA 1.113 55.090 54.000 -0.038 0.000 0.836 330 D CB -0.161 40.638 40.800 -0.001 0.000 0.951 330 D HN 0.317 nan 8.370 nan 0.000 0.449 331 K N 0.119 120.470 120.400 -0.083 0.000 2.001 331 K HA -0.110 4.209 4.320 -0.001 0.000 0.208 331 K C 2.341 178.858 176.600 -0.138 0.000 1.048 331 K CA 1.128 57.366 56.287 -0.081 0.000 0.932 331 K CB -0.173 32.307 32.500 -0.032 0.000 0.715 331 K HN 0.248 nan 8.250 nan 0.000 0.437 332 I N -0.681 119.730 120.570 -0.264 0.000 2.286 332 I HA -0.228 3.941 4.170 -0.001 0.000 0.248 332 I C 1.330 177.350 176.117 -0.161 0.000 1.115 332 I CA 1.736 62.881 61.300 -0.258 0.000 1.392 332 I CB -0.352 37.401 38.000 -0.412 0.000 1.065 332 I HN 0.001 nan 8.210 nan 0.000 0.418 333 D N 0.637 120.954 120.400 -0.139 0.000 2.149 333 D HA -0.226 4.414 4.640 -0.001 0.000 0.198 333 D C 2.331 178.590 176.300 -0.067 0.000 0.990 333 D CA 1.684 55.631 54.000 -0.087 0.000 0.839 333 D CB -0.568 40.192 40.800 -0.067 0.000 0.948 333 D HN 0.621 nan 8.370 nan 0.000 0.460 334 C N 0.225 119.486 119.300 -0.065 0.000 2.429 334 C HA -0.055 4.404 4.460 -0.001 0.000 0.277 334 C C 2.675 177.635 174.990 -0.050 0.000 1.262 334 C CA 0.344 59.332 59.018 -0.049 0.000 1.733 334 C CB -1.252 26.463 27.740 -0.041 0.000 2.010 334 C HN 0.301 nan 8.230 nan 0.000 0.483 335 L N -0.109 121.077 121.223 -0.062 0.000 2.275 335 L HA -0.074 4.265 4.340 -0.001 0.000 0.215 335 L C 2.540 179.379 176.870 -0.052 0.000 1.119 335 L CA 1.331 56.137 54.840 -0.056 0.000 0.790 335 L CB -0.390 41.630 42.059 -0.065 0.000 0.919 335 L HN 0.394 nan 8.230 nan 0.000 0.443 336 M N -1.541 118.025 119.600 -0.055 0.000 2.516 336 M HA -0.021 4.458 4.480 -0.001 0.000 0.259 336 M C 1.917 178.195 176.300 -0.037 0.000 1.146 336 M CA 0.675 55.946 55.300 -0.047 0.000 1.122 336 M CB 0.302 32.870 32.600 -0.053 0.000 1.341 336 M HN 0.066 nan 8.290 nan 0.000 0.478 337 E N 0.542 120.720 120.200 -0.036 0.000 2.051 337 E HA -0.184 4.166 4.350 -0.001 0.000 0.192 337 E C 1.235 177.820 176.600 -0.025 0.000 0.991 337 E CA 0.997 57.380 56.400 -0.028 0.000 0.799 337 E CB -0.092 29.592 29.700 -0.027 0.000 0.748 337 E HN 0.438 nan 8.360 nan 0.000 0.449 338 E N 1.074 121.258 120.200 -0.028 0.000 2.533 338 E HA -0.090 4.260 4.350 -0.001 0.000 0.201 338 E C -0.026 176.559 176.600 -0.025 0.000 1.097 338 E CA 0.062 56.447 56.400 -0.025 0.000 0.887 338 E CB -0.371 29.312 29.700 -0.028 0.000 0.855 338 E HN 0.192 nan 8.360 nan 0.000 0.540 339 N N 1.442 120.126 118.700 -0.027 0.000 2.701 339 N HA -0.198 4.541 4.740 -0.001 0.000 0.257 339 N C -0.325 175.169 175.510 -0.028 0.000 0.969 339 N CA 0.638 53.672 53.050 -0.027 0.000 0.786 339 N CB -0.790 37.684 38.487 -0.022 0.000 0.917 339 N HN 0.257 nan 8.380 nan 0.000 0.541 340 I N 0.549 121.100 