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 2i3f_1_A DATA FIRST_RESID 11 DATA SEQUENCE DFGIIVILWK QVTVKEDGKV PLEPFLTAAK EVLRVVDAFG SGFRIVKNDI DATA SEQUENCE AGNIKKLYRA NQTVHAETLQ ELIIAENSPD GLATVALLWL KRAFQFIASF DATA SEQUENCE LRRLVVTDKS LEQCVTEAYN CTLRPCHSAV IQKVFWGGVK LAPSRERFYR DATA SEQUENCE KLHPDLNIAK AKIEEFLIEL HDPLCCIVQF FFQRELEDQC WGDEVYQRKD DATA SEQUENCE SSEWLK 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.380 176.300 0.133 0.000 2.045 11 D CA 0.000 54.057 54.000 0.095 0.000 0.868 11 D CB 0.000 40.827 40.800 0.045 0.000 0.688 12 F N 2.313 122.287 119.950 0.041 0.000 2.192 12 F HA 0.058 4.584 4.527 -0.001 0.000 0.301 12 F C 2.126 177.930 175.800 0.007 0.000 1.079 12 F CA 2.267 60.272 58.000 0.009 0.000 1.303 12 F CB -0.289 38.722 39.000 0.018 0.000 1.024 12 F HN 0.206 nan 8.300 nan 0.000 0.494 13 G N 0.140 108.916 108.800 -0.040 0.000 2.501 13 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.220 13 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.220 13 G C 1.620 176.427 174.900 -0.155 0.000 1.114 13 G CA 0.803 45.816 45.100 -0.145 0.000 0.757 13 G HN 0.459 nan 8.290 nan 0.000 0.559 14 I N 0.765 121.264 120.570 -0.118 0.000 2.423 14 I HA -0.087 4.082 4.170 -0.001 0.000 0.254 14 I C 2.310 178.357 176.117 -0.117 0.000 1.151 14 I CA 0.503 61.750 61.300 -0.087 0.000 1.421 14 I CB -0.074 37.896 38.000 -0.050 0.000 1.079 14 I HN 0.261 nan 8.210 nan 0.000 0.431 15 I N -0.992 119.425 120.570 -0.255 0.000 2.361 15 I HA -0.252 3.917 4.170 -0.001 0.000 0.251 15 I C 2.124 178.266 176.117 0.042 0.000 1.133 15 I CA 1.064 62.243 61.300 -0.201 0.000 1.413 15 I CB 0.062 37.697 38.000 -0.608 0.000 1.073 15 I HN 0.019 nan 8.210 nan 0.000 0.424 16 V N 1.142 121.034 119.914 -0.036 0.000 2.358 16 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 16 V C 2.285 178.457 176.094 0.129 0.000 1.047 16 V CA 1.868 64.239 62.300 0.118 0.000 1.035 16 V CB -0.439 31.413 31.823 0.048 0.000 0.658 16 V HN 0.357 nan 8.190 nan 0.000 0.452 17 I N -0.293 120.306 120.570 0.047 0.000 2.226 17 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 17 I C 2.312 178.448 176.117 0.031 0.000 1.100 17 I CA 1.600 62.922 61.300 0.037 0.000 1.374 17 I CB -0.287 37.716 38.000 0.005 0.000 1.057 17 I HN 0.251 nan 8.210 nan 0.000 0.413 18 L N -1.103 120.119 121.223 -0.002 0.000 2.093 18 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 18 L C 2.296 179.076 176.870 -0.150 0.000 1.085 18 L CA 1.447 56.227 54.840 -0.100 0.000 0.755 18 L CB -0.538 41.414 42.059 -0.177 0.000 0.904 18 L HN 0.329 nan 8.230 nan 0.000 0.435 19 W N 0.404 121.729 121.300 0.041 0.000 2.436 19 W HA -0.142 4.517 4.660 -0.002 0.000 0.284 19 W C 2.634 179.202 176.519 0.081 0.000 1.225 19 W CA 0.721 58.116 57.345 0.084 0.000 1.271 19 W CB -0.012 29.543 29.460 0.158 0.000 1.114 19 W HN -0.028 nan 8.180 nan 0.000 0.559 20 K N 0.850 121.393 120.400 0.238 0.000 2.209 20 K HA -0.192 4.127 4.320 -0.001 0.000 0.204 20 K C 1.615 178.275 176.600 0.100 0.000 1.048 20 K CA 1.526 57.907 56.287 0.157 0.000 0.940 20 K CB -0.291 32.277 32.500 0.114 0.000 0.729 20 K HN 0.199 nan 8.250 nan 0.000 0.451 21 Q N -0.365 119.466 119.800 0.052 0.000 2.488 21 Q HA 0.034 4.374 4.340 -0.001 0.000 0.211 21 Q C -0.315 175.697 176.000 0.020 0.000 0.967 21 Q CA 0.326 56.139 55.803 0.018 0.000 0.926 21 Q CB 0.444 29.171 28.738 -0.018 0.000 0.992 21 Q HN 0.014 nan 8.270 nan 0.000 0.506 22 V N 2.844 122.787 119.914 0.047 0.000 2.162 22 V HA 0.048 4.167 4.120 -0.001 0.000 0.255 22 V C 0.299 176.474 176.094 0.135 0.000 1.304 22 V CA -0.193 62.158 62.300 0.085 0.000 1.198 22 V CB -0.395 31.496 31.823 0.115 0.000 1.333 22 V HN 0.203 nan 8.190 nan 0.000 0.493 23 T N 0.882 115.489 114.554 0.089 0.000 2.749 23 T HA 0.521 4.870 4.350 -0.001 0.000 0.295 23 T C -0.280 174.465 174.700 0.075 0.000 0.936 23 T CA -0.565 61.585 62.100 0.084 0.000 1.060 23 T CB 1.293 70.196 68.868 0.058 0.000 0.904 23 T HN 0.129 nan 8.240 nan 0.000 0.500 24 V N 5.236 125.201 119.914 0.085 0.000 2.353 24 V HA 0.271 4.390 4.120 -0.001 0.000 0.264 24 V C 0.720 176.843 176.094 0.049 0.000 1.049 24 V CA -0.651 61.686 62.300 0.063 0.000 0.896 24 V CB 0.007 31.874 31.823 0.073 0.000 1.025 24 V HN 0.848 nan 8.190 nan 0.000 0.475 25 K N 2.714 123.134 120.400 0.033 0.000 2.488 25 K HA 0.282 4.602 4.320 -0.001 0.000 0.255 25 K C 1.173 177.787 176.600 0.024 0.000 1.036 25 K CA -0.642 55.661 56.287 0.027 0.000 0.990 25 K CB 0.895 33.407 32.500 0.020 0.000 1.304 25 K HN 0.509 nan 8.250 nan 0.000 0.505 26 E N 1.313 121.525 120.200 0.020 0.000 2.160 26 E HA -0.243 4.106 4.350 -0.001 0.000 0.195 26 E C 1.218 177.827 176.600 0.015 0.000 0.991 26 E CA 1.625 58.036 56.400 0.019 0.000 0.810 26 E CB -0.233 29.476 29.700 0.016 0.000 0.742 26 E HN 0.561 nan 8.360 nan 0.000 0.466 27 D N -0.692 119.713 120.400 0.009 0.000 2.378 27 D HA -0.059 4.580 4.640 -0.001 0.000 0.222 27 D C 1.059 177.356 176.300 -0.004 0.000 0.980 27 D CA 1.197 55.198 54.000 0.002 0.000 0.907 27 D CB -0.438 40.360 40.800 -0.004 0.000 0.899 27 D HN 0.333 nan 8.370 nan 0.000 0.527 28 G N 0.613 109.414 108.800 0.001 0.000 2.198 28 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.260 28 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.260 28 G C 0.055 174.926 174.900 -0.048 0.000 1.025 28 G CA 0.420 45.518 45.100 -0.003 0.000 0.769 28 G HN 0.292 nan 8.290 nan 0.000 0.507 29 K N -0.280 120.085 120.400 -0.059 0.000 2.156 29 K HA 0.650 4.970 4.320 -0.001 0.000 0.254 29 K C -0.050 176.503 176.600 -0.079 0.000 0.950 29 K CA -0.829 55.391 56.287 -0.112 0.000 0.849 29 K CB 2.538 34.981 32.500 -0.096 0.000 1.100 29 K HN 0.064 nan 8.250 nan 0.000 0.434 30 V N 4.791 124.633 119.914 -0.120 0.000 2.347 30 V HA 0.217 4.337 4.120 -0.001 0.000 0.280 30 V C -2.161 173.897 176.094 -0.060 0.000 1.021 30 V CA -2.141 60.118 62.300 -0.068 0.000 0.847 30 V CB 1.355 33.104 31.823 -0.123 0.000 0.990 30 V HN 0.583 nan 8.190 nan 0.000 0.444 31 P HA 0.092 nan 4.420 nan 0.000 0.267 31 P C 0.723 178.045 177.300 0.038 0.000 1.205 31 P CA 0.069 63.176 63.100 0.011 0.000 0.765 31 P CB 1.237 32.953 31.700 0.027 0.000 0.828 32 L N 3.483 124.719 121.223 0.022 0.000 2.023 32 L HA -0.129 4.210 4.340 -0.001 0.000 0.205 32 L C 2.176 179.096 176.870 0.083 0.000 1.073 32 L CA 1.593 56.456 54.840 0.039 0.000 0.745 32 L CB -0.336 41.727 42.059 0.006 0.000 0.900 32 L HN 0.231 nan 8.230 nan 0.000 0.435 33 E N 0.084 120.326 120.200 0.070 0.000 2.047 33 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 33 E C -0.168 176.462 176.600 0.050 0.000 0.987 33 E CA 1.474 57.924 56.400 0.084 0.000 0.799 33 E CB -1.568 28.192 29.700 0.100 0.000 0.752 33 E HN 0.502 nan 8.360 nan 0.000 0.449 34 P HA -0.140 nan 4.420 nan 0.000 0.217 34 P C 1.452 178.679 177.300 -0.123 0.000 1.150 34 P CA 0.876 63.950 63.100 -0.043 0.000 0.832 34 P CB -0.232 31.454 31.700 -0.023 0.000 0.787 35 F N 0.291 120.135 119.950 -0.177 0.000 2.102 35 F HA -0.165 4.361 4.527 -0.002 0.000 0.298 35 F C 1.937 177.611 175.800 -0.209 0.000 1.105 35 F CA 1.534 59.395 58.000 -0.232 0.000 1.239 35 F CB -0.849 38.106 39.000 -0.074 0.000 0.991 35 F HN -0.262 nan 8.300 nan 0.000 0.474 36 L N -0.584 120.585 121.223 -0.089 0.000 2.093 36 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 36 L C 2.342 179.130 176.870 -0.138 0.000 1.085 36 L CA 1.595 56.318 54.840 -0.195 0.000 0.755 36 L CB -1.153 40.690 42.059 -0.361 0.000 0.904 36 L HN 0.153 nan 8.230 nan 0.000 0.435 37 T N 0.081 114.581 114.554 -0.090 0.000 2.684 37 T HA -0.202 4.147 4.350 -0.001 0.000 0.267 37 T C 1.984 176.550 174.700 -0.224 0.000 1.036 37 T CA 1.528 63.581 62.100 -0.078 0.000 1.148 37 T CB -0.212 68.615 68.868 -0.068 0.000 0.863 37 T HN 0.456 nan 8.240 nan 0.000 0.436 38 A N 1.204 123.727 122.820 -0.496 0.000 1.968 38 A HA 0.289 4.609 4.320 -0.001 0.000 0.217 38 A C 2.637 179.941 177.584 -0.467 0.000 1.169 38 A CA 1.592 53.139 52.037 -0.816 0.000 0.638 38 A CB -1.003 16.878 19.000 -1.864 0.000 0.812 38 A HN 0.491 nan 8.150 nan 0.000 0.446 39 A N 0.273 122.841 122.820 -0.419 0.000 1.908 39 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 39 A C 2.128 179.828 177.584 0.194 0.000 1.181 39 A CA 2.122 54.212 52.037 0.088 0.000 0.627 39 A CB -0.504 18.460 19.000 -0.060 0.000 0.818 39 A HN 0.567 nan 8.150 nan 0.000 0.445 40 K N -0.590 119.854 120.400 0.073 0.000 2.147 40 K HA -0.172 4.148 4.320 -0.001 0.000 0.205 40 K C 1.508 178.169 176.600 0.101 0.000 1.049 40 K CA 1.471 57.825 56.287 0.112 0.000 0.936 40 K CB -0.082 32.471 32.500 0.088 0.000 0.722 40 K HN 0.365 nan 8.250 nan 0.000 0.446 41 E N 0.472 120.707 120.200 0.059 0.000 2.274 41 E HA -0.096 4.254 4.350 -0.001 0.000 0.194 41 E C 1.881 178.510 176.600 0.048 0.000 0.996 41 E CA 0.599 57.023 56.400 0.040 0.000 0.840 41 E CB 0.039 29.730 29.700 -0.015 0.000 0.772 41 E HN 0.162 nan 8.360 nan 0.000 0.491 42 V N 1.297 121.270 119.914 0.097 0.000 2.720 42 V HA -0.199 3.920 4.120 -0.001 0.000 0.256 42 V C 2.304 178.497 176.094 0.165 0.000 1.082 42 V CA 0.939 63.272 62.300 0.054 0.000 1.101 42 V CB -0.580 31.242 31.823 -0.002 0.000 0.693 42 V HN 0.236 nan 8.190 nan 0.000 0.479 43 L N -0.502 120.832 121.223 0.186 0.000 2.265 43 L HA -0.171 4.168 4.340 -0.001 0.000 0.215 43 L C 2.712 179.688 176.870 0.176 0.000 1.117 43 L CA 1.347 56.304 54.840 0.194 0.000 0.782 43 L CB -0.582 41.574 42.059 0.162 0.000 0.914 43 L HN 0.272 nan 8.230 nan 0.000 0.441 44 R N -0.614 119.973 120.500 0.145 0.000 2.091 44 R HA -0.146 4.193 4.340 -0.001 0.000 0.238 44 R C 2.227 178.610 176.300 0.139 0.000 1.136 44 R CA 1.379 57.560 56.100 0.135 0.000 0.959 44 R CB -0.494 29.919 30.300 0.188 0.000 0.856 44 R HN 0.198 nan 8.270 nan 0.000 0.437 45 V N 0.255 120.291 119.914 0.202 0.000 2.358 45 V HA -0.185 3.934 4.120 -0.001 0.000 0.246 45 V C 2.276 178.652 176.094 0.470 0.000 1.047 45 V CA 1.458 63.932 62.300 0.290 0.000 1.035 45 V CB -0.255 31.785 31.823 0.361 0.000 0.658 45 V HN 0.124 nan 8.190 nan 0.000 0.452 46 V N 0.186 120.368 119.914 0.447 0.000 2.358 46 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 46 V C 2.290 178.655 176.094 0.453 0.000 1.047 46 V CA 2.080 64.717 62.300 0.560 0.000 1.035 46 V CB -0.713 31.363 31.823 0.422 0.000 0.658 46 V HN 0.524 nan 8.190 nan 0.000 0.452 47 D N 0.649 121.218 120.400 0.282 0.000 2.182 47 D HA -0.138 4.502 4.640 -0.001 0.000 0.201 47 D C 2.165 178.557 176.300 0.154 0.000 0.986 47 D CA 1.631 55.744 54.000 0.188 0.000 0.847 47 D CB -0.269 40.600 40.800 0.114 0.000 0.942 47 D HN 0.463 nan 8.370 nan 0.000 0.467 48 A N -0.207 122.688 122.820 0.125 0.000 2.015 48 A HA -0.109 4.210 4.320 -0.001 0.000 0.219 48 A C 1.993 179.713 177.584 0.227 0.000 1.163 48 A CA 0.540 52.574 52.037 -0.004 0.000 0.646 48 A CB -0.779 17.972 19.000 -0.415 0.000 0.806 48 A HN 0.248 nan 8.150 nan 0.000 0.448 49 F N 0.014 120.108 119.950 0.239 0.000 2.206 49 F HA 0.304 4.830 4.527 -0.001 0.000 0.298 49 F C 1.416 177.166 175.800 -0.084 0.000 1.090 49 F CA 1.285 59.283 58.000 -0.003 0.000 1.323 49 F CB -0.018 38.577 39.000 -0.676 0.000 1.028 49 F HN 0.531 nan 8.300 nan 0.000 0.492 50 G N -0.453 108.483 108.800 0.228 0.000 2.582 50 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.222 50 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.222 50 G C 0.592 175.624 174.900 0.219 0.000 1.311 50 G CA -0.039 45.142 45.100 0.136 0.000 0.915 50 G HN 0.720 nan 8.290 nan 0.000 0.528 51 S N -0.560 115.216 115.700 0.126 0.000 2.474 51 S HA 0.162 4.632 4.470 -0.001 0.000 0.235 51 S C 2.405 177.092 174.600 0.145 0.000 0.997 51 S CA 1.673 59.944 58.200 0.117 0.000 0.949 51 S CB -0.215 63.019 63.200 0.058 0.000 0.766 51 S HN 2.155 nan 8.310 nan 0.000 0.517 52 G N 0.030 108.956 108.800 0.210 0.000 2.509 52 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.218 52 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.218 52 G C 0.608 175.630 174.900 0.204 0.000 1.124 52 G CA 0.156 45.387 45.100 0.218 0.000 0.776 52 G HN 0.536 nan 8.290 nan 0.000 0.547 53 F N 0.449 120.407 119.950 0.012 0.000 2.645 53 F HA 0.357 4.883 4.527 -0.001 0.000 0.300 53 F C 2.038 177.818 175.800 -0.032 0.000 1.115 53 F CA -1.401 56.507 58.000 -0.154 0.000 1.355 53 F CB -0.072 38.832 39.000 -0.160 0.000 1.026 53 F HN 0.125 nan 8.300 nan 0.000 0.536 54 R N 0.398 120.983 120.500 0.143 0.000 2.113 54 R HA -0.211 4.129 4.340 -0.001 0.000 0.244 54 R C 2.022 178.331 176.300 0.015 0.000 1.142 54 R CA 1.786 57.928 56.100 0.070 0.000 0.953 54 R CB -0.227 30.096 30.300 0.038 0.000 0.860 54 R HN 0.164 nan 8.270 nan 0.000 0.438 55 I N 0.533 121.088 120.570 -0.026 0.000 2.163 55 I HA -0.251 3.918 4.170 -0.001 0.000 0.243 55 I C 2.395 178.466 176.117 -0.077 0.000 1.085 55 I CA 1.310 62.564 61.300 -0.076 0.000 1.347 55 I CB -0.702 37.239 38.000 -0.099 0.000 1.044 55 I HN 0.149 nan 8.210 nan 0.000 0.408 56 V N 0.978 120.830 119.914 -0.103 0.000 2.358 56 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 56 V C 2.581 178.675 176.094 0.001 0.000 1.047 56 V CA 1.926 64.154 62.300 -0.121 0.000 1.035 56 V CB -0.752 30.854 31.823 -0.361 0.000 0.658 56 V HN 0.405 nan 8.190 nan 0.000 0.452 57 K N 0.627 121.061 120.400 0.056 0.000 2.020 57 K HA -0.249 4.070 4.320 -0.001 0.000 0.212 57 K C 1.974 178.613 176.600 0.065 0.000 1.050 57 K CA 2.266 58.617 56.287 0.106 0.000 0.929 57 K CB -0.235 32.344 32.500 0.132 0.000 0.714 57 K HN 0.430 nan 8.250 nan 0.000 0.443 58 N N 1.120 119.834 118.700 0.024 0.000 2.244 58 N HA -0.122 4.617 4.740 -0.001 0.000 0.183 58 N C 1.206 176.705 175.510 -0.020 0.000 1.016 58 N CA 1.278 54.328 53.050 -0.000 0.000 0.866 58 N CB -0.430 38.041 38.487 -0.027 0.000 0.980 58 N HN 0.280 nan 8.380 nan 0.000 0.430 59 D N 0.896 121.272 120.400 -0.041 0.000 2.088 59 D HA -0.085 4.554 4.640 -0.001 0.000 0.191 59 D C 2.094 178.391 176.300 -0.007 0.000 0.992 59 D CA 0.796 54.763 54.000 -0.055 0.000 0.831 59 D CB -0.356 40.417 40.800 -0.044 0.000 0.973 59 D HN 0.213 nan 8.370 nan 0.000 0.447 60 I N 0.918 121.509 120.570 0.035 0.000 2.127 60 I HA -0.288 3.881 4.170 -0.001 0.000 0.241 60 I C 2.473 178.636 176.117 0.077 0.000 1.075 60 I CA 1.308 62.645 61.300 0.062 0.000 1.334 60 I CB -0.277 37.837 38.000 0.189 0.000 1.040 60 I HN -0.056 nan 8.210 nan 0.000 0.405 61 A N 0.819 123.691 122.820 0.087 0.000 1.902 61 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 61 A C 2.430 180.056 177.584 0.069 0.000 1.181 61 A CA 1.886 53.976 52.037 0.089 0.000 0.623 61 A CB -1.443 17.606 19.000 0.081 0.000 0.818 61 A HN 0.480 nan 8.150 nan 0.000 0.443 62 G N -0.314 108.508 108.800 0.038 0.000 2.422 62 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.218 