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 1fb5_1_A DATA FIRST_RESID 35 DATA SEQUENCE VQLKGRDLLT LKNFTGEEIK YMLWLSADLK FRIKQKGEYL PLLQGKSLGM DATA SEQUENCE IFEKRSTRTR LSTETGFALL GGHPCFLTTQ DIHLGVNESL TDTARVLSSM DATA SEQUENCE ADAVLARVYK QSDLETLAKE ASIPVINGLS DLYHPIQILA DYLTLQEHYS DATA SEQUENCE SLKGLTLSWI GDGNNILHSI MMSAAKFGMH LQAATPKGYE PDASVTKLAE DATA SEQUENCE QYAKENGTKL LLTNDPLEAA HGGNVLITDT WISMGREEEK KKRLQAFQGY DATA SEQUENCE QVNSKTAKVA ASAWTFLHCL PRKPEEVDDD VFYSPRSLVF PEAENRKWTI DATA SEQUENCE MAVMVSLLTD YSPQLQKPKF 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 35 V HA 0.000 nan 4.120 nan 0.000 0.244 35 V C 0.000 175.987 176.094 -0.179 0.000 1.182 35 V CA 0.000 62.258 62.300 -0.070 0.000 1.235 35 V CB 0.000 31.823 31.823 0.001 0.000 1.184 36 Q N 0.267 119.985 119.800 -0.136 0.000 2.330 36 Q HA 0.713 5.055 4.340 0.003 0.000 0.269 36 Q C -0.501 175.432 176.000 -0.113 0.000 1.022 36 Q CA -0.381 55.348 55.803 -0.124 0.000 0.796 36 Q CB 2.844 31.546 28.738 -0.059 0.000 1.271 36 Q HN 0.309 nan 8.270 nan 0.000 0.450 37 L N 1.392 122.542 121.223 -0.121 0.000 2.993 37 L HA 0.206 4.548 4.340 0.003 0.000 0.264 37 L C 0.231 177.100 176.870 -0.000 0.000 1.154 37 L CA 0.397 55.211 54.840 -0.043 0.000 0.972 37 L CB 0.574 42.593 42.059 -0.068 0.000 1.373 37 L HN 0.434 nan 8.230 nan 0.000 0.564 38 K N 0.216 120.608 120.400 -0.014 0.000 2.550 38 K HA 0.197 4.518 4.320 0.003 0.000 0.280 38 K C 1.292 177.902 176.600 0.016 0.000 0.987 38 K CA 1.187 57.481 56.287 0.011 0.000 1.048 38 K CB 0.082 32.587 32.500 0.009 0.000 0.879 38 K HN 0.321 nan 8.250 nan 0.000 0.491 39 G N 3.479 112.295 108.800 0.028 0.000 2.220 39 G HA2 -0.342 3.619 3.960 0.003 0.000 0.269 39 G HA3 -0.342 3.619 3.960 0.003 0.000 0.269 39 G C 0.010 174.923 174.900 0.023 0.000 0.977 39 G CA 0.439 45.553 45.100 0.023 0.000 0.634 39 G HN 0.674 nan 8.290 nan 0.000 0.539 40 R N 1.946 122.466 120.500 0.034 0.000 2.242 40 R HA 0.368 4.709 4.340 0.003 0.000 0.334 40 R C 0.059 176.407 176.300 0.079 0.000 1.071 40 R CA -0.035 56.087 56.100 0.036 0.000 0.922 40 R CB 0.454 30.784 30.300 0.049 0.000 1.023 40 R HN 0.538 nan 8.270 nan 0.000 0.458 41 D N 3.054 123.482 120.400 0.046 0.000 2.362 41 D HA 0.003 4.644 4.640 0.003 0.000 0.242 41 D C -0.141 176.238 176.300 0.133 0.000 1.132 41 D CA -0.257 53.783 54.000 0.066 0.000 0.907 41 D CB 1.190 42.005 40.800 0.025 0.000 1.195 41 D HN 0.320 nan 8.370 nan 0.000 0.429 42 L N 1.655 122.972 121.223 0.158 0.000 2.345 42 L HA 0.205 4.547 4.340 0.003 0.000 0.274 42 L C 0.189 177.139 176.870 0.132 0.000 0.999 42 L CA -0.664 54.331 54.840 0.258 0.000 0.849 42 L CB 0.576 42.748 42.059 0.188 0.000 1.220 42 L HN 0.417 nan 8.230 nan 0.000 0.422 43 L N 2.914 124.199 121.223 0.102 0.000 2.575 43 L HA 0.316 4.658 4.340 0.003 0.000 0.228 43 L C 0.450 177.279 176.870 -0.068 0.000 1.075 43 L CA 0.415 55.260 54.840 0.008 0.000 0.867 43 L CB 0.654 42.696 42.059 -0.029 0.000 1.097 43 L HN 0.658 nan 8.230 nan 0.000 0.485 44 T N -1.417 113.116 114.554 -0.035 0.000 3.230 44 T HA 0.152 4.504 4.350 0.003 0.000 0.390 44 T C 0.171 174.925 174.700 0.090 0.000 1.761 44 T CA -0.721 61.274 62.100 -0.175 0.000 1.129 44 T CB 0.642 68.997 68.868 -0.855 0.000 1.583 44 T HN -0.190 nan 8.240 nan 0.000 0.480 45 L N 3.433 124.719 121.223 0.104 0.000 2.349 45 L HA -0.025 4.316 4.340 0.003 0.000 0.220 45 L C 2.508 179.517 176.870 0.232 0.000 1.130 45 L CA 1.840 56.818 54.840 0.230 0.000 0.791 45 L CB -1.469 40.641 42.059 0.085 0.000 0.918 45 L HN 0.825 nan 8.230 nan 0.000 0.444 46 K N 2.013 122.482 120.400 0.115 0.000 1.998 46 K HA -0.247 4.075 4.320 0.003 0.000 0.228 46 K C 0.627 177.300 176.600 0.122 0.000 1.053 46 K CA 2.297 58.676 56.287 0.153 0.000 0.988 46 K CB -0.237 32.305 32.500 0.069 0.000 0.735 46 K HN 0.502 nan 8.250 nan 0.000 0.448 47 N N 0.445 119.142 118.700 -0.005 0.000 3.103 47 N HA 0.139 4.881 4.740 0.003 0.000 0.305 47 N C -1.377 173.908 175.510 -0.375 0.000 1.232 47 N CA 0.221 53.178 53.050 -0.156 0.000 1.190 47 N CB -0.169 38.170 38.487 -0.247 0.000 1.461 47 N HN 0.062 nan 8.380 nan 0.000 0.538 48 F N -0.209 119.713 119.950 -0.047 0.000 2.722 48 F HA 0.218 4.747 4.527 0.002 0.000 0.336 48 F C 0.118 175.852 175.800 -0.110 0.000 1.216 48 F CA -1.206 56.754 58.000 -0.067 0.000 1.065 48 F CB 1.245 40.210 39.000 -0.058 0.000 1.325 48 F HN 0.116 nan 8.300 nan 0.000 0.524 49 T N -0.193 114.421 114.554 0.099 0.000 2.940 49 T HA 0.309 4.661 4.350 0.003 0.000 0.309 49 T C 1.349 175.998 174.700 -0.085 0.000 1.056 49 T CA 0.161 62.252 62.100 -0.014 0.000 1.137 49 T CB 1.480 70.344 68.868 -0.007 0.000 0.976 49 T HN 0.778 nan 8.240 nan 0.000 0.547 50 G N 1.772 110.442 108.800 -0.217 0.000 2.491 50 G HA2 -0.288 3.673 3.960 0.003 0.000 0.218 50 G HA3 -0.288 3.673 3.960 0.003 0.000 0.218 50 G C 1.267 175.935 174.900 -0.385 0.000 1.180 50 G CA 1.081 45.909 45.100 -0.453 0.000 0.774 50 G HN 0.841 nan 8.290 nan 0.000 0.562 51 E N 0.685 120.766 120.200 -0.198 0.000 2.169 51 E HA -0.179 4.173 4.350 0.003 0.000 0.202 51 E C 2.359 178.970 176.600 0.019 0.000 1.016 51 E CA 1.807 58.165 56.400 -0.069 0.000 0.817 51 E CB -0.262 29.438 29.700 -0.001 0.000 0.736 51 E HN 0.694 nan 8.360 nan 0.000 0.462 52 E N -0.469 119.744 120.200 0.022 0.000 2.028 52 E HA -0.148 4.203 4.350 0.003 0.000 0.191 52 E C 2.280 178.922 176.600 0.071 0.000 0.988 52 E CA 1.388 57.843 56.400 0.093 0.000 0.799 52 E CB -0.223 29.591 29.700 0.191 0.000 0.755 52 E HN 0.341 nan 8.360 nan 0.000 0.447 53 I N 1.469 122.013 120.570 -0.044 0.000 2.118 53 I HA -0.357 3.814 4.170 0.003 0.000 0.241 53 I C 2.340 178.518 176.117 0.102 0.000 1.070 53 I CA 1.401 62.692 61.300 -0.015 0.000 1.327 53 I CB -0.516 37.494 38.000 0.017 0.000 1.034 53 I HN 0.053 nan 8.210 nan 0.000 0.405 54 K N 0.221 120.575 120.400 -0.077 0.000 2.052 54 K HA -0.307 4.015 4.320 0.003 0.000 0.215 54 K C 2.230 178.924 176.600 0.156 0.000 1.053 54 K CA 2.454 58.604 56.287 -0.229 0.000 0.934 54 K CB -0.776 31.515 32.500 -0.347 0.000 0.717 54 K HN 0.267 nan 8.250 nan 0.000 0.450 55 Y N 1.661 122.078 120.300 0.195 0.000 2.040 55 Y HA -0.355 4.197 4.550 0.002 0.000 0.275 55 Y C 2.300 178.379 175.900 0.299 0.000 1.171 55 Y CA 2.009 60.333 58.100 0.372 0.000 1.123 55 Y CB -0.419 38.186 38.460 0.241 0.000 0.963 55 Y HN 0.024 nan 8.280 nan 0.000 0.493 56 M N -0.886 119.001 119.600 0.478 0.000 2.226 56 M HA -0.337 4.144 4.480 0.003 0.000 0.257 56 M C 2.071 178.500 176.300 0.216 0.000 1.070 56 M CA 2.065 57.547 55.300 0.302 0.000 1.087 56 M CB -0.865 31.827 32.600 0.154 0.000 1.278 56 M HN 0.335 nan 8.290 nan 0.000 0.426 57 L N -0.391 120.971 121.223 0.231 0.000 2.010 57 L HA -0.277 4.064 4.340 0.003 0.000 0.219 57 L C 2.099 179.208 176.870 0.398 0.000 1.077 57 L CA 2.087 57.093 54.840 0.277 0.000 0.773 57 L CB -1.495 40.709 42.059 0.242 0.000 0.892 57 L HN 0.538 nan 8.230 nan 0.000 0.436 58 W N 0.257 121.719 121.300 0.270 0.000 2.298 58 W HA -0.307 4.354 4.660 0.002 0.000 0.328 58 W C 2.516 179.033 176.519 -0.003 0.000 1.259 58 W CA 1.991 59.427 57.345 0.152 0.000 1.251 58 W CB -1.217 28.276 29.460 0.055 0.000 1.161 58 W HN 0.216 nan 8.180 nan 0.000 0.466 59 L N 1.628 122.780 121.223 -0.118 0.000 2.021 59 L HA -0.275 4.066 4.340 0.003 0.000 0.215 59 L C 2.573 179.446 176.870 0.003 0.000 1.074 59 L CA 2.991 57.692 54.840 -0.231 0.000 0.760 59 L CB -1.542 40.395 42.059 -0.203 0.000 0.889 59 L HN 0.032 nan 8.230 nan 0.000 0.433 60 S N 0.033 115.795 115.700 0.103 0.000 2.377 60 S HA -0.291 4.180 4.470 0.003 0.000 0.224 60 S C 2.084 176.752 174.600 0.114 0.000 1.042 60 S CA 1.652 59.947 58.200 0.158 0.000 1.086 60 S CB -1.018 62.301 63.200 0.199 0.000 0.995 60 S HN 0.726 nan 8.310 nan 0.000 0.428 61 A N 1.401 124.305 122.820 0.140 0.000 1.986 61 A HA -0.230 4.091 4.320 0.003 0.000 0.220 61 A C 1.885 179.516 177.584 0.078 0.000 1.171 61 A CA 2.177 54.269 52.037 0.092 0.000 0.640 61 A CB -0.901 18.187 19.000 0.148 0.000 0.811 61 A HN 0.563 nan 8.150 nan 0.000 0.451 62 D N -0.051 120.416 120.400 0.111 0.000 2.084 62 D HA -0.133 4.509 4.640 0.003 0.000 0.194 62 D C 1.848 178.189 176.300 0.067 0.000 0.990 62 D CA 1.580 55.645 54.000 0.109 0.000 0.826 62 D CB -0.302 40.516 40.800 0.029 0.000 0.971 62 D HN 0.416 nan 8.370 nan 0.000 0.453 63 L N 0.165 121.385 121.223 -0.004 0.000 1.989 63 L HA -0.176 4.165 4.340 0.003 0.000 0.211 63 L C 2.763 179.457 176.870 -0.293 0.000 1.071 63 L CA 1.486 56.297 54.840 -0.049 0.000 0.749 63 L CB -0.732 41.370 42.059 0.072 0.000 0.890 63 L HN 0.108 nan 8.230 nan 0.000 0.431 64 K N 0.035 120.090 120.400 -0.573 0.000 2.032 64 K HA -0.254 4.067 4.320 0.003 0.000 0.209 64 K C 2.205 178.361 176.600 -0.741 0.000 1.048 64 K CA 1.959 57.374 56.287 -1.454 0.000 0.927 64 K CB -0.211 31.482 32.500 -1.345 0.000 0.712 64 K HN 0.146 nan 8.250 nan 0.000 0.441 65 F N 1.295 120.989 119.950 -0.427 0.000 2.037 65 F HA -0.113 4.415 4.527 0.002 0.000 0.291 65 F C 2.562 178.252 175.800 -0.184 0.000 1.137 65 F CA 1.558 59.409 58.000 -0.249 0.000 1.178 65 F CB -0.507 38.409 39.000 -0.140 0.000 0.995 65 F HN -0.107 nan 8.300 nan 0.000 0.472 66 R N 0.378 120.830 120.500 -0.079 0.000 2.174 66 R HA -0.223 4.119 4.340 0.003 0.000 0.253 66 R C 2.088 178.243 176.300 -0.242 0.000 1.165 66 R CA 2.273 58.281 56.100 -0.153 0.000 0.984 66 R CB -0.450 29.901 30.300 0.084 0.000 0.873 66 R HN 0.517 nan 8.270 nan 0.000 0.456 67 I N -0.863 119.569 120.570 -0.231 0.000 2.681 67 I HA -0.132 4.040 4.170 0.003 0.000 0.247 67 I C 2.413 178.449 176.117 -0.135 0.000 1.091 67 I CA 0.474 61.700 61.300 -0.123 0.000 1.442 67 I CB -0.253 37.775 38.000 0.045 0.000 1.219 67 I HN 0.115 nan 8.210 nan 0.000 0.451 68 K N 0.748 120.989 120.400 -0.265 0.000 2.167 68 K HA -0.170 4.151 4.320 0.003 0.000 0.203 68 K C 2.036 178.517 176.600 -0.197 0.000 1.052 68 K CA 1.405 57.603 56.287 -0.147 0.000 0.956 68 K CB 0.271 32.654 32.500 -0.195 0.000 0.735 68 K HN 0.192 nan 8.250 nan 0.000 0.451 69 Q N 0.272 119.853 119.800 -0.365 0.000 2.084 69 Q HA 0.034 4.376 4.340 0.003 0.000 0.194 69 Q C 1.675 177.408 176.000 -0.446 0.000 0.969 69 Q CA 1.213 56.777 55.803 -0.398 0.000 0.829 69 Q CB 0.358 28.788 28.738 -0.513 0.000 0.904 69 Q HN 0.070 nan 8.270 nan 0.000 0.464 70 K N -1.098 118.894 120.400 -0.680 0.000 2.296 70 K HA 0.045 4.367 4.320 0.003 0.000 0.200 70 K C 0.639 177.109 176.600 -0.217 0.000 1.048 70 K CA 0.677 56.702 56.287 -0.436 0.000 0.966 70 K CB 0.239 32.453 32.500 -0.476 0.000 0.754 70 K HN 0.444 nan 8.250 nan 0.000 0.466 71 G N 2.591 111.279 108.800 -0.187 0.000 2.153 71 G HA2 -0.306 3.656 3.960 0.003 0.000 0.252 71 G HA3 -0.306 3.656 3.960 0.003 0.000 0.252 71 G C -0.233 174.657 174.900 -0.017 0.000 0.994 71 G CA 0.724 45.780 45.100 -0.073 0.000 0.698 71 G HN 0.550 nan 8.290 nan 0.000 0.521 72 E N -0.830 119.354 120.200 -0.026 0.000 2.345 72 E HA 0.554 4.905 4.350 0.003 0.000 0.259 72 E C -0.308 176.353 176.600 0.102 0.000 1.117 72 E CA -1.127 55.295 56.400 0.035 0.000 0.913 72 E CB 1.139 30.848 29.700 0.015 0.000 1.057 72 E HN 0.352 nan 8.360 nan 0.000 0.432 73 Y N 1.661 121.958 120.300 -0.005 0.000 2.326 73 Y HA 0.309 4.860 4.550 0.002 0.000 0.337 73 Y C -1.355 174.545 175.900 0.000 0.000 1.023 73 Y CA -1.290 56.811 58.100 0.002 0.000 1.143 73 Y CB 0.755 39.216 38.460 0.003 0.000 1.183 73 Y HN 0.364 nan 8.280 nan 0.000 0.485 74 L N 9.987 130.853 121.223 -0.594 0.000 2.356 74 L