120.570 -0.032 0.000 2.588 340 I HA -0.032 4.137 4.170 -0.001 0.000 0.283 340 I C 1.362 177.457 176.117 -0.037 0.000 1.119 340 I CA 0.069 61.349 61.300 -0.034 0.000 1.419 340 I CB 0.805 38.782 38.000 -0.037 0.000 1.394 340 I HN 0.213 nan 8.210 nan 0.000 0.562 341 S N 6.307 121.988 115.700 -0.033 0.000 2.584 341 S HA 0.272 4.741 4.470 -0.001 0.000 0.273 341 S C 1.407 175.980 174.600 -0.044 0.000 1.311 341 S CA -0.693 57.487 58.200 -0.034 0.000 1.034 341 S CB 1.301 64.486 63.200 -0.025 0.000 0.939 341 S HN 0.535 nan 8.310 nan 0.000 0.513 342 I N 2.256 122.794 120.570 -0.053 0.000 2.113 342 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 342 I C 2.858 178.937 176.117 -0.064 0.000 1.057 342 I CA 2.069 63.325 61.300 -0.073 0.000 1.314 342 I CB -0.805 37.156 38.000 -0.066 0.000 1.022 342 I HN 0.957 nan 8.210 nan 0.000 0.408 343 S N 0.039 115.717 115.700 -0.036 0.000 2.380 343 S HA -0.307 4.162 4.470 -0.001 0.000 0.229 343 S C 1.891 176.485 174.600 -0.011 0.000 1.043 343 S CA 1.924 60.114 58.200 -0.017 0.000 1.038 343 S CB -0.184 63.012 63.200 -0.007 0.000 0.872 343 S HN 0.488 nan 8.310 nan 0.000 0.456 344 Q N 0.009 119.798 119.800 -0.018 0.000 2.050 344 Q HA -0.065 4.274 4.340 -0.001 0.000 0.202 344 Q C 2.300 178.296 176.000 -0.007 0.000 0.980 344 Q CA 1.762 57.557 55.803 -0.013 0.000 0.840 344 Q CB -0.362 28.363 28.738 -0.021 0.000 0.898 344 Q HN 0.615 nan 8.270 nan 0.000 0.424 345 I N 0.662 121.215 120.570 -0.029 0.000 2.163 345 I HA -0.316 3.853 4.170 -0.001 0.000 0.243 345 I C 2.303 178.427 176.117 0.012 0.000 1.085 345 I CA 1.303 62.588 61.300 -0.025 0.000 1.347 345 I CB -0.330 37.619 38.000 -0.086 0.000 1.044 345 I HN 0.180 nan 8.210 nan 0.000 0.408 346 I N 0.362 120.903 120.570 -0.049 0.000 2.286 346 I HA -0.249 3.920 4.170 -0.001 0.000 0.248 346 I C 2.500 178.713 176.117 0.161 0.000 1.115 346 I CA 1.390 62.710 61.300 0.033 0.000 1.392 346 I CB -0.285 37.695 38.000 -0.033 0.000 1.065 346 I HN 0.273 nan 8.210 nan 0.000 0.418 347 E N 0.471 120.724 120.200 0.089 0.000 2.107 347 E HA -0.073 4.276 4.350 -0.001 0.000 0.191 347 E C 0.287 176.941 176.600 0.090 0.000 0.982 347 E CA 0.699 57.151 56.400 0.086 0.000 0.809 347 E CB -0.003 29.726 29.700 0.049 0.000 0.756 347 E HN 0.462 nan 8.360 nan 0.000 0.459 348 N N 1.037 119.785 118.700 0.079 0.000 2.904 348 N HA 0.131 4.870 4.740 -0.001 0.000 0.257 348 N C -2.255 173.309 175.510 0.089 0.000 1.363 348 N CA -1.069 52.017 53.050 0.061 0.000 0.856 348 N CB 1.475 39.973 38.487 0.019 0.000 1.166 348 N HN -0.016 nan 8.380 nan 0.000 0.499 349 P HA -0.013 nan 4.420 nan 0.000 0.221 349 P C 1.135 178.470 177.300 0.058 0.000 1.150 349 P CA 0.844 64.100 63.100 0.259 0.000 0.800 349 P CB 0.459 32.337 31.700 0.297 