62 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.218 62 G C 1.400 176.320 174.900 0.034 0.000 1.146 62 G CA 1.145 46.259 45.100 0.023 0.000 0.769 62 G HN 0.693 nan 8.290 nan 0.000 0.547 63 N N -0.071 118.647 118.700 0.029 0.000 2.300 63 N HA 0.095 4.834 4.740 -0.001 0.000 0.179 63 N C 2.095 177.637 175.510 0.054 0.000 1.016 63 N CA 0.208 53.281 53.050 0.039 0.000 0.876 63 N CB -0.023 38.485 38.487 0.036 0.000 0.979 63 N HN 0.266 nan 8.380 nan 0.000 0.432 64 I N 1.410 122.019 120.570 0.065 0.000 2.151 64 I HA -0.328 3.841 4.170 -0.001 0.000 0.243 64 I C 2.432 178.634 176.117 0.142 0.000 1.080 64 I CA 1.299 62.645 61.300 0.077 0.000 1.339 64 I CB -0.172 37.902 38.000 0.124 0.000 1.039 64 I HN 0.140 nan 8.210 nan 0.000 0.409 65 K N 1.202 121.709 120.400 0.179 0.000 2.057 65 K HA -0.200 4.119 4.320 -0.001 0.000 0.207 65 K C 2.133 178.835 176.600 0.170 0.000 1.049 65 K CA 1.446 57.866 56.287 0.221 0.000 0.931 65 K CB 0.041 32.620 32.500 0.132 0.000 0.714 65 K HN 0.178 nan 8.250 nan 0.000 0.440 66 K N 0.407 120.868 120.400 0.102 0.000 2.097 66 K HA -0.115 4.204 4.320 -0.001 0.000 0.206 66 K C 2.080 178.724 176.600 0.074 0.000 1.049 66 K CA 1.219 57.552 56.287 0.077 0.000 0.933 66 K CB -0.058 32.476 32.500 0.056 0.000 0.717 66 K HN 0.146 nan 8.250 nan 0.000 0.442 67 L N -0.446 120.807 121.223 0.050 0.000 2.056 67 L HA -0.180 4.160 4.340 -0.001 0.000 0.207 67 L C 2.125 178.996 176.870 0.001 0.000 1.078 67 L CA 1.291 56.133 54.840 0.002 0.000 0.749 67 L CB -0.418 41.616 42.059 -0.041 0.000 0.901 67 L HN 0.196 nan 8.230 nan 0.000 0.433 68 Y N -0.377 119.959 120.300 0.060 0.000 2.165 68 Y HA -0.315 4.234 4.550 -0.001 0.000 0.286 68 Y C 2.918 178.831 175.900 0.023 0.000 1.155 68 Y CA 1.482 59.608 58.100 0.044 0.000 1.164 68 Y CB -0.223 38.263 38.460 0.043 0.000 0.978 68 Y HN 0.090 nan 8.280 nan 0.000 0.513 69 R N 0.508 121.118 120.500 0.184 0.000 2.075 69 R HA -0.134 4.205 4.340 -0.001 0.000 0.232 69 R C 2.267 178.600 176.300 0.055 0.000 1.126 69 R CA 1.170 57.329 56.100 0.099 0.000 0.963 69 R CB -0.444 29.903 30.300 0.078 0.000 0.858 69 R HN 0.284 nan 8.270 nan 0.000 0.435 70 A N 0.418 123.266 122.820 0.047 0.000 2.121 70 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 70 A C 1.594 179.174 177.584 -0.005 0.000 1.154 70 A CA 1.463 53.512 52.037 0.020 0.000 0.679 70 A CB -0.385 18.631 19.000 0.026 0.000 0.795 70 A HN 0.443 nan 8.150 nan 0.000 0.458 71 N N -0.929 117.772 118.700 0.001 0.000 2.236 71 N HA 0.049 4.788 4.740 -0.001 0.000 0.196 71 N C 1.479 176.909 175.510 -0.133 0.000 1.114 71 N CA 0.182 53.210 53.050 -0.038 0.000 0.859 71 N CB -0.143 38.352 38.487 0.014 0.000 0.982 71 N HN 0.517 nan 8.380 nan 0.000 0.493 72 Q N -0.989 118.755 119.800 -0.093 0.000 2.181 72 Q HA -0.115 4.225 4.340 -0.001 0.000 0.205 72 Q C 1.162 176.943 176.000 -0.365 0.000 0.980 72 Q CA 1.900 57.630 55.803 -0.122 0.000 0.862 72 Q CB 0.099 28.823 28.738 -0.024 0.000 0.905 72 Q HN 0.565 nan 8.270 nan 0.000 0.429 73 T N -4.306 110.042 114.554 -0.343 0.000 3.018 73 T HA 0.106 4.455 4.350 -0.001 0.000 0.246 73 T C 1.837 176.291 174.700 -0.409 0.000 1.026 73 T CA 0.197 62.087 62.100 -0.349 0.000 1.081 73 T CB -0.156 68.653 68.868 -0.098 0.000 0.970 73 T HN -0.020 nan 8.240 nan 0.000 0.475 74 V N 1.390 121.128 119.914 -0.294 0.000 2.427 74 V HA -0.088 4.031 4.120 -0.001 0.000 0.248 74 V C 1.089 177.149 176.094 -0.057 0.000 1.051 74 V CA 1.350 63.575 62.300 -0.125 0.000 1.048 74 V CB -1.232 30.554 31.823 -0.062 0.000 0.666 74 V HN 0.706 nan 8.190 nan 0.000 0.456 75 H N -1.283 117.806 119.070 0.031 0.000 2.741 75 H HA -0.162 4.393 4.556 -0.001 0.000 0.305 75 H C 0.780 176.122 175.328 0.023 0.000 1.169 75 H CA 0.567 56.634 56.048 0.032 0.000 1.144 75 H CB -1.610 28.168 29.762 0.027 0.000 1.397 75 H HN 0.606 nan 8.280 nan 0.000 0.409 76 A N 0.503 123.369 122.820 0.077 0.000 2.483 76 A HA 0.136 4.455 4.320 -0.001 0.000 0.238 76 A C 1.482 179.094 177.584 0.047 0.000 1.070 76 A CA 0.563 52.627 52.037 0.046 0.000 0.770 76 A CB 0.433 19.440 19.000 0.011 0.000 1.008 76 A HN 0.593 nan 8.150 nan 0.000 0.497 77 E N 0.073 120.289 120.200 0.027 0.000 2.250 77 E HA -0.000 4.349 4.350 -0.001 0.000 0.192 77 E C 0.556 177.153 176.600 -0.004 0.000 0.986 77 E CA 1.120 57.532 56.400 0.020 0.000 0.849 77 E CB 0.199 29.907 29.700 0.013 0.000 0.797 77 E HN 0.859 nan 8.360 nan 0.000 0.482 78 T N -3.264 111.271 114.554 -0.031 0.000 2.916 78 T HA 0.323 4.672 4.350 -0.001 0.000 0.292 78 T C 1.136 175.772 174.700 -0.108 0.000 1.055 78 T CA -0.800 61.255 62.100 -0.076 0.000 1.009 78 T CB 1.256 70.062 68.868 -0.104 0.000 1.118 78 T HN -0.018 nan 8.240 nan 0.000 0.497 79 L N 0.379 121.500 121.223 -0.171 0.000 2.042 79 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 79 L C 2.928 179.676 176.870 -0.204 0.000 1.076 79 L CA 1.512 56.235 54.840 -0.195 0.000 0.749 79 L CB -0.649 41.224 42.059 -0.310 0.000 0.893 79 L HN 0.711 nan 8.230 nan 0.000 0.432 80 Q N -0.178 119.388 119.800 -0.390 0.000 2.084 80 Q HA -0.246 4.094 4.340 -0.001 0.000 0.202 80 Q C 2.096 177.996 176.000 -0.167 0.000 0.978 80 Q CA 1.660 57.115 55.803 -0.581 0.000 0.844 80 Q CB -0.233 28.017 28.738 -0.814 0.000 0.898 80 Q HN 0.433 nan 8.270 nan 0.000 0.426 81 E N -0.079 120.050 120.200 -0.120 0.000 2.110 81 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 81 E C 1.714 178.309 176.600 -0.009 0.000 0.988 81 E CA 0.894 57.270 56.400 -0.040 0.000 0.804 81 E CB -0.052 29.628 29.700 -0.034 0.000 0.745 81 E HN 0.276 nan 8.360 nan 0.000 0.458 82 L N 0.858 122.072 121.223 -0.016 0.000 2.056 82 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 82 L C 2.064 178.952 176.870 0.031 0.000 1.078 82 L CA 1.333 56.176 54.840 0.005 0.000 0.749 82 L CB -0.411 41.647 42.059 -0.002 0.000 0.901 82 L HN 0.194 nan 8.230 nan 0.000 0.433 83 I N -0.339 120.272 120.570 0.067 0.000 2.252 83 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 83 I C 2.561 178.719 176.117 0.068 0.000 1.102 83 I CA 1.185 62.541 61.300 0.093 0.000 1.385 83 I CB -1.009 37.124 38.000 0.222 0.000 1.064 83 I HN 0.216 nan 8.210 nan 0.000 0.414 84 I N 0.871 121.507 120.570 0.110 0.000 2.208 84 I HA -0.308 3.861 4.170 -0.001 0.000 0.245 84 I C 2.665 178.798 176.117 0.026 0.000 1.097 84 I CA 1.428 62.769 61.300 0.068 0.000 1.363 84 I CB -0.472 37.580 38.000 0.085 0.000 1.051 84 I HN 0.142 nan 8.210 nan 0.000 0.413 85 A N 0.389 123.223 122.820 0.023 0.000 1.908 85 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 85 A C 2.237 179.824 177.584 0.006 0.000 1.181 85 A CA 1.887 53.931 52.037 0.012 0.000 0.627 85 A CB -0.596 18.409 19.000 0.009 0.000 0.818 85 A HN 0.472 nan 8.150 nan 0.000 0.445 86 E N -1.237 118.966 120.200 0.006 0.000 2.107 86 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 86 E C 0.318 176.912 176.600 -0.011 0.000 0.982 86 E CA 0.390 56.790 56.400 -0.000 0.000 0.809 86 E CB -0.123 29.579 29.700 0.004 0.000 0.756 86 E HN 0.579 nan 8.360 nan 0.000 0.459 87 N N 0.851 119.539 118.700 -0.019 0.000 2.699 87 N HA -0.190 4.550 4.740 -0.001 0.000 0.256 87 N C -1.787 173.699 175.510 -0.040 0.000 0.993 87 N CA 1.004 54.033 53.050 -0.035 0.000 0.759 87 N CB -0.845 37.629 38.487 -0.023 0.000 0.906 87 N HN 0.082 nan 8.380 nan 0.000 0.541 88 S N -0.896 114.776 115.700 -0.047 0.000 2.543 88 S HA 0.535 5.004 4.470 -0.001 0.000 0.273 88 S C -2.229 172.342 174.600 -0.049 0.000 1.152 88 S CA -0.747 57.429 58.200 -0.041 0.000 0.910 88 S CB 1.588 64.776 63.200 -0.020 0.000 1.105 88 S HN 0.032 nan 8.310 nan 0.000 0.465 89 P HA 0.067 nan 4.420 nan 0.000 0.226 89 P C 0.096 177.394 177.300 -0.004 0.000 1.153 89 P CA 0.863 63.936 63.100 -0.045 0.000 0.777 89 P CB 0.041 31.715 31.700 -0.043 0.000 0.794 90 D N -0.243 120.159 120.400 0.003 0.000 2.340 90 D HA 0.103 4.742 4.640 -0.001 0.000 0.217 90 D C 1.280 177.596 176.300 0.027 0.000 1.081 90 D CA 0.099 54.113 54.000 0.023 0.000 0.842 90 D CB -0.000 40.810 40.800 0.017 0.000 0.934 90 D HN 0.099 nan 8.370 nan 0.000 0.511 91 G N 1.249 110.060 108.800 0.019 0.000 2.484 91 G HA2 0.083 4.043 3.960 -0.001 0.000 0.235 91 G HA3 0.083 4.043 3.960 -0.001 0.000 0.235 91 G C 1.135 176.060 174.900 0.042 0.000 1.282 91 G CA -0.476 44.638 45.100 0.023 0.000 0.857 91 G HN 0.080 nan 8.290 nan 0.000 0.571 92 L N 3.143 124.389 121.223 0.038 0.000 1.971 92 L HA -0.128 4.211 4.340 -0.001 0.000 0.215 92 L C 2.945 179.853 176.870 0.063 0.000 1.072 92 L CA 3.108 57.975 54.840 0.046 0.000 0.758 92 L CB -0.818 41.262 42.059 0.034 0.000 0.889 92 L HN 0.601 nan 8.230 nan 0.000 0.433 93 A N -1.879 120.975 122.820 0.056 0.000 1.933 93 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 93 A C 2.248 179.898 177.584 0.110 0.000 1.175 93 A CA 2.314 54.393 52.037 0.069 0.000 0.628 93 A CB -1.252 17.778 19.000 0.051 0.000 0.814 93 A HN 0.577 nan 8.150 nan 0.000 0.444 94 T N -0.450 114.165 114.554 0.101 0.000 2.708 94 T HA -0.110 4.239 4.350 -0.001 0.000 0.266 94 T C 1.872 176.688 174.700 0.193 0.000 1.037 94 T CA 1.651 63.831 62.100 0.133 0.000 1.146 94 T CB -0.377 68.510 68.868 0.032 0.000 0.865 94 T HN 0.162 nan 8.240 nan 0.000 0.435 95 V N 1.513 121.519 119.914 0.155 0.000 2.379 95 V HA -0.079 4.040 4.120 -0.001 0.000 0.245 95 V C 2.861 179.113 176.094 0.263 0.000 1.044 95 V CA 1.490 63.916 62.300 0.210 0.000 1.036 95 V CB -1.138 30.803 31.823 0.197 0.000 0.664 95 V HN 0.508 nan 8.190 nan 0.000 0.453 96 A N -0.103 122.826 122.820 0.181 0.000 1.902 96 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 96 A C 2.147 179.802 177.584 0.119 0.000 1.181 96 A CA 2.071 54.200 52.037 0.153 0.000 0.623 96 A CB -0.549 18.508 19.000 0.096 0.000 0.818 96 A HN 0.443 nan 8.150 nan 0.000 0.443 97 L N -0.835 120.452 121.223 0.106 0.000 2.156 97 L HA -0.026 4.313 4.340 -0.001 0.000 0.208 97 L C 2.174 178.909 176.870 -0.224 0.000 1.095 97 L CA 1.643 56.493 54.840 0.016 0.000 0.770 97 L CB -0.621 41.516 42.059 0.129 0.000 0.914 97 L HN 0.369 nan 8.230 nan 0.000 0.439 98 L N -1.113 120.020 121.223 -0.151 0.000 1.990 98 L HA -0.234 4.105 4.340 -0.001 0.000 0.213 98 L C 2.077 178.666 176.870 -0.468 0.000 1.072 98 L CA 2.222 56.798 54.840 -0.440 0.000 0.755 98 L CB -0.835 41.098 42.059 -0.210 0.000 0.889 98 L HN 0.359 nan 8.230 nan 0.000 0.432 99 W N -1.460 119.727 121.300 -0.187 0.000 2.436 99 W HA -0.061 4.598 4.660 -0.001 0.000 0.284 99 W C 2.300 178.679 176.519 -0.232 0.000 1.225 99 W CA 0.574 57.809 57.345 -0.184 0.000 1.271 99 W CB -0.272 29.116 29.460 -0.120 0.000 1.114 99 W HN 0.201 nan 8.180 nan 0.000 0.559 100 L N 1.419 122.604 121.223 -0.063 0.000 2.056 100 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 100 L C 2.474 179.079 176.870 -0.440 0.000 1.078 100 L CA 1.948 56.606 54.840 -0.304 0.000 0.749 100 L CB -1.067 40.851 42.059 -0.236 0.000 0.901 100 L HN -0.078 nan 8.230 nan 0.000 0.433 101 K N -0.448 119.760 120.400 -0.319 0.000 2.020 101 K HA -0.259 4.060 4.320 -0.001 0.000 0.212 101 K C 2.268 178.752 176.600 -0.194 0.000 1.050 101 K CA 2.029 58.157 56.287 -0.265 0.000 0.929 101 K CB -0.171 32.018 32.500 -0.517 0.000 0.714 101 K HN 0.293 nan 8.250 nan 0.000 0.443 102 R N -0.077 120.263 120.500 -0.266 0.000 2.091 102 R HA -0.119 4.221 4.340 -0.001 0.000 0.238 102 R C 2.462 178.734 176.300 -0.046 0.000 1.136 102 R CA 1.359 57.333 56.100 -0.211 0.000 0.959 102 R CB -0.427 29.669 30.300 -0.339 0.000 0.856 102 R HN 0.321 nan 8.270 nan 0.000 0.437 103 A N 0.769 123.579 122.820 -0.016 0.000 1.902 103 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 103 A C 1.783 179.569 177.584 0.336 0.000 1.181 103 A CA 1.239 53.351 52.037 0.125 0.000 0.623 103 A CB -0.488 18.548 19.000 0.061 0.000 0.818 103 A HN 0.185 nan 8.150 nan 0.000 0.443 104 F N 0.207 120.206 119.950 0.082 0.000 2.325 104 F HA -0.062 4.464 4.527 -0.001 0.000 0.299 104 F C 2.550 178.331 175.800 -0.032 0.000 1.090 104 F CA 0.811 58.837 58.000 0.044 0.000 1.392 104 F CB -1.142 37.896 39.000 0.063 0.000 1.053 104 F HN 0.376 nan 8.300 nan 0.000 0.521 105 Q N -0.835 119.057 119.800 0.155 0.000 2.124 105 Q HA -0.221 4.118 4.340 -0.001 0.000 0.202 105 Q C 2.187 178.214 176.000 0.045 0.000 0.977 105 Q CA 1.723 57.557 55.803 0.053 0.000 0.850 105 Q CB -0.559 28.192 28.738 0.022 0.000 0.901 105 Q HN 0.405 nan 8.270 nan 0.000 0.429 106 F N 1.421 121.352 119.950 -0.033 0.000 2.075 106 F HA -0.228 4.299 4.527 -0.001 0.000 0.297 106 F C 1.855 177.682 175.800 0.046 0.000 1.113 106 F CA 1.141 59.122 58.000 -0.032 0.000 1.218 106 F CB -0.203 38.742 39.000 -0.092 0.000 0.984 106 F HN -0.042 nan 8.300 nan 0.000 0.472 107 I N 1.053 121.533 120.570 -0.150 0.000 2.226 107 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 107 I C 2.753 178.746 176.117 -0.206 0.000 1.100 107 I CA 1.450 62.665 61.300 -0.142 0.000 1.374 107 I CB -2.129 35.957 38.000 0.143 0.000 1.057 107 I HN 0.308 nan 8.210 nan 0.000 0.413 108 A N -0.065 122.557 122.820 -0.331 0.000 1.902 108 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 108 A C 2.633 179.828 177.584 -0.648 0.000 1.181 108 A CA 2.234 53.851 52.037 -0.700 0.000 0.623 108 A CB -0.865 17.531 19.000 -1.006 0.000 0.818 108 A HN 0.411 nan 8.150 nan 0.000 0.443 109 S N -1.480 113.984 115.700 -0.394 0.000 2.368 109 S HA -0.139 4.330 4.470 -0.001 0.000 0.224 109 S C 1.767 176.276 174.600 -0.152 0.000 1.029 109 S CA 1.570 59.630 58.200 -0.233 0.000 0.988 109 S CB -0.535 62.621 63.200 -0.073 0.000 0.838 109 S HN 0.625 nan 8.310 nan 0.000 0.462 110 F N 2.369 122.111 119.950 -0.347 0.000 2.069 110 F HA -0.010 4.516 4.527 -0.001 0.000 0.298 110 F C 1.763 177.461 175.800 -0.171 0.000 1.113 110 F CA 1.556 59.394 58.000 -0.269 0.000 1.214 110 F CB -0.869 37.848 39.000 -0.472 0.000 0.978 110 F HN 0.202 nan 8.300 nan 0.000 0.474 111 L N 0.068 120.978 121.223 -0.521 0.000 2.093 111 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 111 L C 2.786 179.452 176.870 -0.339 0.000 1.085 111 L CA 1.459 55.995 54.840 -0.508 0.000 0.755 111 L CB -0.734 41.165 42.059 -0.266 0.000 0.904 111 L HN 0.154 nan 8.230 nan 0.000 0.435 112 R N 0.737 120.997 120.500 -0.399 0.000 2.083 112 R HA -0.193 4.146 4.340 -0.001 0.000 0.237 112 R C 2.449 178.705 176.300 -0.073 0.000 1.137 112 R CA 1.678 57.591 56.100 -0.313 0.000 0.951 112 R CB -0.101 29.973 30.300 -0.376 0.000 0.851 112 R HN 0.264 nan 8.270 nan 0.000 0.434 113 R N 0.128 120.585 120.500 -0.070 0.000 2.096 113 R HA -0.128 4.212 4.340 -0.001 0.000 0.235 113 R C 2.369 178.674 176.300 0.008 0.000 1.127 113 R CA 1.243 57.353 56.100 0.017 0.000 0.968 113 R CB -0.446 29.887 30.300 0.055 0.000 0.861 113 R HN 0.197 nan 8.270 nan 0.000 