HA 0.381 4.723 4.340 0.003 0.000 0.264 74 L C -1.956 174.510 176.870 -0.674 0.000 1.029 74 L CA -2.610 51.921 54.840 -0.515 0.000 0.897 74 L CB 1.340 43.236 42.059 -0.271 0.000 1.256 74 L HN 0.551 nan 8.230 nan 0.000 0.444 75 P HA -0.060 nan 4.420 nan 0.000 0.269 75 P C 1.315 178.466 177.300 -0.248 0.000 1.376 75 P CA -0.031 62.809 63.100 -0.433 0.000 0.775 75 P CB 0.335 31.901 31.700 -0.223 0.000 1.345 76 L N -0.787 120.275 121.223 -0.268 0.000 2.064 76 L HA -0.186 4.156 4.340 0.003 0.000 0.216 76 L C 1.913 178.668 176.870 -0.191 0.000 1.077 76 L CA 1.802 56.517 54.840 -0.208 0.000 0.766 76 L CB -1.986 39.891 42.059 -0.303 0.000 0.890 76 L HN 0.111 nan 8.230 nan 0.000 0.435 77 L N -0.089 120.977 121.223 -0.261 0.000 2.688 77 L HA 0.120 4.461 4.340 0.003 0.000 0.234 77 L C 1.167 177.926 176.870 -0.185 0.000 1.192 77 L CA 0.148 54.807 54.840 -0.302 0.000 0.984 77 L CB -1.094 40.594 42.059 -0.619 0.000 1.232 77 L HN 0.440 nan 8.230 nan 0.000 0.465 78 Q N -0.224 119.514 119.800 -0.105 0.000 2.337 78 Q HA 0.364 4.706 4.340 0.003 0.000 0.270 78 Q C 0.891 176.893 176.000 0.003 0.000 1.002 78 Q CA 0.545 56.333 55.803 -0.025 0.000 0.888 78 Q CB 0.516 29.253 28.738 -0.001 0.000 1.222 78 Q HN 0.305 nan 8.270 nan 0.000 0.400 79 G N 2.139 110.963 108.800 0.041 0.000 2.148 79 G HA2 -0.210 3.751 3.960 0.003 0.000 0.254 79 G HA3 -0.210 3.751 3.960 0.003 0.000 0.254 79 G C -0.423 174.524 174.900 0.078 0.000 0.981 79 G CA 0.241 45.373 45.100 0.053 0.000 0.670 79 G HN 0.561 nan 8.290 nan 0.000 0.528 80 K N 0.299 120.763 120.400 0.107 0.000 2.318 80 K HA 0.724 5.046 4.320 0.003 0.000 0.249 80 K C -0.176 176.649 176.600 0.376 0.000 0.942 80 K CA -0.121 56.275 56.287 0.183 0.000 0.808 80 K CB 2.140 34.714 32.500 0.124 0.000 1.189 80 K HN 0.593 nan 8.250 nan 0.000 0.428 81 S N 0.973 116.887 115.700 0.358 0.000 2.521 81 S HA 0.584 5.056 4.470 0.003 0.000 0.295 81 S C -0.862 173.757 174.600 0.032 0.000 1.098 81 S CA -0.963 57.415 58.200 0.297 0.000 0.999 81 S CB 1.492 64.817 63.200 0.208 0.000 1.034 81 S HN 0.457 nan 8.310 nan 0.000 0.483 82 L N 2.514 123.466 121.223 -0.453 0.000 2.313 82 L HA 0.803 5.145 4.340 0.003 0.000 0.283 82 L C 0.164 176.822 176.870 -0.353 0.000 1.013 82 L CA -0.056 54.402 54.840 -0.637 0.000 0.816 82 L CB 1.123 42.307 42.059 -1.459 0.000 1.236 82 L HN 0.976 nan 8.230 nan 0.000 0.419 83 G N 6.097 114.772 108.800 -0.209 0.000 2.350 83 G HA2 0.490 4.451 3.960 0.003 0.000 0.306 83 G HA3 0.490 4.451 3.960 0.003 0.000 0.306 83 G C -0.529 174.262 174.900 -0.182 0.000 1.094 83 G CA -0.604 44.417 45.100 -0.132 0.000 0.953 83 G HN 0.605 nan 8.290 nan 0.000 0.420 84 M N 4.276 123.769 119.600 -0.178 0.000 2.066 84 M HA 0.317 4.799 4.480 0.003 0.000 0.340 84 M C -0.672 175.449 176.300 -0.298 0.000 1.053 84 M CA -0.615 54.497 55.300 -0.314 0.000 0.983 84 M CB 1.629 34.052 32.600 -0.295 0.000 1.520 84 M HN 0.184 nan 8.290 nan 0.000 0.428 85 I N 3.338 123.675 120.570 -0.388 0.000 2.336 85 I HA 0.385 4.557 4.170 0.003 0.000 0.292 85 I C -0.810 175.056 176.117 -0.418 0.000 0.991 85 I CA -0.471 60.691 61.300 -0.231 0.000 1.227 85 I CB 0.145 38.067 38.000 -0.130 0.000 1.366 85 I HN 0.526 nan 8.210 nan 0.000 0.466 86 F N 4.640 124.613 119.950 0.039 0.000 2.366 86 F HA 0.366 4.894 4.527 0.002 0.000 0.366 86 F C 1.605 177.433 175.800 0.047 0.000 1.096 86 F CA -0.497 57.510 58.000 0.012 0.000 1.060 86 F CB 1.101 40.104 39.000 0.004 0.000 1.282 86 F HN 0.510 nan 8.300 nan 0.000 0.450 87 E N 1.700 121.997 120.200 0.161 0.000 2.085 87 E HA -0.163 4.188 4.350 0.003 0.000 0.194 87 E C 0.747 177.458 176.600 0.185 0.000 0.994 87 E CA 1.161 57.656 56.400 0.160 0.000 0.801 87 E CB 0.352 30.135 29.700 0.138 0.000 0.743 87 E HN 0.366 nan 8.360 nan 0.000 0.453 88 K N 0.636 121.118 120.400 0.138 0.000 2.371 88 K HA 0.171 4.493 4.320 0.003 0.000 0.251 88 K C -0.626 176.021 176.600 0.079 0.000 0.934 88 K CA -0.716 55.636 56.287 0.107 0.000 0.798 88 K CB 1.777 34.289 32.500 0.020 0.000 1.204 88 K HN -0.173 nan 8.250 nan 0.000 0.427 89 R N 2.308 122.836 120.500 0.046 0.000 2.763 89 R HA -0.041 4.301 4.340 0.003 0.000 0.348 89 R C -0.780 175.445 176.300 -0.125 0.000 0.826 89 R CA 0.757 56.835 56.100 -0.036 0.000 1.109 89 R CB -0.098 30.198 30.300 -0.006 0.000 0.889 89 R HN 0.461 nan 8.270 nan 0.000 0.402 90 S N 2.735 118.240 115.700 -0.325 0.000 2.741 90 S HA -0.023 4.448 4.470 0.003 0.000 0.247 90 S C 1.171 175.540 174.600 -0.385 0.000 1.050 90 S CA 0.208 58.234 58.200 -0.291 0.000 1.025 90 S CB 0.754 63.884 63.200 -0.117 0.000 0.897 90 S HN 0.877 nan 8.310 nan 0.000 0.508 91 T N 3.355 117.686 114.554 -0.370 0.000 2.142 91 T HA -0.423 3.929 4.350 0.003 0.000 0.179 91 T C 1.919 176.482 174.700 -0.228 0.000 1.682 91 T CA 2.551 64.478 62.100 -0.288 0.000 0.955 91 T CB -0.502 68.281 68.868 -0.143 0.000 0.784 91 T HN 0.537 nan 8.240 nan 0.000 0.441 92 R N 0.124 120.547 120.500 -0.127 0.000 2.196 92 R HA -0.188 4.154 4.340 0.003 0.000 0.244 92 R C 2.743 179.000 176.300 -0.072 0.000 1.121 92 R CA 2.674 58.730 56.100 -0.073 0.000 0.930 92 R CB -1.458 28.824 30.300 -0.031 0.000 0.890 92 R HN 0.631 nan 8.270 nan 0.000 0.435 93 T N 0.573 115.098 114.554 -0.047 0.000 2.624 93 T HA -0.267 4.084 4.350 0.003 0.000 0.268 93 T C 1.770 176.480 174.700 0.018 0.000 1.041 93 T CA 1.992 64.110 62.100 0.030 0.000 1.159 93 T CB -0.354 68.603 68.868 0.147 0.000 0.863 93 T HN 0.434 nan 8.240 nan 0.000 0.434 94 R N 0.842 121.277 120.500 -0.108 0.000 2.096 94 R HA -0.120 4.221 4.340 0.003 0.000 0.229 94 R C 2.426 178.653 176.300 -0.120 0.000 1.134 94 R CA 1.755 57.768 56.100 -0.145 0.000 0.917 94 R CB -0.920 29.015 30.300 -0.610 0.000 0.832 94 R HN 0.297 nan 8.270 nan 0.000 