0.000 0.787 350 R N -0.059 120.360 120.500 -0.135 0.000 2.339 350 R HA -0.007 4.332 4.340 -0.001 0.000 0.199 350 R C 1.741 178.003 176.300 -0.063 0.000 1.018 350 R CA 0.501 56.437 56.100 -0.273 0.000 1.036 350 R CB -0.624 29.479 30.300 -0.329 0.000 0.899 350 R HN 0.194 nan 8.270 nan 0.000 0.473 351 V N -1.930 117.989 119.914 0.008 0.000 2.720 351 V HA -0.149 3.970 4.120 -0.001 0.000 0.256 351 V C 1.626 177.756 176.094 0.059 0.000 1.082 351 V CA 1.477 63.794 62.300 0.028 0.000 1.101 351 V CB -0.539 31.294 31.823 0.017 0.000 0.693 351 V HN 0.252 nan 8.190 nan 0.000 0.479 352 L N 0.203 121.494 121.223 0.112 0.000 2.610 352 L HA 0.056 4.396 4.340 -0.001 0.000 0.232 352 L C 1.935 178.911 176.870 0.176 0.000 1.149 352 L CA 0.541 55.486 54.840 0.175 0.000 0.872 352 L CB -0.555 41.696 42.059 0.320 0.000 0.992 352 L HN 0.298 nan 8.230 nan 0.000 0.447 353 D N -0.498 119.973 120.400 0.118 0.000 2.194 353 D HA -0.030 4.609 4.640 -0.001 0.000 0.204 353 D C 1.202 177.552 176.300 0.083 0.000 0.964 353 D CA 0.439 54.505 54.000 0.110 0.000 0.846 353 D CB 0.136 40.974 40.800 0.064 0.000 0.962 353 D HN 0.127 nan 8.370 nan 0.000 0.490 354 S N -0.109 115.628 115.700 0.063 0.000 2.587 354 S HA 0.123 4.592 4.470 -0.001 0.000 0.260 354 S C 0.467 175.094 174.600 0.045 0.000 1.353 354 S CA -0.287 57.938 58.200 0.042 0.000 0.995 354 S CB 1.180 64.392 63.200 0.019 0.000 0.912 354 S HN 0.019 nan 8.310 nan 0.000 0.568 355 S N -0.346 115.371 115.700 0.029 0.000 2.654 355 S HA 0.384 4.853 4.470 -0.001 0.000 0.283 355 S C 1.720 176.329 174.600 0.015 0.000 1.180 355 S CA -0.907 57.311 58.200 0.030 0.000 1.021 355 S CB 0.080 63.296 63.200 0.026 0.000 1.018 355 S HN 0.560 nan 8.310 nan 0.000 0.532 356 I N 2.179 122.759 120.570 0.017 0.000 2.181 356 I HA -0.231 3.938 4.170 -0.001 0.000 0.247 356 I C 1.971 178.085 176.117 -0.006 0.000 1.081 356 I CA 1.510 62.812 61.300 0.004 0.000 1.340 356 I CB -0.989 37.016 38.000 0.007 0.000 1.036 356 I HN 0.458 nan 8.210 nan 0.000 0.417 357 S N -0.031 115.667 115.700 -0.004 0.000 2.470 357 S HA -0.042 4.427 4.470 -0.001 0.000 0.225 357 S C 1.921 176.509 174.600 -0.021 0.000 1.006 357 S CA 1.348 59.542 58.200 -0.010 0.000 0.934 357 S CB -0.114 63.084 63.200 -0.004 0.000 0.778 357 S HN 0.526 nan 8.310 nan 0.000 0.517 358 T N 3.340 117.880 114.554 -0.024 0.000 2.866 358 T HA 0.070 4.420 4.350 -0.001 0.000 0.250 358 T C 1.851 176.507 174.700 -0.073 0.000 1.033 358 T CA 0.955 63.028 62.100 -0.044 0.000 1.145 358 T CB -0.493 68.356 68.868 -0.033 0.000 0.866 358 T HN 0.335 nan 8.240 nan 0.000 0.434 359 L N 1.893 123.081 121.223 -0.059 0.000 2.012 359 L HA 0.036 4.375 4.340 -0.001 0.000 0.210 359 L C 2.297 179.126 176.870 -0.068 0.000 1.073 359 L CA 1.696 56.493 