0.440 114 L N 0.806 121.976 121.223 -0.087 0.000 2.046 114 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 114 L C 2.141 179.059 176.870 0.079 0.000 1.077 114 L CA 1.590 56.389 54.840 -0.068 0.000 0.747 114 L CB -0.175 41.727 42.059 -0.262 0.000 0.896 114 L HN 0.117 nan 8.230 nan 0.000 0.432 115 V N -3.462 116.518 119.914 0.110 0.000 3.235 115 V HA 0.031 4.151 4.120 -0.001 0.000 0.259 115 V C 1.942 178.146 176.094 0.182 0.000 1.133 115 V CA 1.025 63.440 62.300 0.191 0.000 1.128 115 V CB -0.475 31.468 31.823 0.200 0.000 0.757 115 V HN 0.294 nan 8.190 nan 0.000 0.469 116 V N -0.444 119.575 119.914 0.175 0.000 3.431 116 V HA 0.317 4.436 4.120 -0.001 0.000 0.253 116 V C 1.060 177.224 176.094 0.116 0.000 1.184 116 V CA 1.003 63.404 62.300 0.167 0.000 1.104 116 V CB -0.396 31.562 31.823 0.225 0.000 0.799 116 V HN 0.751 nan 8.190 nan 0.000 0.462 117 T N -2.702 111.912 114.554 0.100 0.000 2.938 117 T HA 0.474 4.823 4.350 -0.001 0.000 0.285 117 T C -0.050 174.691 174.700 0.069 0.000 1.028 117 T CA -0.184 61.963 62.100 0.079 0.000 1.005 117 T CB 1.961 70.874 68.868 0.076 0.000 1.157 117 T HN 0.188 nan 8.240 nan 0.000 0.550 118 D N 0.215 120.649 120.400 0.056 0.000 2.388 118 D HA 0.199 4.838 4.640 -0.001 0.000 0.221 118 D C 0.134 176.457 176.300 0.038 0.000 1.133 118 D CA -0.128 53.899 54.000 0.045 0.000 0.831 118 D CB 0.367 41.191 40.800 0.040 0.000 0.962 118 D HN 0.495 nan 8.370 nan 0.000 0.502 119 K N 1.035 121.464 120.400 0.047 0.000 2.380 119 K HA 0.109 4.429 4.320 -0.001 0.000 0.267 119 K C 0.933 177.557 176.600 0.040 0.000 0.990 119 K CA -0.175 56.142 56.287 0.050 0.000 0.946 119 K CB 0.675 33.217 32.500 0.070 0.000 0.937 119 K HN -0.036 nan 8.250 nan 0.000 0.491 120 S N 1.615 117.339 115.700 0.039 0.000 2.573 120 S HA -0.035 4.435 4.470 -0.001 0.000 0.277 120 S C 1.201 175.831 174.600 0.050 0.000 1.346 120 S CA -0.551 57.665 58.200 0.027 0.000 1.034 120 S CB 0.495 63.711 63.200 0.026 0.000 0.879 120 S HN 0.687 nan 8.310 nan 0.000 0.528 121 L N 0.881 122.117 121.223 0.022 0.000 2.042 121 L HA -0.115 4.225 4.340 -0.001 0.000 0.210 121 L C 2.747 179.717 176.870 0.168 0.000 1.076 121 L CA 2.062 56.950 54.840 0.080 0.000 0.749 121 L CB -0.522 41.524 42.059 -0.020 0.000 0.893 121 L HN 1.022 nan 8.230 nan 0.000 0.432 122 E N -0.646 119.616 120.200 0.103 0.000 2.085 122 E HA -0.337 4.013 4.350 -0.001 0.000 0.194 122 E C 2.182 178.897 176.600 0.191 0.000 0.994 122 E CA 1.653 58.138 56.400 0.141 0.000 0.801 122 E CB -0.101 29.649 29.700 0.083 0.000 0.743 122 E HN 0.625 nan 8.360 nan 0.000 0.453 123 Q N -0.260 119.632 119.800 0.154 0.000 2.079 123 Q HA -0.172 4.167 4.340 -0.001 0.000 0.200 123 Q C 2.272 178.402 176.000 0.217 0.000 0.974 123 Q CA 1.743 57.645 55.803 0.165 0.000 0.840 123 Q CB -0.093 28.713 28.738 0.113 0.000 0.898 123 Q HN 0.405 nan 8.270 nan 0.000 0.430 124 C N -0.422 119.015 119.300 0.227 0.000 2.429 124 C HA -0.096 4.363 4.460 -0.001 0.000 0.277 124 C C 2.628 177.860 174.990 0.404 0.000 1.262 124 C CA 0.600 59.787 59.018 0.283 0.000 1.733 124 C CB -0.859 27.044 27.740 0.272 0.000 2.010 124 C HN 0.423 nan 8.230 nan 0.000 0.483 125 V N 0.496 120.651 119.914 0.400 0.000 2.343 125 V HA -0.211 3.908 4.120 -0.001 0.000 0.247 125 V C 2.511 178.898 176.094 0.489 0.000 1.051 125 V CA 2.515 64.996 62.300 0.302 0.000 1.036 125 V CB -1.080 30.843 31.823 0.168 0.000 0.654 125 V HN 0.597 nan 8.190 nan 0.000 0.451 126 T N -0.298 114.553 114.554 0.495 0.000 2.674 126 T HA -0.211 4.138 4.350 -0.001 0.000 0.265 126 T C 1.816 176.831 174.700 0.525 0.000 1.039 126 T CA 1.813 64.302 62.100 0.649 0.000 1.150 126 T CB -0.247 68.907 68.868 0.477 0.000 0.864 126 T HN 0.594 nan 8.240 nan 0.000 0.427 127 E N 0.964 121.379 120.200 0.359 0.000 2.110 127 E HA -0.058 4.291 4.350 -0.001 0.000 0.193 127 E C 2.557 179.315 176.600 0.264 0.000 0.988 127 E CA 0.921 57.484 56.400 0.272 0.000 0.804 127 E CB -0.218 29.603 29.700 0.201 0.000 0.745 127 E HN 0.467 nan 8.360 nan 0.000 0.458 128 A N 0.925 123.925 122.820 0.300 0.000 1.877 128 A HA -0.226 4.093 4.320 -0.001 0.000 0.216 128 A C 2.056 179.878 177.584 0.398 0.000 1.186 128 A CA 1.420 53.623 52.037 0.277 0.000 0.620 128 A CB -0.795 18.307 19.000 0.170 0.000 0.822 128 A HN 0.377 nan 8.150 nan 0.000 0.443 129 Y N 1.507 122.003 120.300 0.325 0.000 2.181 129 Y HA -0.224 4.325 4.550 -0.001 0.000 0.288 129 Y C 2.162 178.006 175.900 -0.094 0.000 1.146 129 Y CA 2.037 60.094 58.100 -0.071 0.000 1.164 129 Y CB -0.353 37.879 38.460 -0.380 0.000 0.982 129 Y HN 0.328 nan 8.280 nan 0.000 0.515 130 N N -0.351 118.405 118.700 0.092 0.000 2.223 130 N HA -0.172 4.567 4.740 -0.001 0.000 0.185 130 N C 1.867 177.332 175.510 -0.075 0.000 1.016 130 N CA 1.646 54.700 53.050 0.006 0.000 0.863 130 N CB -0.864 37.735 38.487 0.186 0.000 0.983 130 N HN 0.619 nan 8.380 nan 0.000 0.429 131 C N -1.333 117.962 119.300 -0.008 0.000 2.673 131 C HA 0.383 4.842 4.460 -0.001 0.000 0.274 131 C C 1.810 176.754 174.990 -0.078 0.000 1.276 131 C CA 0.313 59.329 59.018 -0.004 0.000 1.701 131 C CB -1.123 26.663 27.740 0.077 0.000 1.836 131 C HN 0.445 nan 8.230 nan 0.000 0.596 132 T N -1.194 113.252 114.554 -0.179 0.000 3.349 132 T HA 0.276 4.626 4.350 -0.001 0.000 0.169 132 T C 1.271 175.697 174.700 -0.458 0.000 0.938 132 T CA 0.097 62.057 62.100 -0.233 0.000 1.017 132 T CB -0.489 68.347 68.868 -0.053 0.000 1.476 132 T HN 0.256 nan 8.240 nan 0.000 0.327 133 L N 1.150 122.003 121.223 -0.615 0.000 2.313 133 L HA 0.306 4.646 4.340 -0.001 0.000 0.214 133 L C 3.069 179.250 176.870 -1.148 0.000 1.119 133 L CA 0.566 54.895 54.840 -0.852 0.000 0.809 133 L CB -0.423 41.107 42.059 -0.881 0.000 0.933 133 L HN 0.346 nan 8.230 nan 0.000 0.449 134 R N 1.052 120.690 120.500 -1.437 0.000 2.094 134 R HA -0.175 4.165 4.340 -0.001 0.000 0.239 134 R C -0.528 175.439 176.300 -0.556 0.000 1.137 134 R CA 2.071 57.417 56.100 -1.258 0.000 0.943 134 R CB -1.167 28.510 30.300 -1.039 0.000 0.850 134 R HN 0.221 nan 8.270 nan 0.000 0.433 135 P HA -0.058 nan 4.420 nan 0.000 0.223 135 P C 0.699 177.850 177.300 -0.248 0.000 1.151 135 P CA 1.059 63.989 63.100 -0.283 0.000 0.787 135 P CB -0.108 31.405 31.700 -0.311 0.000 0.788 136 C N -1.890 117.206 119.300 -0.340 0.000 2.500 136 C HA 0.070 4.529 4.460 -0.001 0.000 0.273 136 C C 1.388 176.438 174.990 0.099 0.000 1.428 136 C CA -0.005 58.901 59.018 -0.187 0.000 1.766 136 C CB -2.278 25.258 27.740 -0.340 0.000 1.817 136 C HN 0.303 nan 8.230 nan 0.000 0.543 137 H N 0.626 119.672 119.070 -0.041 0.000 2.458 137 H HA 0.335 4.891 4.556 -0.001 0.000 0.330 137 H C 0.614 175.936 175.328 -0.009 0.000 1.111 137 H CA -0.431 55.609 56.048 -0.013 0.000 1.245 137 H CB 1.181 30.918 29.762 -0.041 0.000 1.456 137 H HN 0.278 nan 8.280 nan 0.000 0.488 138 S N 1.803 117.575 115.700 0.119 0.000 2.580 138 S HA 0.069 4.538 4.470 -0.001 0.000 0.266 138 S C 1.617 176.262 174.600 0.074 0.000 1.354 138 S CA -0.299 57.940 58.200 0.066 0.000 1.008 138 S CB 1.141 64.358 63.200 0.028 0.000 0.898 138 S HN 0.804 nan 8.310 nan 0.000 0.555 139 A N 1.031 123.892 122.820 0.069 0.000 1.948 139 A HA -0.063 4.257 4.320 -0.001 0.000 0.220 139 A C 2.233 179.867 177.584 0.084 0.000 1.177 139 A CA 1.781 53.872 52.037 0.090 0.000 0.636 139 A CB -1.258 17.788 19.000 0.076 0.000 0.815 139 A HN 1.119 nan 8.150 