0.430 95 L N 1.556 122.691 121.223 -0.145 0.000 2.026 95 L HA -0.349 3.992 4.340 0.003 0.000 0.231 95 L C 2.554 179.379 176.870 -0.075 0.000 1.095 95 L CA 2.955 57.740 54.840 -0.092 0.000 0.810 95 L CB -1.161 40.851 42.059 -0.078 0.000 0.909 95 L HN 0.641 nan 8.230 nan 0.000 0.444 96 S N -2.236 113.419 115.700 -0.074 0.000 2.359 96 S HA -0.262 4.209 4.470 0.003 0.000 0.222 96 S C 1.882 176.436 174.600 -0.076 0.000 1.038 96 S CA 2.079 60.226 58.200 -0.089 0.000 1.051 96 S CB -1.485 61.670 63.200 -0.076 0.000 0.944 96 S HN 0.649 nan 8.310 nan 0.000 0.433 97 T N 2.233 116.766 114.554 -0.035 0.000 2.555 97 T HA -0.182 4.170 4.350 0.003 0.000 0.264 97 T C 1.732 176.436 174.700 0.006 0.000 1.083 97 T CA 1.809 63.905 62.100 -0.006 0.000 1.179 97 T CB -0.838 68.032 68.868 0.004 0.000 0.863 97 T HN 0.707 nan 8.240 nan 0.000 0.412 98 E N 0.431 120.615 120.200 -0.026 0.000 2.063 98 E HA -0.299 4.053 4.350 0.003 0.000 0.221 98 E C 2.372 178.984 176.600 0.020 0.000 1.052 98 E CA 2.579 58.968 56.400 -0.019 0.000 0.891 98 E CB -0.440 29.233 29.700 -0.045 0.000 0.792 98 E HN 0.665 nan 8.360 nan 0.000 0.482 99 T N -1.913 112.631 114.554 -0.017 0.000 2.685 99 T HA -0.206 4.146 4.350 0.003 0.000 0.268 99 T C 1.908 176.586 174.700 -0.037 0.000 1.034 99 T CA 1.778 63.862 62.100 -0.027 0.000 1.149 99 T CB -1.369 67.460 68.868 -0.066 0.000 0.860 99 T HN 0.377 nan 8.240 nan 0.000 0.449 100 G N 0.387 109.149 108.800 -0.064 0.000 2.453 100 G HA2 -0.115 3.846 3.960 0.003 0.000 0.215 100 G HA3 -0.115 3.846 3.960 0.003 0.000 0.215 100 G C 1.277 176.184 174.900 0.011 0.000 1.201 100 G CA 0.665 45.712 45.100 -0.089 0.000 0.784 100 G HN 0.482 nan 8.290 nan 0.000 0.545 101 F N 2.370 122.277 119.950 -0.072 0.000 2.192 101 F HA -0.048 4.481 4.527 0.003 0.000 0.301 101 F C 2.801 178.587 175.800 -0.024 0.000 1.079 101 F CA 1.380 59.352 58.000 -0.047 0.000 1.303 101 F CB -0.018 38.952 39.000 -0.050 0.000 1.024 101 F HN 0.233 nan 8.300 nan 0.000 0.494 102 A N 0.184 123.099 122.820 0.159 0.000 1.872 102 A HA -0.123 4.198 4.320 0.003 0.000 0.214 102 A C 2.277 179.902 177.584 0.068 0.000 1.187 102 A CA 1.313 53.419 52.037 0.115 0.000 0.614 102 A CB -1.182 17.881 19.000 0.105 0.000 0.826 102 A HN 0.482 nan 8.150 nan 0.000 0.442 103 L N -0.709 120.541 121.223 0.045 0.000 2.051 103 L HA -0.180 4.161 4.340 0.003 0.000 0.214 103 L C 1.323 178.214 176.870 0.036 0.000 1.076 103 L CA 1.455 56.342 54.840 0.079 0.000 0.758 103 L CB -0.233 41.839 42.059 0.023 0.000 0.890 103 L HN 0.286 nan 8.230 nan 0.000 0.433 104 L N 0.430 121.593 121.223 -0.101 0.000 2.660 104 L HA 0.165 4.506 4.340 0.003 0.000 0.238 104 L C 1.581 178.308 176.870 -0.238 0.000 1.161 104 L CA 1.101 55.801 54.840 -0.232 0.000 0.937 104 L CB -1.155 40.731 42.059 -0.287 0.000 1.122 104 L HN 0.461 nan 8.230 nan 0.000 0.435 105 G N -1.317 107.440 108.800 -0.072 0.000 2.148 105 G HA2 -0.227 3.735 3.960 0.003 0.000 0.254 105 G HA3 -0.227 3.735 3.960 0.003 0.000 0.254 105 G C 0.736 175.623 174.900 -0.022 0.000 0.981 105 G CA 0.104 45.221 45.100 0.028 0.000 0.670 105 G HN 0.670 nan 8.290 nan 0.000 0.528 106 G N -1.288 107.419 108.800 -0.154 0.000 2.522 106 G HA2 0.564 4.525 3.960 0.003 0.000 0.304 106 G HA3 0.564 4.525 3.960 0.003 0.000 0.304 106 G C -0.589 174.511 174.900 0.333 0.000 1.210 106 G CA -0.193 44.823 45.100 -0.140 0.000 0.960 106 G HN 0.839 nan 8.290 nan 0.000 0.497 107 H N 0.753 120.121 119.070 0.496 0.000 2.685 107 H HA 0.477 5.034 4.556 0.002 0.000 0.307 107 H C -2.357 173.118 175.328 0.246 0.000 1.017 107 H CA -1.911 54.337 56.048 0.332 0.000 1.237 107 H CB 1.975 31.849 29.762 0.187 0.000 1.409 107 H HN 0.218 nan 8.280 nan 0.000 0.488 108 P HA 0.090 nan 4.420 nan 0.000 0.282 108 P C -0.628 176.393 177.300 -0.467 0.000 1.262 108 P CA -0.304 62.536 63.100 -0.433 0.000 0.773 108 P CB 0.862 32.425 31.700 -0.229 0.000 0.879 109 C N 6.674 125.827 119.300 -0.245 0.000 2.298 109 C HA 0.511 4.973 4.460 0.003 0.000 0.323 109 C C -0.449 174.595 174.990 0.090 0.000 1.284 109 C CA -0.763 58.236 59.018 -0.032 0.000 1.577 109 C CB -1.005 26.772 27.740 0.061 0.000 2.249 109 C HN 0.531 nan 8.230 nan 0.000 0.497 110 F N 7.998 127.933 119.950 -0.026 0.000 2.371 110 F HA 0.648 5.177 4.527 0.002 0.000 0.363 110 F C -0.733 175.098 175.800 0.052 0.000 1.122 110 F CA -1.290 56.732 58.000 0.036 0.000 1.129 110 F CB 0.456 39.482 39.000 0.043 0.000 1.173 110 F HN 0.469 nan 8.300 nan 0.000 0.489 111 L N 6.498 128.072 121.223 0.585 0.000 2.362 111 L HA 0.366 4.707 4.340 0.003 0.000 0.275 111 L C 0.684 177.773 176.870 0.366 0.000 0.998 111 L CA -0.537 54.470 54.840 0.278 0.000 0.820 111 L CB 1.827 43.970 42.059 0.140 0.000 1.270 111 L HN 0.604 nan 8.230 nan 0.000 0.415 112 T N -0.369 114.304 114.554 0.199 0.000 3.397 112 T HA -0.010 4.342 4.350 0.003 0.000 0.197 112 T C 1.142 175.935 174.700 0.156 0.000 0.837 112 T CA 1.222 63.466 62.100 0.239 0.000 2.001 112 T CB 0.200 69.138 68.868 0.116 0.000 1.845 112 T HN 0.744 nan 8.240 nan 0.000 0.444 113 T N -0.482 114.128 114.554 0.093 0.000 3.215 113 T HA 0.350 4.701 4.350 0.003 0.000 0.271 113 T C 0.928 175.656 174.700 0.047 0.000 1.012 113 T CA -0.289 61.855 62.100 0.074 0.000 0.899 113 T CB 0.102 69.011 68.868 0.068 0.000 1.089 113 T HN 0.278 nan 8.240 nan 0.000 0.552 114 Q N 1.523 121.347 119.800 0.040 0.000 2.541 114 Q HA 0.159 4.501 4.340 0.003 0.000 0.215 114 Q C 0.148 176.164 176.000 0.026 0.000 0.977 114 Q CA 0.757 56.575 55.803 0.025 0.000 0.934 114 Q CB 0.018 28.767 28.738 0.019 0.000 0.988 114 Q HN 0.658 nan 8.270 nan 0.000 0.521 115 D N -1.805 118.615 120.400 0.034 0.000 2.831 115 D HA 0.277 4.919 4.640 0.003 0.000 0.240 115 D C 0.398 176.717 176.300 0.031 0.000 