54.840 -0.071 0.000 0.748 359 L CB -1.400 40.633 42.059 -0.044 0.000 0.891 359 L HN 0.123 nan 8.230 nan 0.000 0.431 360 K N 0.835 121.206 120.400 -0.048 0.000 2.015 360 K HA -0.221 4.098 4.320 -0.001 0.000 0.220 360 K C 1.823 178.397 176.600 -0.042 0.000 1.055 360 K CA 2.455 58.719 56.287 -0.039 0.000 0.951 360 K CB -0.434 32.049 32.500 -0.028 0.000 0.725 360 K HN 0.442 nan 8.250 nan 0.000 0.449 361 S N -0.074 115.598 115.700 -0.047 0.000 2.650 361 S HA 0.067 4.537 4.470 -0.001 0.000 0.219 361 S C 1.454 176.017 174.600 -0.061 0.000 0.960 361 S CA 0.257 58.432 58.200 -0.041 0.000 0.925 361 S CB 0.107 63.287 63.200 -0.032 0.000 0.775 361 S HN 0.335 nan 8.310 nan 0.000 0.525 362 R N 0.719 121.159 120.500 -0.100 0.000 2.195 362 R HA 0.335 4.675 4.340 -0.001 0.000 0.197 362 R C 1.632 177.895 176.300 -0.062 0.000 0.990 362 R CA 0.319 56.322 56.100 -0.163 0.000 1.048 362 R CB 0.047 30.131 30.300 -0.361 0.000 0.997 362 R HN 0.349 nan 8.270 nan 0.000 0.502 363 I N 0.582 121.126 120.570 -0.044 0.000 2.761 363 I HA -0.091 4.078 4.170 -0.001 0.000 0.261 363 I C 1.530 177.649 176.117 0.003 0.000 1.198 363 I CA 0.742 62.036 61.300 -0.009 0.000 1.482 363 I CB 0.014 38.002 38.000 -0.020 0.000 1.100 363 I HN -0.030 nan 8.210 nan 0.000 0.445 364 K N 1.733 122.129 120.400 -0.006 0.000 2.743 364 K HA -0.118 4.201 4.320 -0.001 0.000 0.219 364 K C 1.105 177.715 176.600 0.017 0.000 1.003 364 K CA 0.581 56.869 56.287 0.002 0.000 1.156 364 K CB -0.037 32.459 32.500 -0.006 0.000 0.932 364 K HN 0.540 nan 8.250 nan 0.000 0.490 365 E N -1.902 118.319 120.200 0.035 0.000 2.566 365 E HA -0.021 4.328 4.350 -0.001 0.000 0.193 365 E C 0.875 177.521 176.600 0.076 0.000 0.945 365 E CA -0.059 56.377 56.400 0.060 0.000 1.449 365 E CB -0.326 29.428 29.700 0.089 0.000 1.654 365 E HN 0.155 nan 8.360 nan 0.000 0.844 366 L N 0.784 122.052 121.223 0.075 0.000 2.408 366 L HA 0.211 4.551 4.340 -0.001 0.000 0.215 366 L C 1.851 178.738 176.870 0.030 0.000 1.081 366 L CA 0.406 55.286 54.840 0.066 0.000 0.840 366 L CB 0.668 42.779 42.059 0.085 0.000 1.002 366 L HN 0.049 nan 8.230 nan 0.000 0.468 367 V N -1.430 118.496 119.914 0.020 0.000 3.048 367 V HA 0.024 4.143 4.120 -0.001 0.000 0.241 367 V C 1.570 177.669 176.094 0.009 0.000 1.129 367 V CA 0.598 62.903 62.300 0.009 0.000 1.128 367 V CB -0.025 31.799 31.823 0.001 0.000 0.849 367 V HN 0.297 nan 8.190 nan 0.000 0.475 368 N N 0.877 119.584 118.700 0.012 0.000 2.443 368 N HA -0.039 4.701 4.740 -0.001 0.000 0.184 368 N C 1.479 176.997 175.510 0.013 0.000 1.037 368 N CA 1.331 54.387 53.050 0.011 0.000 0.896 368 N CB -0.006 38.488 38.487 0.012 0.000 0.959 368 N HN 0.536 nan 8.380 nan 0.000 0.442 369 A N -1.079 121.752 122.820 0.018 0.000 1.970 369 A HA 0.609 