nan 0.000 0.449 140 V N -0.051 119.889 119.914 0.044 0.000 2.453 140 V HA -0.131 3.988 4.120 -0.001 0.000 0.247 140 V C 2.101 178.196 176.094 0.002 0.000 1.048 140 V CA 1.709 64.025 62.300 0.027 0.000 1.049 140 V CB -0.408 31.418 31.823 0.005 0.000 0.672 140 V HN 0.501 nan 8.190 nan 0.000 0.457 141 I N -0.078 120.469 120.570 -0.037 0.000 2.439 141 I HA -0.163 4.006 4.170 -0.001 0.000 0.251 141 I C 2.511 178.579 176.117 -0.083 0.000 1.139 141 I CA 1.324 62.540 61.300 -0.140 0.000 1.438 141 I CB -1.375 36.440 38.000 -0.308 0.000 1.085 141 I HN 0.454 nan 8.210 nan 0.000 0.427 142 Q N 0.748 120.584 119.800 0.060 0.000 2.096 142 Q HA -0.222 4.118 4.340 -0.001 0.000 0.204 142 Q C 2.167 178.238 176.000 0.119 0.000 0.982 142 Q CA 1.528 57.413 55.803 0.135 0.000 0.850 142 Q CB -0.116 28.789 28.738 0.277 0.000 0.901 142 Q HN 0.471 nan 8.270 nan 0.000 0.422 143 K N -0.034 120.477 120.400 0.184 0.000 2.097 143 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 143 K C 2.072 178.743 176.600 0.118 0.000 1.049 143 K CA 1.186 57.608 56.287 0.224 0.000 0.933 143 K CB -0.034 32.557 32.500 0.152 0.000 0.717 143 K HN 0.012 nan 8.250 nan 0.000 0.442 144 V N 0.973 120.903 119.914 0.027 0.000 2.343 144 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 144 V C 1.935 177.986 176.094 -0.071 0.000 1.051 144 V CA 1.734 64.019 62.300 -0.026 0.000 1.036 144 V CB -0.502 31.280 31.823 -0.069 0.000 0.654 144 V HN 0.236 nan 8.190 nan 0.000 0.451 145 F N -0.153 119.618 119.950 -0.298 0.000 2.102 145 F HA -0.188 4.338 4.527 -0.001 0.000 0.298 145 F C 2.066 177.617 175.800 -0.416 0.000 1.105 145 F CA 1.549 59.246 58.000 -0.505 0.000 1.239 145 F CB -0.405 38.035 39.000 -0.934 0.000 0.991 145 F HN 0.159 nan 8.300 nan 0.000 0.474 146 W N 0.336 121.599 121.300 -0.063 0.000 2.350 146 W HA -0.073 4.586 4.660 -0.001 0.000 0.289 146 W C 2.648 179.081 176.519 -0.143 0.000 1.215 146 W CA 0.805 58.092 57.345 -0.098 0.000 1.236 146 W CB -1.134 28.352 29.460 0.044 0.000 1.130 146 W HN 0.133 nan 8.180 nan 0.000 0.541 147 G N 0.428 109.280 108.800 0.087 0.000 2.422 147 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.218 147 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.218 147 G C 1.708 176.583 174.900 -0.042 0.000 1.146 147 G CA 1.140 46.256 45.100 0.026 0.000 0.769 147 G HN 0.402 nan 8.290 nan 0.000 0.547 148 G N 0.126 108.833 108.800 -0.156 0.000 2.421 148 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.217 148 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.217 148 G C 1.683 176.526 174.900 -0.095 0.000 1.143 148 G CA 0.944 45.958 45.100 -0.144 0.000 0.784 148 G HN 0.309 nan 8.290 nan 0.000 0.541 149 V N 0.504 120.272 119.914 -0.245 0.000 2.515 149 V HA -0.106 4.014 4.120 -0.001 0.000 0.250 149 V C 2.715 178.847 176.094 0.064 0.000 1.058 149 V CA 1.842 64.123 62.300 -0.032 0.000 1.064 149 V CB -0.276 31.549 31.823 0.003 0.000 0.675 149 V HN 0.218 nan 8.190 nan 0.000 0.461 150 K N 0.118 120.540 120.400 0.036 0.000 2.281 150 K HA -0.041 4.278 4.320 -0.001 0.000 0.203 150 K C 1.440 178.027 176.600 -0.023 0.000 1.046 150 K CA 1.072 57.369 56.287 0.015 0.000 0.938 150 K CB -0.260 32.249 32.500 0.016 0.000 0.737 150 K HN 0.410 nan 8.250 nan 0.000 0.458 151 L N 0.245 121.452 121.223 -0.027 0.000 2.653 151 L HA 0.249 4.589 4.340 -0.001 0.000 0.232 151 L C 0.250 176.963 176.870 -0.262 0.000 1.169 151 L CA -0.704 54.086 54.840 -0.085 0.000 0.951 151 L CB -0.218 41.819 42.059 -0.038 0.000 1.181 151 L HN -0.006 nan 8.230 nan 0.000 0.460 152 A N 1.929 124.579 122.820 -0.282 0.000 2.520 152 A HA 0.340 4.659 4.320 -0.001 0.000 0.245 152 A C -1.832 175.444 177.584 -0.515 0.000 1.072 152 A CA -0.757 50.892 52.037 -0.647 0.000 0.761 152 A CB -0.444 18.401 19.000 -0.259 0.000 1.004 152 A HN 0.048 nan 8.150 nan 0.000 0.499 153 P HA 0.230 nan 4.420 nan 0.000 0.277 153 P C 0.155 177.322 177.300 -0.221 0.000 1.271 153 P CA -0.296 62.609 63.100 -0.325 0.000 0.795 153 P CB 0.600 32.140 31.700 -0.267 0.000 1.101 154 S N -0.306 115.312 115.700 -0.136 0.000 2.589 154 S HA 0.081 4.550 4.470 -0.001 0.000 0.265 154 S C 1.460 175.990 174.600 -0.115 0.000 1.342 154 S CA -0.409 57.726 58.200 -0.108 0.000 1.005 154 S CB 0.562 63.712 63.200 -0.082 0.000 0.909 154 S HN 0.585 nan 8.310 nan 0.000 0.555 155 R N 0.723 121.124 120.500 -0.165 0.000 2.103 155 R HA -0.185 4.155 4.340 -0.001 0.000 0.242 155 R C 1.649 177.717 176.300 -0.387 0.000 1.142 155 R CA 2.167 58.067 56.100 -0.333 0.000 0.960 155 R CB -0.500 29.570 30.300 -0.383 0.000 0.858 155 R HN 0.808 nan 8.270 nan 0.000 0.439 156 E N -0.089 119.986 120.200 -0.209 0.000 2.072 156 E HA -0.127 4.223 4.350 -0.001 0.000 0.190 156 E C 2.001 178.591 176.600 -0.016 0.000 0.982 156 E CA 1.130 57.474 56.400 -0.094 0.000 0.803 156 E CB -0.207 29.476 29.700 -0.030 0.000 0.755 156 E HN 0.300 nan 8.360 nan 0.000 0.453 157 R N -0.381 120.104 120.500 -0.026 0.000 2.081 157 R HA -0.149 4.191 4.340 -0.001 0.000 0.235 157 R C 2.144 178.456 176.300 0.021 0.000 1.131 157 R CA 1.275 57.368 56.100 -0.011 0.000 0.960 157 R CB -0.369 29.908 30.300 -0.038 0.000 0.856 157 R HN 0.244 nan 8.270 nan 0.000 0.436 158 F N 0.395 120.276 119.950 -0.115 0.000 2.102 158 F HA -0.247 4.279 4.527 -0.002 0.000 0.298 158 F C 1.604 177.432 175.800 0.046 0.000 1.105 158 F CA 1.387 59.350 58.000 -0.061 0.000 1.239 158 F CB -0.420 38.538 39.000 -0.070 0.000 0.991 158 F HN 0.010 nan 8.300 nan 0.000 0.474 159 Y N 0.859 121.146 120.300 -0.023 0.000 2.128 159 Y HA -0.168 4.381 4.550 -0.001 0.000 0.284 159 Y C 2.677 178.459 175.900 -0.197 0.000 1.154 159 Y CA 1.485 59.496 58.100 -0.149 0.000 1.149 159 Y CB -1.283 37.174 38.460 -0.005 0.000 0.976 159 Y HN 0.077 nan 8.280 nan 0.000 0.505 160 R N 0.165 120.701 120.500 0.060 0.000 2.237 160 R HA -0.102 4.237 4.340 -0.001 0.000 0.219 160 R C 2.025 178.275 176.300 -0.083 0.000 1.080 160 R CA 0.709 56.808 56.100 -0.001 0.000 0.995 160 R CB -0.091 30.218 30.300 0.014 0.000 0.875 160 R HN 0.341 nan 8.270 nan 0.000 0.462 161 K N 0.410 120.722 120.400 -0.148 0.000 2.217 161 K HA -0.046 4.273 4.320 -0.001 0.000 0.202 161 K C 1.927 178.374 176.600 -0.256 0.000 1.051 161 K CA 0.810 56.987 56.287 -0.184 0.000 0.952 161 K CB 0.110 32.497 32.500 -0.188 0.000 0.736 161 K HN 0.197 nan 8.250 nan 0.000 0.453 162 L N -0.796 120.194 121.223 -0.388 0.000 2.102 162 L HA -0.014 4.326 4.340 -0.001 0.000 0.202 162 L C 1.188 177.898 176.870 -0.266 0.000 1.076 162 L CA 0.739 55.240 54.840 -0.565 0.000 0.761 162 L CB -0.001 41.409 42.059 -1.081 0.000 0.921 162 L HN 0.239 nan 8.230 nan 0.000 0.444 163 H N -1.406 117.518 119.070 -0.243 0.000 3.029 163 H HA 0.177 4.733 4.556 -0.001 0.000 0.358 163 H C -2.275 173.012 175.328 -0.068 0.000 1.129 163 H CA -1.393 54.596 56.048 -0.099 0.000 1.230 163 H CB 2.535 32.273 29.762 -0.040 0.000 1.827 163 H HN -0.264 nan 8.280 nan 0.000 0.530 164 P HA -0.103 nan 4.420 nan 0.000 0.221 164 P C 0.203 177.597 177.300 0.157 0.000 1.145 164 P CA 1.026 64.148 63.100 0.036 0.000 0.795 164 P CB 0.301 31.972 31.700 -0.048 0.000 0.775 165 D N -0.325 120.292 120.400 0.363 0.000 2.313 165 D HA 0.070 4.709 4.640 -0.001 0.000 0.239 165 D C 1.316 177.663 176.300 0.078 0.000 1.142 165 D CA -0.217 53.886 54.000 0.172 0.000 0.847 165 D CB 0.762 41.630 40.800 0.114 0.000 1.082 