1.183 115 D CA -0.262 53.755 54.000 0.029 0.000 1.079 115 D CB -0.309 40.508 40.800 0.027 0.000 1.262 115 D HN -0.112 nan 8.370 nan 0.000 0.634 116 I N 0.095 120.682 120.570 0.029 0.000 3.496 116 I HA 0.271 4.443 4.170 0.003 0.000 0.301 116 I C 1.449 177.591 176.117 0.042 0.000 1.217 116 I CA 1.567 62.884 61.300 0.030 0.000 1.258 116 I CB -2.441 35.574 38.000 0.024 0.000 1.047 116 I HN 0.563 nan 8.210 nan 0.000 0.502 117 H N -1.153 117.949 119.070 0.053 0.000 2.379 117 H HA 0.545 5.103 4.556 0.003 0.000 0.308 117 H C 1.937 177.306 175.328 0.069 0.000 1.047 117 H CA 1.729 57.824 56.048 0.078 0.000 1.371 117 H CB 0.045 29.864 29.762 0.096 0.000 1.449 117 H HN 1.034 nan 8.280 nan 0.000 0.564 118 L N -0.417 120.839 121.223 0.055 0.000 2.630 118 L HA 0.711 5.052 4.340 0.003 0.000 0.180 118 L C 2.654 179.540 176.870 0.026 0.000 1.221 118 L CA 1.353 56.217 54.840 0.041 0.000 0.853 118 L CB -1.004 41.081 42.059 0.044 0.000 1.172 118 L HN 0.713 nan 8.230 nan 0.000 0.508 119 G N -1.426 107.388 108.800 0.023 0.000 2.688 119 G HA2 0.534 4.495 3.960 0.003 0.000 0.214 119 G HA3 0.534 4.495 3.960 0.003 0.000 0.214 119 G C 1.073 175.982 174.900 0.015 0.000 1.211 119 G CA 1.296 46.405 45.100 0.016 0.000 0.853 119 G HN 2.261 nan 8.290 nan 0.000 0.591 120 V N -0.194 119.730 119.914 0.017 0.000 3.790 120 V HA 0.039 4.160 4.120 0.003 0.000 0.528 120 V C 0.937 177.037 176.094 0.011 0.000 0.682 120 V CA 2.196 64.505 62.300 0.015 0.000 2.075 120 V CB -1.967 29.867 31.823 0.018 0.000 2.474 120 V HN 1.176 nan 8.190 nan 0.000 0.516 121 N N 2.179 120.884 118.700 0.009 0.000 2.282 121 N HA 0.653 5.394 4.740 0.003 0.000 0.185 121 N C 0.703 176.217 175.510 0.007 0.000 1.099 121 N CA 2.153 55.207 53.050 0.007 0.000 0.878 121 N CB 0.495 38.986 38.487 0.006 0.000 0.993 121 N HN 2.406 nan 8.380 nan 0.000 0.481 122 E N -0.395 119.810 120.200 0.008 0.000 2.221 122 E HA 0.641 4.993 4.350 0.003 0.000 0.268 122 E C -0.461 176.144 176.600 0.008 0.000 0.933 122 E CA -0.615 55.790 56.400 0.007 0.000 0.809 122 E CB 1.063 30.767 29.700 0.007 0.000 1.190 122 E HN 0.350 nan 8.360 nan 0.000 0.406 123 S N 0.443 116.147 115.700 0.007 0.000 2.510 123 S HA 0.190 4.662 4.470 0.003 0.000 0.279 123 S C 1.392 175.997 174.600 0.008 0.000 1.284 123 S CA -0.016 58.188 58.200 0.007 0.000 1.059 123 S CB -0.182 63.022 63.200 0.006 0.000 0.901 123 S HN 1.033 nan 8.310 nan 0.000 0.491 124 L N 4.975 126.203 121.223 0.009 0.000 2.349 124 L HA 0.041 4.383 4.340 0.003 0.000 0.220 124 L C 2.211 179.084 176.870 0.006 0.000 1.130 124 L CA 1.950 56.795 54.840 0.008 0.000 0.791 124 L CB -2.216 39.849 42.059 0.010 0.000 0.918 124 L HN 0.715 nan 8.230 nan 0.000 0.444 125 T N -1.502 113.055 114.554 0.005 0.000 3.025 125 T HA -0.141 4.211 4.350 0.003 0.000 0.270 125 T C 1.348 176.051 174.700 0.003 0.000 1.126 125 T CA 1.665 63.768 62.100 0.004 0.000 1.105 125 T CB -0.328 68.542 68.868 0.004 0.000 0.884 125 T HN 0.531 nan 8.240 nan 0.000 0.522 126 D N -0.471 119.931 120.400 0.004 0.000 2.725 126 D HA 0.154 4.795 4.640 0.003 0.000 0.269 126 D C 2.255 178.558 176.300 0.005 0.000 1.018 126 D CA 0.775 54.778 54.000 0.004 0.000 0.956 126 D CB -0.547 40.255 40.800 0.005 0.000 1.141 126 D HN 0.175 nan 8.370 nan 0.000 0.478 127 T N 0.897 115.455 114.554 0.006 0.000 2.684 127 T HA -0.284 4.067 4.350 0.003 0.000 0.267 127 T C 1.855 176.558 174.700 0.004 0.000 1.032 127 T CA 1.924 64.028 62.100 0.006 0.000 1.155 127 T CB -0.375 68.497 68.868 0.007 0.000 0.857 127 T HN 0.218 nan 8.240 nan 0.000 0.457 128 A N 2.101 124.922 122.820 0.002 0.000 1.892 128 A HA -0.215 4.106 4.320 0.003 0.000 0.218 128 A C 2.339 179.924 177.584 0.002 0.000 1.188 128 A CA 1.691 53.728 52.037 -0.000 0.000 0.631 128 A CB -0.487 18.512 19.000 -0.001 0.000 0.822 128 A HN 0.421 nan 8.150 nan 0.000 0.447 129 R N -0.391 120.111 120.500 0.003 0.000 2.115 129 R HA -0.176 4.166 4.340 0.003 0.000 0.239 129 R C 2.110 178.413 176.300 0.006 0.000 1.133 129 R CA 1.697 57.800 56.100 0.005 0.000 0.935 129 R CB -1.678 28.624 30.300 0.005 0.000 0.853 129 R HN 0.416 nan 8.270 nan 0.000 0.433 130 V N 1.937 121.855 119.914 0.007 0.000 2.220 130 V HA -0.274 3.848 4.120 0.003 0.000 0.250 130 V C 2.588 178.688 176.094 0.009 0.000 1.056 130 V CA 2.025 64.330 62.300 0.009 0.000 1.016 130 V CB -0.659 31.169 31.823 0.009 0.000 0.639 130 V HN 0.120 nan 8.190 nan 0.000 0.446 131 L N 0.325 121.552 121.223 0.006 0.000 2.129 131 L HA -0.165 4.176 4.340 0.003 0.000 0.212 131 L C 2.551 179.425 176.870 0.006 0.000 1.087 131 L CA 2.005 56.847 54.840 0.004 0.000 0.757 131 L CB -1.202 40.854 42.059 -0.005 0.000 0.896 131 L HN 0.303 nan 8.230 nan 0.000 0.434 132 S N -1.334 114.370 115.700 0.006 0.000 2.419 132 S HA -0.113 4.359 4.470 0.003 0.000 0.233 132 S C 2.017 176.625 174.600 0.014 0.000 1.016 132 S CA 1.292 59.498 58.200 0.009 0.000 0.974 132 S CB -0.121 63.084 63.200 0.007 0.000 0.786 132 S HN 0.497 nan 8.310 nan 0.000 0.492 133 S N 0.564 116.273 115.700 0.014 0.000 2.470 133 S HA 0.213 4.685 4.470 0.003 0.000 0.222 133 S C 1.623 176.236 174.600 0.022 0.000 1.024 133 S CA 0.388 58.599 58.200 0.017 0.000 0.931 133 S CB -0.015 63.194 63.200 0.014 0.000 0.791 133 S HN 0.303 nan 8.310 nan 0.000 0.513 134 M N 1.945 121.559 119.600 0.022 0.000 2.184 134 M HA 0.365 4.846 4.480 0.003 0.000 0.244 134 M C 1.266 177.589 176.300 0.038 0.000 1.141 134 M CA 0.507 55.825 55.300 0.030 0.000 1.161 134 M CB -1.697 30.920 32.600 0.028 0.000 1.237 134 M HN 0.206 nan 8.290 nan 0.000 0.444 135 A N 1.614 124.451 122.820 0.029 0.000 2.332 135 A HA 0.286 4.608 4.320 0.003 0.000 0.258 135 A C -0.175 177.430 177.584 0.035 0.000 1.087 135 A CA -0.187 51.867 52.037 0.028 0.000 0.802 