4.928 4.320 -0.001 0.000 0.204 369 A C 0.826 178.416 177.584 0.010 0.000 1.325 369 A CA 0.735 52.782 52.037 0.017 0.000 0.767 369 A CB 0.244 19.258 19.000 0.024 0.000 0.949 369 A HN 0.180 nan 8.150 nan 0.000 0.481 370 G N -1.274 107.532 108.800 0.010 0.000 2.258 370 G HA2 0.394 4.353 3.960 -0.001 0.000 0.182 370 G HA3 0.394 4.353 3.960 -0.001 0.000 0.182 370 G C -0.904 173.997 174.900 0.001 0.000 1.790 370 G CA -0.003 45.099 45.100 0.004 0.000 1.128 370 G HN 1.302 nan 8.290 nan 0.000 0.606 371 C N 1.341 120.642 119.300 0.000 0.000 3.276 371 C HA 0.864 5.324 4.460 -0.001 0.000 0.370 371 C C -1.248 173.738 174.990 -0.006 0.000 1.624 371 C CA -0.700 58.316 59.018 -0.004 0.000 1.179 371 C CB 1.698 29.436 27.740 -0.003 0.000 1.909 371 C HN 0.843 nan 8.230 nan 0.000 0.434 372 N N 1.782 120.476 118.700 -0.010 0.000 2.569 372 N HA 0.310 5.050 4.740 -0.001 0.000 0.254 372 N C 0.271 175.772 175.510 -0.015 0.000 1.004 372 N CA -0.259 52.784 53.050 -0.012 0.000 0.904 372 N CB 1.161 39.641 38.487 -0.012 0.000 1.165 372 N HN 0.801 nan 8.380 nan 0.000 0.513 373 L N 2.615 123.830 121.223 -0.014 0.000 1.994 373 L HA 0.002 4.342 4.340 -0.001 0.000 0.208 373 L C 1.054 177.912 176.870 -0.021 0.000 1.071 373 L CA 1.362 56.191 54.840 -0.017 0.000 0.745 373 L CB -0.070 41.980 42.059 -0.016 0.000 0.892 373 L HN 0.351 nan 8.230 nan 0.000 0.431 374 S N -0.978 114.711 115.700 -0.018 0.000 2.859 374 S HA 0.059 4.529 4.470 -0.001 0.000 0.245 374 S C 0.792 175.382 174.600 -0.016 0.000 1.008 374 S CA 0.528 58.718 58.200 -0.017 0.000 1.089 374 S CB -0.045 63.146 63.200 -0.015 0.000 0.798 374 S HN 0.549 nan 8.310 nan 0.000 0.477 375 T N 0.951 115.494 114.554 -0.019 0.000 3.100 375 T HA 0.184 4.533 4.350 -0.001 0.000 0.255 375 T C -0.043 174.641 174.700 -0.026 0.000 0.893 375 T CA -0.319 61.770 62.100 -0.018 0.000 0.882 375 T CB 0.138 68.997 68.868 -0.015 0.000 1.266 375 T HN 0.388 nan 8.240 nan 0.000 0.528 376 L N 1.893 123.097 121.223 -0.033 0.000 2.367 376 L HA 0.596 4.936 4.340 -0.001 0.000 0.275 376 L C -0.226 176.608 176.870 -0.059 0.000 1.129 376 L CA -0.706 54.105 54.840 -0.049 0.000 0.839 376 L CB 0.002 42.028 42.059 -0.054 0.000 1.133 376 L HN -0.185 nan 8.230 nan 0.000 0.453 377 N N 4.155 122.812 118.700 -0.072 0.000 2.416 377 N HA 0.102 4.841 4.740 -0.001 0.000 0.271 377 N C 0.924 176.352 175.510 -0.135 0.000 1.245 377 N CA 0.028 53.029 53.050 -0.082 0.000 0.940 377 N CB 0.668 39.114 38.487 -0.068 0.000 1.175 377 N HN 0.871 nan 8.380 nan 0.000 0.483 378 I N 0.112 120.616 120.570 -0.109 0.000 3.551 378 I HA -0.065 4.104 4.170 -0.001 0.000 0.307 378 I C 1.673 177.683 176.117 -0.179 0.000 1.215 378 I CA 0.108 61.331 61.300 -0.129 0.000 1.195 378 I CB -1.041 36.913 38.000 -0.076 