165 D HN -0.067 nan 8.370 nan 0.000 0.480 166 L N 3.680 124.943 121.223 0.067 0.000 2.079 166 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 166 L C 1.875 178.726 176.870 -0.031 0.000 1.081 166 L CA 1.082 55.965 54.840 0.072 0.000 0.752 166 L CB -0.317 41.827 42.059 0.141 0.000 0.896 166 L HN 0.447 nan 8.230 nan 0.000 0.433 167 N N 0.052 118.735 118.700 -0.028 0.000 2.142 167 N HA -0.121 4.618 4.740 -0.001 0.000 0.186 167 N C 1.911 177.355 175.510 -0.110 0.000 1.023 167 N CA 0.958 53.974 53.050 -0.057 0.000 0.852 167 N CB -0.027 38.442 38.487 -0.031 0.000 0.998 167 N HN 0.244 nan 8.380 nan 0.000 0.424 168 I N 0.910 121.384 120.570 -0.159 0.000 2.252 168 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 168 I C 2.419 178.428 176.117 -0.180 0.000 1.102 168 I CA 0.627 61.784 61.300 -0.238 0.000 1.385 168 I CB -0.303 37.355 38.000 -0.569 0.000 1.064 168 I HN 0.169 nan 8.210 nan 0.000 0.414 169 A N 0.851 123.557 122.820 -0.189 0.000 1.877 169 A HA -0.269 4.051 4.320 -0.001 0.000 0.216 169 A C 2.399 179.797 177.584 -0.309 0.000 1.186 169 A CA 2.004 53.913 52.037 -0.214 0.000 0.620 169 A CB -0.523 18.307 19.000 -0.282 0.000 0.822 169 A HN 0.356 nan 8.150 nan 0.000 0.443 170 K N -0.394 119.733 120.400 -0.454 0.000 2.025 170 K HA -0.051 4.268 4.320 -0.001 0.000 0.207 170 K C 2.172 178.705 176.600 -0.111 0.000 1.049 170 K CA 1.220 57.256 56.287 -0.418 0.000 0.933 170 K CB -0.354 31.942 32.500 -0.341 0.000 0.714 170 K HN 0.335 nan 8.250 nan 0.000 0.438 171 A N 1.612 124.390 122.820 -0.069 0.000 1.902 171 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 171 A C 1.921 179.540 177.584 0.058 0.000 1.181 171 A CA 1.490 53.527 52.037 -0.000 0.000 0.623 171 A CB -0.320 18.668 19.000 -0.021 0.000 0.818 171 A HN 0.201 nan 8.150 nan 0.000 0.443 172 K N -0.380 120.068 120.400 0.081 0.000 2.155 172 K HA 0.089 4.408 4.320 -0.001 0.000 0.203 172 K C 1.788 178.549 176.600 0.267 0.000 1.052 172 K CA 0.810 57.187 56.287 0.150 0.000 0.948 172 K CB -0.447 32.165 32.500 0.186 0.000 0.728 172 K HN 0.604 nan 8.250 nan 0.000 0.448 173 I N 1.234 122.001 120.570 0.328 0.000 2.226 173 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 173 I C 2.044 178.333 176.117 0.287 0.000 1.100 173 I CA 1.395 62.919 61.300 0.373 0.000 1.374 173 I CB -0.147 37.988 38.000 0.225 0.000 1.057 173 I HN 0.220 nan 8.210 nan 0.000 0.413 174 E N 0.522 120.867 120.200 0.242 0.000 2.072 174 E HA -0.225 4.124 4.350 -0.001 0.000 0.191 174 E C 2.084 178.867 176.600 0.306 0.000 0.985 174 E CA 1.136 57.749 56.400 0.354 0.000 0.801 174 E CB -0.064 29.802 29.700 0.276 0.000 0.750 174 E HN 0.492 nan 8.360 nan 0.000 0.452 175 E N 0.240 120.561 120.200 0.202 0.000 2.077 175 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 175 E C 1.893 178.605 176.600 0.187 0.000 0.989 175 E CA 0.931 57.428 56.400 0.161 0.000 0.800 175 E CB -0.197 29.567 29.700 0.107 0.000 0.746 175 E HN 0.197 nan 8.360 nan 0.000 0.452 176 F N 1.660 121.626 119.950 0.028 0.000 2.102 176 F HA -0.171 4.356 4.527 -0.001 0.000 0.298 176 F C 1.844 177.612 175.800 -0.053 0.000 1.105 176 F CA 1.304 59.274 58.000 -0.051 0.000 1.239 176 F CB -0.394 38.535 39.000 -0.117 0.000 0.991 176 F HN -0.090 nan 8.300 nan 0.000 0.474 177 L N -0.067 120.948 121.223 -0.347 0.000 2.079 177 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 177 L C 2.555 179.431 176.870 0.010 0.000 1.081 177 L CA 1.354 55.932 54.840 -0.436 0.000 0.752 177 L CB -0.679 41.111 42.059 -0.449 0.000 0.896 177 L HN 0.205 nan 8.230 nan 0.000 0.433 178 I N -0.574 120.130 120.570 0.222 0.000 2.226 178 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 178 I C 2.465 178.665 176.117 0.138 0.000 1.100 178 I CA 1.092 62.539 61.300 0.245 0.000 1.374 178 I CB -0.245 37.867 38.000 0.187 0.000 1.057 178 I HN 0.257 nan 8.210 nan 0.000 0.413 179 E N 0.377 120.632 120.200 0.092 0.000 2.216 179 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 179 E C 2.059 178.729 176.600 0.116 0.000 0.988 179 E CA 0.759 57.250 56.400 0.153 0.000 0.834 179 E CB -0.261 29.592 29.700 0.255 0.000 0.772 179 E HN 0.340 nan 8.360 nan 0.000 0.479 180 L N 1.197 122.280 121.223 -0.233 0.000 2.201 180 L HA -0.125 4.215 4.340 -0.001 0.000 0.212 180 L C 2.365 179.166 176.870 -0.115 0.000 1.105 180 L CA 1.575 56.107 54.840 -0.514 0.000 0.775 180 L CB -0.496 40.877 42.059 -1.143 0.000 0.913 180 L HN 0.173 nan 8.230 nan 0.000 0.440 181 H N -0.286 118.741 119.070 -0.071 0.000 2.267 181 H HA -0.174 4.382 4.556 -0.001 0.000 0.297 181 H C 1.498 176.807 175.328 -0.033 0.000 1.080 181 H CA 2.278 58.267 56.048 -0.097 0.000 1.278 181 H CB 0.075 29.719 29.762 -0.196 0.000 1.365 181 H HN 0.367 nan 8.280 nan 0.000 0.489 182 D N 0.327 120.835 120.400 0.181 0.000 2.097 182 D HA -0.093 4.546 4.640 -0.001 0.000 0.197 182 D C -0.626 175.732 176.300 0.096 0.000 0.984 182 D CA 1.157 55.238 54.000 0.136 0.000 0.826 182 D CB -1.569 39.342 40.800 0.185 0.000 0.973 182 D HN 0.441 nan 8.370 nan 0.000 0.460 183 P HA -0.116 nan 4.420 nan 0.000 0.215 183 P C 1.827 179.249 177.300 0.202 0.000 1.153 183 P CA 0.704 63.952 63.100 0.247 0.000 0.853 183 P CB 0.016 32.009 31.700 0.489 0.000 0.788 184 L N -0.248 121.074 121.223 0.165 0.000 2.017 184 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 184 L C 2.314 179.202 176.870 0.031 0.000 1.073 184 L CA 1.910 56.828 54.840 0.131 0.000 0.745 184 L CB -1.356 40.755 42.059 0.085 0.000 0.894 184 L HN -0.039 nan 8.230 nan 0.000 0.432 185 C N -1.622 117.624 119.300 -0.090 0.000 2.435 185 C HA -0.133 4.326 4.460 -0.001 0.000 0.279 185 C C 3.138 178.139 174.990 0.017 0.000 1.321 185 C CA 0.665 59.621 59.018 -0.103 0.000 1.752 185 C CB -1.599 25.959 27.740 -0.304 0.000 1.959 185 C HN 0.841 nan 8.230 nan 0.000 0.500 186 C N 0.790 120.113 119.300 0.038 0.000 2.432 186 C HA -0.072 4.388 4.460 -0.001 0.000 0.277 186 C C 2.514 177.580 174.990 0.127 0.000 1.249 186 C CA 1.179 60.243 59.018 0.077 0.000 1.725 186 C CB -1.356 26.417 27.740 0.054 0.000 2.028 186 C HN 0.613 nan 8.230 nan 0.000 0.477 187 I N 0.528 121.163 120.570 0.108 0.000 2.226 187 I HA -0.154 4.016 4.170 -0.001 0.000 0.245 187 I C 2.536 178.776 176.117 0.205 0.000 1.100 187 I CA 1.418 62.822 61.300 0.174 0.000 1.374 187 I CB -0.506 37.517 38.000 0.040 0.000 1.057 187 I HN 0.200 nan 8.210 nan 0.000 0.413 188 V N 0.549 120.507 119.914 0.073 0.000 2.287 188 V HA -0.342 3.777 4.120 -0.001 0.000 0.248 188 V C 2.447 178.606 176.094 0.107 0.000 1.053 188 V CA 2.043 64.345 62.300 0.004 0.000 1.027 188 V CB -0.725 31.121 31.823 0.039 0.000 0.646 188 V HN 0.487 nan 8.190 nan 0.000 0.447 189 Q N -1.317 118.617 119.800 0.224 0.000 2.119 189 Q HA -0.191 4.148 4.340 -0.001 0.000 0.201 189 Q C 2.119 178.296 176.000 0.295 0.000 0.972 189 Q CA 1.871 57.858 55.803 0.307 0.000 0.847 189 Q CB -0.303 28.570 28.738 0.224 0.000 0.903 189 Q HN 0.659 nan 8.270 nan 0.000 0.433 190 F N 0.350 120.375 119.950 0.124 0.000 2.126 190 F HA -0.221 4.305 4.527 -0.001 0.000 0.299 190 F C 1.528 177.340 175.800 0.021 0.000 1.096 190 F CA 1.243 59.289 58.000 0.076 0.000 1.255 190 F CB -0.206 38.841 39.000 0.078 0.000 0.997 190 F HN -0.031 nan 8.300 nan 0.000 0.479 191 F N -0.660 119.165 119.950 -0.209 0.000 2.216 191 F HA -0.147 4.379 4.527 -0.002 0.000 0.300 191 F C 2.038 177.636 175.800 -0.337 