135 A CB -0.149 18.842 19.000 -0.014 0.000 1.042 135 A HN 0.592 nan 8.150 nan 0.000 0.489 136 D N -0.669 119.766 120.400 0.058 0.000 2.463 136 D HA 0.506 5.148 4.640 0.003 0.000 0.224 136 D C -0.160 176.176 176.300 0.059 0.000 1.174 136 D CA 0.670 54.707 54.000 0.061 0.000 0.829 136 D CB 0.342 41.191 40.800 0.081 0.000 0.993 136 D HN 0.818 nan 8.370 nan 0.000 0.497 137 A N -0.526 122.313 122.820 0.031 0.000 2.586 137 A HA 0.555 4.876 4.320 0.003 0.000 0.296 137 A C -1.899 175.655 177.584 -0.050 0.000 1.040 137 A CA -0.786 51.259 52.037 0.013 0.000 0.701 137 A CB 1.067 20.106 19.000 0.064 0.000 1.277 137 A HN 0.071 nan 8.150 nan 0.000 0.413 138 V N 2.867 122.747 119.914 -0.057 0.000 2.577 138 V HA 0.544 4.666 4.120 0.003 0.000 0.303 138 V C -0.757 175.265 176.094 -0.120 0.000 1.042 138 V CA -0.616 61.624 62.300 -0.101 0.000 0.872 138 V CB 1.786 33.562 31.823 -0.078 0.000 0.998 138 V HN 0.906 nan 8.190 nan 0.000 0.423 139 L N 5.441 126.553 121.223 -0.187 0.000 2.262 139 L HA 0.863 5.205 4.340 0.003 0.000 0.288 139 L C -0.043 176.644 176.870 -0.306 0.000 1.035 139 L CA 0.042 54.756 54.840 -0.209 0.000 0.820 139 L CB 0.841 42.763 42.059 -0.228 0.000 1.204 139 L HN 0.799 nan 8.230 nan 0.000 0.424 140 A N 6.370 129.045 122.820 -0.242 0.000 2.350 140 A HA 0.759 5.081 4.320 0.003 0.000 0.324 140 A C -0.601 176.823 177.584 -0.267 0.000 1.118 140 A CA -0.783 51.086 52.037 -0.280 0.000 0.783 140 A CB 1.351 20.256 19.000 -0.159 0.000 1.236 140 A HN 0.674 nan 8.150 nan 0.000 0.457 141 R N 2.082 122.391 120.500 -0.317 0.000 2.363 141 R HA 0.477 4.819 4.340 0.003 0.000 0.297 141 R C -0.989 175.241 176.300 -0.118 0.000 1.208 141 R CA -0.141 55.841 56.100 -0.197 0.000 1.121 141 R CB 0.171 30.393 30.300 -0.130 0.000 1.124 141 R HN 0.844 nan 8.270 nan 0.000 0.561 142 V N 1.274 121.133 119.914 -0.091 0.000 3.177 142 V HA 0.487 4.609 4.120 0.003 0.000 0.319 142 V C 0.514 176.579 176.094 -0.048 0.000 1.125 142 V CA -0.734 61.548 62.300 -0.030 0.000 1.029 142 V CB 1.561 33.398 31.823 0.023 0.000 1.119 142 V HN 0.566 nan 8.190 nan 0.000 0.452 143 Y N 0.049 120.358 120.300 0.016 0.000 2.475 143 Y HA 0.313 4.865 4.550 0.003 0.000 0.289 143 Y C 1.271 177.186 175.900 0.024 0.000 1.121 143 Y CA 0.790 58.902 58.100 0.020 0.000 1.257 143 Y CB 0.492 38.966 38.460 0.024 0.000 1.026 143 Y HN 0.526 nan 8.280 nan 0.000 0.555 144 K N -0.055 120.449 120.400 0.173 0.000 2.443 144 K HA 0.151 4.473 4.320 0.003 0.000 0.252 144 K C 0.165 176.819 176.600 0.091 0.000 0.933 144 K CA -0.725 55.634 56.287 0.121 0.000 0.792 144 K CB 2.162 34.722 32.500 0.100 0.000 1.185 144 K HN -0.140 nan 8.250 nan 0.000 0.425 145 Q N 1.067 120.926 119.800 0.099 0.000 2.002 145 Q HA -0.162 4.179 4.340 0.003 0.000 0.204 145 Q C 1.471 177.514 176.000 0.071 0.000 0.988 145 Q CA 2.066 57.932 55.803 0.105 0.000 0.843 145 Q CB -0.342 28.485 28.738 0.149 0.000 0.908 145 Q HN 0.747 nan 8.270 nan 0.000 0.420 146 S N 1.737 117.476 115.700 0.065 0.000 2.472 146 S HA -0.278 4.193 4.470 0.003 0.000 0.292 146 S C 1.492 176.114 174.600 0.037 0.000 1.175 146 S CA 1.998 60.226 58.200 0.046 0.000 1.249 146 S CB -0.799 62.427 63.200 0.043 0.000 1.208 146 S HN 0.418 nan 8.310 nan 0.000 0.442 147 D N 1.344 121.769 120.400 0.041 0.000 2.116 147 D HA -0.085 4.557 4.640 0.003 0.000 0.193 147 D C 2.036 178.350 176.300 0.022 0.000 0.998 147 D CA 1.046 55.066 54.000 0.032 0.000 0.836 147 D CB -0.498 40.326 40.800 0.041 0.000 0.951 147 D HN 0.328 nan 8.370 nan 0.000 0.449 148 L N 0.723 121.961 121.223 0.025 0.000 1.971 148 L HA -0.250 4.091 4.340 0.003 0.000 0.215 148 L C 2.503 179.377 176.870 0.008 0.000 1.072 148 L CA 1.522 56.370 54.840 0.013 0.000 0.758 148 L CB -0.532 41.538 42.059 0.019 0.000 0.889 148 L HN -0.025 nan 8.230 nan 0.000 0.433 149 E N -0.221 119.986 120.200 0.012 0.000 2.070 149 E HA -0.235 4.116 4.350 0.003 0.000 0.197 149 E C 2.082 178.682 176.600 0.001 0.000 1.004 149 E CA 2.137 58.539 56.400 0.003 0.000 0.805 149 E CB -0.583 29.120 29.700 0.005 0.000 0.744 149 E HN 0.630 nan 8.360 nan 0.000 0.451 150 T N 0.298 114.855 114.554 0.006 0.000 2.674 150 T HA -0.169 4.183 4.350 0.003 0.000 0.265 150 T C 1.906 176.606 174.700 0.001 0.000 1.039 150 T CA 1.123 63.225 62.100 0.004 0.000 1.150 150 T CB -0.473 68.399 68.868 0.007 0.000 0.864 150 T HN 0.130 nan 8.240 nan 0.000 0.427 151 L N 1.565 122.788 121.223 0.002 0.000 2.089 151 L HA -0.091 4.250 4.340 0.003 0.000 0.213 151 L C 2.737 179.603 176.870 -0.006 0.000 1.079 151 L CA 2.597 57.435 54.840 -0.003 0.000 0.758 151 L CB -1.727 40.329 42.059 -0.005 0.000 0.891 151 L HN 0.538 nan 8.230 nan 0.000 0.433 152 A N 0.825 123.641 122.820 -0.006 0.000 1.855 152 A HA -0.198 4.124 4.320 0.003 0.000 0.213 152 A C 2.173 179.752 177.584 -0.008 0.000 1.195 152 A CA 1.337 53.369 52.037 -0.008 0.000 0.610 152 A CB -0.487 18.507 19.000 -0.010 0.000 0.837 152 A HN 0.609 nan 8.150 nan 0.000 0.444 153 K N -0.519 119.876 120.400 -0.009 0.000 2.360 153 K HA -0.075 4.246 4.320 0.003 0.000 0.201 153 K C 0.335 176.931 176.600 -0.006 0.000 1.046 153 K CA 1.474 57.756 56.287 -0.009 0.000 0.945 153 K CB 0.013 32.508 32.500 -0.009 0.000 0.750 153 K HN 0.271 nan 8.250 nan 0.000 0.464 154 E N 0.671 120.868 120.200 -0.004 0.000 2.451 154 E HA 0.222 4.574 4.350 0.003 0.000 0.194 154 E C -0.697 175.902 176.600 -0.002 0.000 1.027 154 E CA -0.008 56.391 56.400 -0.002 0.000 0.914 154 E CB 1.251 30.950 29.700 -0.001 0.000 1.054 154 E HN 0.420 nan 8.360 nan 0.000 0.461 155 A N 0.748 123.566 122.820 -0.003 0.000 2.408 155 A HA 0.321 4.643 4.320 0.003 0.000 0.295 155 A C 0.527 178.111 177.584 -0.000 0.000 1.040 155 A CA -0.597 51.439 52.037 -0.001 0.000 0.707 155 A CB 1.037 