0.000 0.998 378 I HN 0.286 nan 8.210 nan 0.000 0.510 379 T N 0.985 115.399 114.554 -0.232 0.000 2.759 379 T HA -0.219 4.131 4.350 -0.001 0.000 0.269 379 T C 1.810 176.113 174.700 -0.662 0.000 1.042 379 T CA 1.636 63.576 62.100 -0.266 0.000 1.140 379 T CB -0.604 68.172 68.868 -0.153 0.000 0.864 379 T HN 0.605 nan 8.240 nan 0.000 0.455 380 L N -0.004 120.614 121.223 -1.007 0.000 2.201 380 L HA 0.247 4.586 4.340 -0.001 0.000 0.212 380 L C 2.401 179.095 176.870 -0.292 0.000 1.105 380 L CA 1.050 55.160 54.840 -1.217 0.000 0.775 380 L CB -1.407 40.173 42.059 -0.799 0.000 0.913 380 L HN 0.187 nan 8.230 nan 0.000 0.440 381 L N 0.616 121.720 121.223 -0.197 0.000 1.978 381 L HA -0.288 4.051 4.340 -0.001 0.000 0.218 381 L C 2.912 179.764 176.870 -0.029 0.000 1.075 381 L CA 2.286 57.068 54.840 -0.096 0.000 0.767 381 L CB -0.796 41.213 42.059 -0.083 0.000 0.890 381 L HN 0.690 nan 8.230 nan 0.000 0.434 382 S N -2.167 113.548 115.700 0.025 0.000 2.447 382 S HA -0.144 4.325 4.470 -0.001 0.000 0.233 382 S C 0.623 175.365 174.600 0.237 0.000 1.006 382 S CA -0.106 58.157 58.200 0.105 0.000 0.957 382 S CB -0.537 62.727 63.200 0.107 0.000 0.773 382 S HN 0.239 nan 8.310 nan 0.000 0.507 383 W N 2.962 124.280 121.300 0.029 0.000 2.215 383 W HA 0.350 5.010 4.660 -0.001 0.000 0.355 383 W C 1.314 177.866 176.519 0.056 0.000 1.298 383 W CA -0.891 56.488 57.345 0.056 0.000 1.362 383 W CB -0.356 29.167 29.460 0.106 0.000 1.246 383 W HN 0.200 nan 8.180 nan 0.000 0.629 384 S N 1.050 116.885 115.700 0.225 0.000 2.585 384 S HA 0.059 4.528 4.470 -0.001 0.000 0.273 384 S C 1.344 176.061 174.600 0.195 0.000 1.339 384 S CA -0.350 57.927 58.200 0.127 0.000 1.028 384 S CB 0.675 63.889 63.200 0.024 0.000 0.906 384 S HN 0.487 nan 8.310 nan 0.000 0.528 385 K N 2.806 123.293 120.400 0.146 0.000 2.001 385 K HA -0.204 4.115 4.320 -0.001 0.000 0.214 385 K C 2.115 178.826 176.600 0.186 0.000 1.050 385 K CA 2.045 58.441 56.287 0.181 0.000 0.934 385 K CB -0.415 32.153 32.500 0.112 0.000 0.718 385 K HN 0.750 nan 8.250 nan 0.000 0.443 386 K N 0.218 120.683 120.400 0.107 0.000 2.127 386 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 386 K C 1.825 178.473 176.600 0.081 0.000 1.047 386 K CA 1.569 57.899 56.287 0.072 0.000 0.927 386 K CB 0.066 32.585 32.500 0.031 0.000 0.716 386 K HN 0.123 nan 8.250 nan 0.000 0.450 387 R N -1.012 119.551 120.500 0.105 0.000 2.300 387 R HA -0.032 4.307 4.340 -0.001 0.000 0.199 387 R C 1.735 178.256 176.300 0.368 0.000 0.920 387 R CA 0.530 56.691 56.100 0.102 0.000 1.046 387 R CB -0.108 30.131 30.300 -0.103 0.000 0.984 387 R HN 0.425 nan 8.270 nan 0.000 0.493 388 Y N 1.844 122.290 120.300 0.243 0.000 2.222 388 Y HA 0.053 4.602 4.550 -0.001 0.000 0.290 388 Y C 2.033 