0.000 1.085 191 F CA 1.251 59.018 58.000 -0.388 0.000 1.326 191 F CB -0.974 37.799 39.000 -0.379 0.000 1.027 191 F HN -0.058 nan 8.300 nan 0.000 0.497 192 F N -0.209 119.773 119.950 0.054 0.000 2.163 192 F HA -0.175 4.351 4.527 -0.002 0.000 0.297 192 F C 2.588 178.341 175.800 -0.079 0.000 1.094 192 F CA 1.272 59.274 58.000 0.004 0.000 1.290 192 F CB -1.235 37.787 39.000 0.038 0.000 1.017 192 F HN -0.060 nan 8.300 nan 0.000 0.483 193 Q N 0.764 120.611 119.800 0.080 0.000 2.135 193 Q HA -0.150 4.189 4.340 -0.001 0.000 0.204 193 Q C 1.794 177.707 176.000 -0.146 0.000 0.981 193 Q CA 1.637 57.428 55.803 -0.019 0.000 0.856 193 Q CB -0.118 28.619 28.738 -0.001 0.000 0.902 193 Q HN 0.150 nan 8.270 nan 0.000 0.425 194 R N 0.572 120.866 120.500 -0.344 0.000 2.310 194 R HA 0.062 4.401 4.340 -0.001 0.000 0.202 194 R C -0.276 175.868 176.300 -0.258 0.000 0.933 194 R CA 0.639 56.499 56.100 -0.399 0.000 1.054 194 R CB -0.043 29.816 30.300 -0.734 0.000 0.985 194 R HN 0.433 nan 8.270 nan 0.000 0.489 195 E N 0.473 120.589 120.200 -0.138 0.000 2.389 195 E HA -0.198 4.151 4.350 -0.001 0.000 0.243 195 E C 0.209 176.762 176.600 -0.079 0.000 1.154 195 E CA 0.261 56.634 56.400 -0.044 0.000 0.723 195 E CB -1.622 28.058 29.700 -0.034 0.000 1.261 195 E HN 0.331 nan 8.360 nan 0.000 0.390 196 L N -0.429 120.708 121.223 -0.143 0.000 2.638 196 L HA 0.176 4.516 4.340 -0.001 0.000 0.232 196 L C 0.795 177.649 176.870 -0.026 0.000 1.099 196 L CA 0.105 54.864 54.840 -0.135 0.000 0.883 196 L CB 0.404 42.254 42.059 -0.349 0.000 1.136 196 L HN 0.023 nan 8.230 nan 0.000 0.492 197 E N 1.046 121.234 120.200 -0.020 0.000 2.155 197 E HA 0.131 4.480 4.350 -0.001 0.000 0.264 197 E C -0.509 176.180 176.600 0.149 0.000 0.886 197 E CA -0.362 55.996 56.400 -0.070 0.000 0.752 197 E CB 0.927 30.426 29.700 -0.334 0.000 1.133 197 E HN 0.157 nan 8.360 nan 0.000 0.414 198 D N 2.785 123.192 120.400 0.011 0.000 2.503 198 D HA 0.067 4.706 4.640 -0.001 0.000 0.218 198 D C 0.545 176.721 176.300 -0.206 0.000 1.183 198 D CA 0.189 54.263 54.000 0.124 0.000 0.827 198 D CB 0.362 41.202 40.800 0.065 0.000 1.034 198 D HN 0.492 nan 8.370 nan 0.000 0.510 199 Q N -0.682 118.686 119.800 -0.721 0.000 2.506 199 Q HA 0.213 4.553 4.340 -0.001 0.000 0.239 199 Q C -0.023 175.150 176.000 -1.378 0.000 0.782 199 Q CA 0.089 55.346 55.803 -0.910 0.000 0.972 199 Q CB 1.480 29.902 28.738 -0.526 0.000 1.304 199 Q HN 0.232 nan 8.270 nan 0.000 0.534 200 C N 1.094 119.762 119.300 -1.054 0.000 2.239 200 C HA 0.375 4.835 4.460 -0.001 0.000 0.325 200 C C 0.353 175.095 174.990 -0.414 0.000 1.231 200 C CA -0.532 58.036 59.018 -0.749 0.000 1.652 200 C CB -0.806 26.623 27.740 -0.518 0.000 2.284 200 C HN 0.706 nan 8.230 nan 0.000 0.499 201 W N 4.750 126.056 121.300 0.010 0.000 2.872 201 W HA 0.371 5.031 4.660 -0.001 0.000 0.266 201 W C 1.591 178.154 176.519 0.073 0.000 1.276 201 W CA 0.164 57.569 57.345 0.100 0.000 1.471 201 W CB -0.231 29.277 29.460 0.079 0.000 1.071 201 W HN 1.203 nan 8.180 nan 0.000 0.619 202 G N 1.515 110.418 108.800 0.172 0.000 2.693 202 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.226 202 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.226 202 G C -1.019 173.973 174.900 0.152 0.000 1.354 202 G CA -0.186 44.988 45.100 0.124 0.000 0.873 202 G HN 0.098 nan 8.290 nan 0.000 0.562 203 D N 0.336 120.818 120.400 0.136 0.000 2.347 203 D HA 0.284 4.923 4.640 -0.001 0.000 0.235 203 D C 1.362 177.763 176.300 0.168 0.000 1.149 203 D CA -0.183 53.900 54.000 0.137 0.000 0.850 203 D CB 1.111 41.971 40.800 0.100 0.000 1.061 203 D HN 0.466 nan 8.370 nan 0.000 0.487 204 E N 3.141 123.429 120.200 0.146 0.000 2.110 204 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 204 E C 1.487 178.171 176.600 0.140 0.000 0.988 204 E CA 0.856 57.333 56.400 0.129 0.000 0.804 204 E CB 0.317 30.076 29.700 0.097 0.000 0.745 204 E HN 0.401 nan 8.360 nan 0.000 0.458 205 V N 0.660 120.670 119.914 0.159 0.000 2.261 205 V HA -0.258 3.862 4.120 -0.001 0.000 0.246 205 V C 2.339 178.585 176.094 0.253 0.000 1.047 205 V CA 2.040 64.453 62.300 0.187 0.000 1.015 205 V CB -0.875 31.064 31.823 0.192 0.000 0.642 205 V HN 0.331 nan 8.190 nan 0.000 0.446 206 Y N 1.191 121.557 120.300 0.111 0.000 2.224 206 Y HA -0.240 4.310 4.550 -0.000 0.000 0.289 206 Y C 2.433 178.456 175.900 0.205 0.000 1.146 206 Y CA 1.815 59.963 58.100 0.081 0.000 1.182 206 Y CB -0.235 38.154 38.460 -0.118 0.000 0.983 206 Y HN 0.338 nan 8.280 nan 0.000 0.524 207 Q N 0.647 120.522 119.800 0.126 0.000 2.415 207 Q HA 0.032 4.371 4.340 -0.001 0.000 0.206 207 Q C 0.335 176.390 176.000 0.091 0.000 0.946 207 Q CA -0.076 55.741 55.803 0.023 0.000 0.951 207 Q CB 0.067 28.857 28.738 0.086 0.000 1.026 207 Q HN 0.373 nan 8.270 nan 0.000 0.510 208 R N 0.689 121.276 120.500 0.144 0.000 2.827 208 R HA -0.030 4.310 4.340 -0.001 0.000 0.269 208 R C 1.316 177.719 176.300 0.173 0.000 1.048 208 R CA 0.207 56.382 56.100 0.125 0.000 1.173 208 R CB 0.359 30.717 30.300 0.098 0.000 1.070 208 R HN 0.025 nan 8.270 nan 0.000 0.498 209 K N 1.060 121.524 120.400 0.107 0.000 2.057 209 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 209 K C 0.063 176.715 176.600 0.087 0.000 1.049 209 K CA 1.592 57.951 56.287 0.119 0.000 0.931 209 K CB -0.084 32.451 32.500 0.059 0.000 0.714 209 K HN 0.528 nan 8.250 nan 0.000 0.440 210 D N -0.601 119.780 120.400 -0.031 0.000 2.350 210 D HA -0.001 4.638 4.640 -0.001 0.000 0.249 210 D C 0.690 176.745 176.300 -0.408 0.000 1.119 210 D CA -0.026 53.892 54.000 -0.137 0.000 0.886 210 D CB 1.440 42.177 40.800 -0.106 0.000 1.195 210 D HN 0.211 nan 8.370 nan 0.000 0.437 211 S N 1.238 116.654 115.700 -0.474 0.000 2.515 211 S HA -0.060 4.409 4.470 -0.001 0.000 0.231 211 S C 1.195 175.626 174.600 -0.282 0.000 0.987 211 S CA 0.190 57.953 58.200 -0.730 0.000 0.936 211 S CB 0.198 63.224 63.200 -0.290 0.000 0.766 211 S HN 0.281 nan 8.310 nan 0.000 0.528 212 S N 0.839 116.363 115.700 -0.293 0.000 2.578 212 S HA 0.243 4.712 4.470 -0.001 0.000 0.231 212 S C 1.262 175.557 174.600 -0.510 0.000 0.994 212 S CA 0.021 57.945 58.200 -0.461 0.000 0.956 212 S CB 0.336 63.336 63.200 -0.333 0.000 0.870 212 S HN 0.673 nan 8.310 nan 0.000 0.494 213 E N 2.563 122.592 120.200 -0.285 0.000 2.085 213 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 213 E C 1.859 178.374 176.600 -0.141 0.000 0.994 213 E CA 1.886 58.191 56.400 -0.160 0.000 0.801 213 E CB -0.292 29.378 29.700 -0.050 0.000 0.743 213 E HN 0.772 nan 8.360 nan 0.000 0.453 214 W N 0.561 121.839 121.300 -0.036 0.000 2.421 214 W HA -0.124 4.536 4.660 -0.000 0.000 0.270 214 W C 1.287 177.825 176.519 0.031 0.000 1.233 214 W CA 0.311 57.676 57.345 0.033 0.000 1.226 214 W CB -0.867 28.668 29.460 0.124 0.000 1.121 214 W HN 0.111 nan 8.180 nan 0.000 0.579 215 L N 1.261 121.993 121.223 -0.818 0.000 2.083 215 L HA -0.134 4.206 4.340 -0.001 0.000 0.209 215 L C 1.636 178.370 176.870 -0.227 0.000 1.083 215 L CA 1.579 56.005 54.840 -0.689 0.000 0.752 215 L CB -0.534 41.017 42.059 -0.847 0.000 0.899 215 L HN -0.163 nan 8.230 nan 0.000 0.433 216 K N 0.000 120.298 120.400 -0.170 0.000 2.780 216 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 216 K CA 0.000 56.240 56.287 -0.079 0.000 0.838 216 K CB 0.000 32.452 32.500 -0.080 0.000 1.064 216 K HN 0.000 nan 8.250 nan 0.000 0.543