20.035 19.000 -0.003 0.000 1.235 155 A HN 0.036 nan 8.150 nan 0.000 0.418 156 S N 1.675 117.377 115.700 0.002 0.000 2.881 156 S HA 0.233 4.704 4.470 0.003 0.000 0.228 156 S C 0.298 174.903 174.600 0.008 0.000 0.965 156 S CA 0.325 58.527 58.200 0.004 0.000 0.998 156 S CB -0.715 62.488 63.200 0.006 0.000 0.795 156 S HN 0.485 nan 8.310 nan 0.000 0.518 157 I N 2.870 123.444 120.570 0.007 0.000 2.545 157 I HA 0.490 4.662 4.170 0.003 0.000 0.292 157 I C -2.468 173.654 176.117 0.009 0.000 1.040 157 I CA -3.002 58.305 61.300 0.011 0.000 1.068 157 I CB 1.958 39.964 38.000 0.009 0.000 1.251 157 I HN 0.001 nan 8.210 nan 0.000 0.424 158 P HA 0.136 nan 4.420 nan 0.000 0.267 158 P C -0.630 176.677 177.300 0.012 0.000 1.209 158 P CA 0.003 63.116 63.100 0.021 0.000 0.763 158 P CB 0.997 32.720 31.700 0.038 0.000 0.816 159 V N 5.395 125.313 119.914 0.007 0.000 2.435 159 V HA 0.313 4.435 4.120 0.003 0.000 0.290 159 V C 0.474 176.568 176.094 -0.000 0.000 1.030 159 V CA -0.699 61.596 62.300 -0.008 0.000 0.881 159 V CB 1.615 33.429 31.823 -0.016 0.000 0.983 159 V HN 0.383 nan 8.190 nan 0.000 0.445 160 I N 3.809 124.367 120.570 -0.020 0.000 2.378 160 I HA 0.319 4.490 4.170 0.003 0.000 0.291 160 I C 0.332 176.431 176.117 -0.031 0.000 0.992 160 I CA -0.895 60.398 61.300 -0.011 0.000 1.154 160 I CB 1.275 39.266 38.000 -0.016 0.000 1.315 160 I HN 0.552 nan 8.210 nan 0.000 0.448 161 N N 4.914 123.613 118.700 -0.001 0.000 2.410 161 N HA 0.039 4.780 4.740 0.003 0.000 0.281 161 N C 1.237 176.743 175.510 -0.006 0.000 1.241 161 N CA 0.192 53.242 53.050 -0.001 0.000 0.998 161 N CB 0.664 39.173 38.487 0.037 0.000 1.376 161 N HN 0.835 nan 8.380 nan 0.000 0.490 162 G N 2.378 111.135 108.800 -0.072 0.000 2.679 162 G HA2 0.075 4.037 3.960 0.003 0.000 0.212 162 G HA3 0.075 4.037 3.960 0.003 0.000 0.212 162 G C 0.498 175.335 174.900 -0.104 0.000 1.137 162 G CA 0.081 45.133 45.100 -0.079 0.000 0.787 162 G HN 0.635 nan 8.290 nan 0.000 0.534 163 L N 0.180 121.308 121.223 -0.159 0.000 5.680 163 L HA 0.070 4.411 4.340 0.003 0.000 0.235 163 L C -0.632 176.120 176.870 -0.197 0.000 1.230 163 L CA -0.203 54.423 54.840 -0.357 0.000 0.737 163 L CB -0.455 41.264 42.059 -0.567 0.000 1.441 163 L HN 0.262 nan 8.230 nan 0.000 0.218 164 S N 1.365 117.007 115.700 -0.097 0.000 2.759 164 S HA 0.569 5.040 4.470 0.003 0.000 0.310 164 S C 0.626 175.216 174.600 -0.017 0.000 1.123 164 S CA -0.124 58.062 58.200 -0.023 0.000 0.959 164 S CB 1.616 64.864 63.200 0.080 0.000 1.172 164 S HN 0.729 nan 8.310 nan 0.000 0.539 165 D N -0.030 120.387 120.400 0.028 0.000 2.312 165 D HA -0.056 4.586 4.640 0.003 0.000 0.211 165 D C 1.453 177.775 176.300 0.037 0.000 0.964 165 D CA 0.691 54.716 54.000 0.042 0.000 0.877 165 D CB -0.202 40.657 40.800 0.100 0.000 0.924 165 D HN 0.444 nan 8.370 nan 0.000 0.515 166 L N -1.769 119.481 121.223 0.045 0.000 2.515 166 L HA 0.197 4.538 4.340 0.003 0.000 0.223 166 L C 0.179 176.850 176.870 -0.331 0.000 1.079 166 L CA 0.277 55.059 54.840 -0.096 0.000 0.857 166 L CB 0.297 42.263 42.059 -0.156 0.000 1.050 166 L HN -0.068 nan 8.230 nan 0.000 0.476 167 Y N -2.740 117.633 120.300 0.121 0.000 2.896 167 Y HA 0.423 4.975 4.550 0.003 0.000 0.317 167 Y C -0.089 175.882 175.900 0.118 0.000 1.444 167 Y CA -0.970 57.204 58.100 0.124 0.000 1.084 167 Y CB 0.966 39.493 38.460 0.111 0.000 1.382 167 Y HN -0.170 nan 8.280 nan 0.000 0.471 168 H N 0.780 119.974 119.070 0.205 0.000 3.856 168 H HA 0.161 4.718 4.556 0.003 0.000 0.202 168 H C -2.558 172.791 175.328 0.035 0.000 1.203 168 H CA -2.029 54.066 56.048 0.079 0.000 1.280 168 H CB 0.347 30.127 29.762 0.030 0.000 2.859 168 H HN 0.286 nan 8.280 nan 0.000 0.526 169 P HA -0.255 nan 4.420 nan 0.000 0.216 169 P C 1.838 179.096 177.300 -0.069 0.000 1.151 169 P CA 2.187 65.303 63.100 0.025 0.000 0.953 169 P CB 0.085 31.797 31.700 0.020 0.000 0.789 170 I N -1.094 119.466 120.570 -0.017 0.000 2.479 170 I HA -0.238 3.934 4.170 0.003 0.000 0.258 170 I C 2.224 178.246 176.117 -0.159 0.000 1.165 170 I CA 2.112 63.378 61.300 -0.057 0.000 1.422 170 I CB -2.172 35.837 38.000 0.015 0.000 1.087 170 I HN 0.074 nan 8.210 nan 0.000 0.441 171 Q N 2.545 122.141 119.800 -0.340 0.000 2.013 171 Q HA -0.083 4.259 4.340 0.003 0.000 0.195 171 Q C 2.255 178.066 176.000 -0.314 0.000 0.974 171 Q CA 2.212 57.745 55.803 -0.450 0.000 0.826 171 Q CB -0.570 27.635 28.738 -0.887 0.000 0.895 171 Q HN 0.624 nan 8.270 nan 0.000 0.448 172 I N -0.442 119.925 120.570 -0.339 0.000 2.315 172 I HA -0.194 3.978 4.170 0.003 0.000 0.251 172 I C 1.895 177.684 176.117 -0.547 0.000 1.125 172 I CA 1.342 62.370 61.300 -0.455 0.000 1.392 172 I CB -0.903 36.765 38.000 -0.553 0.000 1.065 172 I HN 0.292 nan 8.210 nan 0.000 0.424 173 L N 1.206 122.211 121.223 -0.364 0.000 2.021 173 L HA -0.218 4.124 4.340 0.003 0.000 0.215 173 L C 2.660 179.466 176.870 -0.107 0.000 1.074 173 L CA 2.416 57.125 54.840 -0.218 0.000 0.760 173 L CB -1.190 40.795 42.059 -0.123 0.000 0.889 173 L HN 0.450 nan 8.230 nan 0.000 0.433 174 A N -1.157 121.606 122.820 -0.095 0.000 1.854 174 A HA -0.194 4.128 4.320 0.003 0.000 0.214 174 A C 1.926 179.506 177.584 -0.005 0.000 1.192 174 A CA 1.577 53.603 52.037 -0.018 0.000 0.611 174 A CB -0.897 18.086 19.000 -0.029 0.000 0.832 174 A HN 0.474 nan 8.150 nan 0.000 0.442 175 D N -0.754 119.609 120.400 -0.062 0.000 2.160 175 D HA -0.238 4.403 4.640 0.003 0.000 0.189 175 D C 1.718 178.102 176.300 0.140 0.000 1.003 175 D CA 1.974 55.974 54.000 0.001 0.000 0.846 175 D CB -0.642 40.137 40.800 -0.035 0.000 0.949 175 D HN 0.706 nan 8.370 nan 0.000 0.446 176 Y N 0.149 120.385 120.300 -0.106 0.000 2.053 176 Y HA -0.230 4.321 4.550 0.002 0.000 0.277 176 Y C 2.569 178.410 