178.021 175.900 0.146 0.000 1.123 388 Y CA 0.949 59.194 58.100 0.243 0.000 1.120 388 Y CB 0.037 38.598 38.460 0.168 0.000 1.060 388 Y HN -0.114 nan 8.280 nan 0.000 0.508 389 E N 0.691 120.832 120.200 -0.098 0.000 2.164 389 E HA -0.351 3.998 4.350 -0.001 0.000 0.206 389 E C 2.109 178.600 176.600 -0.183 0.000 1.032 389 E CA 1.507 57.801 56.400 -0.176 0.000 0.832 389 E CB -0.406 29.317 29.700 0.038 0.000 0.742 389 E HN 0.620 nan 8.360 nan 0.000 0.460 390 A N 0.566 123.343 122.820 -0.071 0.000 2.119 390 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 390 A C 1.959 179.519 177.584 -0.040 0.000 1.153 390 A CA 1.284 53.301 52.037 -0.033 0.000 0.692 390 A CB -0.119 18.889 19.000 0.014 0.000 0.799 390 A HN 0.063 nan 8.150 nan 0.000 0.458 391 K N -0.917 119.433 120.400 -0.082 0.000 2.244 391 K HA 0.135 4.454 4.320 -0.001 0.000 0.200 391 K C 1.667 178.166 176.600 -0.169 0.000 1.052 391 K CA 0.480 56.723 56.287 -0.073 0.000 0.980 391 K CB -0.136 32.362 32.500 -0.002 0.000 0.838 391 K HN 0.283 nan 8.250 nan 0.000 0.481 392 L N 2.037 123.050 121.223 -0.350 0.000 2.349 392 L HA -0.135 4.204 4.340 -0.001 0.000 0.220 392 L C 1.935 178.712 176.870 -0.155 0.000 1.130 392 L CA 1.664 56.325 54.840 -0.298 0.000 0.791 392 L CB -0.326 41.438 42.059 -0.492 0.000 0.918 392 L HN 0.108 nan 8.230 nan 0.000 0.444 393 K N 0.061 120.381 120.400 -0.134 0.000 1.973 393 K HA -0.224 4.095 4.320 -0.001 0.000 0.210 393 K C 2.149 178.720 176.600 -0.048 0.000 1.045 393 K CA 1.719 57.963 56.287 -0.070 0.000 0.937 393 K CB -0.142 32.326 32.500 -0.053 0.000 0.721 393 K HN 0.294 nan 8.250 nan 0.000 0.438 394 K N 0.616 120.991 120.400 -0.043 0.000 2.439 394 K HA 0.037 4.357 4.320 -0.001 0.000 0.197 394 K C 1.822 178.404 176.600 -0.030 0.000 1.041 394 K CA 0.315 56.586 56.287 -0.026 0.000 0.970 394 K CB 0.161 32.654 32.500 -0.013 0.000 0.773 394 K HN 0.191 nan 8.250 nan 0.000 0.479 395 L N -0.547 120.648 121.223 -0.047 0.000 2.529 395 L HA 0.004 4.344 4.340 -0.001 0.000 0.223 395 L C 2.126 178.977 176.870 -0.031 0.000 1.113 395 L CA 0.170 54.984 54.840 -0.042 0.000 0.861 395 L CB 0.045 42.069 42.059 -0.059 0.000 1.012 395 L HN 0.140 nan 8.230 nan 0.000 0.461 396 S N -0.071 115.610 115.700 -0.031 0.000 2.355 396 S HA -0.028 4.441 4.470 -0.001 0.000 0.222 396 S C 1.386 175.978 174.600 -0.014 0.000 1.031 396 S CA 0.597 58.785 58.200 -0.020 0.000 0.993 396 S CB 0.137 63.326 63.200 -0.018 0.000 0.859 396 S HN 0.281 nan 8.310 nan 0.000 0.453 397 R N 0.000 120.492 120.500 -0.014 0.000 2.786 397 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 397 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 397 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 397 R HN 0.000 nan 8.270 nan 0.000 0.535