175.900 -0.098 0.000 1.159 176 Y CA 0.127 58.115 58.100 -0.187 0.000 1.125 176 Y CB -0.350 37.872 38.460 -0.397 0.000 0.969 176 Y HN 0.029 nan 8.280 nan 0.000 0.492 177 L N 0.440 121.745 121.223 0.137 0.000 1.991 177 L HA -0.304 4.037 4.340 0.003 0.000 0.221 177 L C 2.102 179.050 176.870 0.130 0.000 1.079 177 L CA 2.598 57.524 54.840 0.144 0.000 0.778 177 L CB -1.468 40.677 42.059 0.144 0.000 0.893 177 L HN 0.299 nan 8.230 nan 0.000 0.437 178 T N 1.077 115.696 114.554 0.109 0.000 2.597 178 T HA -0.270 4.082 4.350 0.003 0.000 0.267 178 T C 2.079 176.847 174.700 0.113 0.000 1.053 178 T CA 2.055 64.211 62.100 0.093 0.000 1.165 178 T CB -0.416 68.484 68.868 0.053 0.000 0.863 178 T HN 0.327 nan 8.240 nan 0.000 0.427 179 L N 0.888 122.187 121.223 0.127 0.000 1.944 179 L HA -0.207 4.135 4.340 0.003 0.000 0.218 179 L C 3.004 180.017 176.870 0.238 0.000 1.075 179 L CA 1.729 56.689 54.840 0.199 0.000 0.767 179 L CB -0.815 41.328 42.059 0.140 0.000 0.890 179 L HN 0.288 nan 8.230 nan 0.000 0.434 180 Q N 0.713 120.606 119.800 0.155 0.000 2.142 180 Q HA -0.302 4.039 4.340 0.003 0.000 0.213 180 Q C 1.892 177.966 176.000 0.123 0.000 1.004 180 Q CA 2.342 58.236 55.803 0.153 0.000 0.883 180 Q CB -0.273 28.586 28.738 0.202 0.000 0.939 180 Q HN 0.573 nan 8.270 nan 0.000 0.413 181 E N -0.991 119.274 120.200 0.108 0.000 2.077 181 E HA -0.211 4.141 4.350 0.003 0.000 0.193 181 E C 2.133 178.757 176.600 0.040 0.000 0.989 181 E CA 1.088 57.522 56.400 0.057 0.000 0.800 181 E CB -0.399 29.336 29.700 0.058 0.000 0.746 181 E HN 0.539 nan 8.360 nan 0.000 0.452 182 H N -0.172 118.870 119.070 -0.046 0.000 2.326 182 H HA -0.122 4.436 4.556 0.003 0.000 0.301 182 H C 1.243 176.420 175.328 -0.251 0.000 1.081 182 H CA 1.499 57.432 56.048 -0.191 0.000 1.334 182 H CB 0.044 29.622 29.762 -0.308 0.000 1.385 182 H HN 0.228 nan 8.280 nan 0.000 0.504 183 Y N 0.123 120.503 120.300 0.134 0.000 2.462 183 Y HA 0.174 4.726 4.550 0.002 0.000 0.261 183 Y C 1.279 177.166 175.900 -0.023 0.000 1.146 183 Y CA 0.480 58.612 58.100 0.053 0.000 1.283 183 Y CB 0.468 38.987 38.460 0.099 0.000 1.090 183 Y HN -0.003 nan 8.280 nan 0.000 0.526 184 S N 1.350 117.105 115.700 0.093 0.000 3.706 184 S HA -0.143 4.328 4.470 0.003 0.000 0.363 184 S C -0.299 174.303 174.600 0.004 0.000 0.999 184 S CA 0.810 59.012 58.200 0.004 0.000 1.143 184 S CB -1.687 61.484 63.200 -0.049 0.000 0.902 184 S HN 0.708 nan 8.310 nan 0.000 0.476 185 S N -1.286 114.449 115.700 0.057 0.000 2.858 185 S HA 0.252 4.723 4.470 0.003 0.000 0.286 185 S C -0.225 174.412 174.600 0.061 0.000 0.807 185 S CA -0.750 57.480 58.200 0.051 0.000 0.800 185 S CB 0.044 63.256 63.200 0.020 0.000 1.005 185 S HN 0.223 nan 8.310 nan 0.000 0.520 186 L N 2.792 124.060 121.223 0.076 0.000 2.664 186 L HA 0.212 4.553 4.340 0.003 0.000 0.233 186 L C 2.209 179.065 176.870 -0.023 0.000 1.113 186 L CA 0.068 54.886 54.840 -0.037 0.000 0.896 186 L CB -0.450 41.533 42.059 -0.126 0.000 1.163 186 L HN 0.993 nan 8.230 nan 0.000 0.497 187 K N 1.575 121.999 120.400 0.040 0.000 2.298 187 K HA -0.299 4.022 4.320 0.003 0.000 0.206 187 K C 1.222 177.819 176.600 -0.005 0.000 0.807 187 K CA 2.228 58.533 56.287 0.031 0.000 1.023 187 K CB -1.380 31.124 32.500 0.006 0.000 1.086 187 K HN 0.297 nan 8.250 nan 0.000 0.566 188 G N 0.603 109.353 108.800 -0.083 0.000 5.021 188 G HA2 0.408 4.370 3.960 0.003 0.000 0.254 188 G HA3 0.408 4.370 3.960 0.003 0.000 0.254 188 G C -0.546 174.145 174.900 -0.349 0.000 0.932 188 G CA -0.410 44.587 45.100 -0.173 0.000 0.743 188 G HN 0.184 nan 8.290 nan 0.000 0.441 189 L N 0.486 121.536 121.223 -0.288 0.000 2.436 189 L HA 0.710 5.051 4.340 0.003 0.000 0.265 189 L C 0.683 177.376 176.870 -0.294 0.000 1.168 189 L CA -0.758 53.887 54.840 -0.326 0.000 0.815 189 L CB 0.313 42.128 42.059 -0.407 0.000 1.109 189 L HN 0.026 nan 8.230 nan 0.000 0.462 190 T N 1.210 115.637 114.554 -0.213 0.000 2.756 190 T HA 0.644 4.995 4.350 0.003 0.000 0.290 190 T C -0.233 174.480 174.700 0.021 0.000 0.985 190 T CA -0.652 61.420 62.100 -0.047 0.000 0.955 190 T CB 0.097 68.985 68.868 0.033 0.000 0.930 190 T HN 0.347 nan 8.240 nan 0.000 0.451 191 L N 3.977 125.242 121.223 0.070 0.000 2.395 191 L HA 0.503 4.844 4.340 0.003 0.000 0.269 191 L C 0.684 177.652 176.870 0.164 0.000 1.133 191 L CA 0.180 55.089 54.840 0.114 0.000 0.812 191 L CB 1.436 43.582 42.059 0.145 0.000 1.125 191 L HN 0.711 nan 8.230 nan 0.000 0.452 192 S N 2.048 117.853 115.700 0.175 0.000 2.640 192 S HA 0.316 4.788 4.470 0.003 0.000 0.320 192 S C -1.246 173.475 174.600 0.201 0.000 1.097 192 S CA -0.575 57.732 58.200 0.179 0.000 1.092 192 S CB 0.751 64.027 63.200 0.128 0.000 0.988 192 S HN 0.537 nan 8.310 nan 0.000 0.470 193 W N 5.805 127.158 121.300 0.087 0.000 2.335 193 W HA 0.562 5.224 4.660 0.002 0.000 0.307 193 W C -2.116 174.431 176.519 0.046 0.000 1.117 193 W CA -0.823 56.563 57.345 0.069 0.000 1.228 193 W CB 0.524 30.017 29.460 0.054 0.000 1.240 193 W HN 0.350 nan 8.180 nan 0.000 0.468 194 I N 6.187 126.310 120.570 -0.745 0.000 2.410 194 I HA 0.729 4.901 4.170 0.003 0.000 0.286 194 I C 0.456 176.082 176.117 -0.819 0.000 1.009 194 I CA -0.088 60.911 61.300 -0.502 0.000 1.111 194 I CB 1.287 39.173 38.000 -0.190 0.000 1.262 194 I HN 0.574 nan 8.210 nan 0.000 0.443 195 G N 4.338 112.827 108.800 -0.517 0.000 2.359 195 G HA2 0.248 4.210 3.960 0.003 0.000 0.293 195 G HA3 0.248 4.210 3.960 0.003 0.000 0.293 195 G C -1.529 173.583 174.900 0.355 0.000 1.300 195 G CA -0.781 44.261 45.100 -0.096 0.000 0.888 195 G HN 0.706 nan 8.290 nan 0.000 0.541 196 D N -0.975 119.764 120.400 0.564 0.000 2.360 196 D HA 0.473 5.115 4.640 0.003 0.000 0.242 196 D C 0.992 177.489 176.300 0.328 0.000 1.184 196 D CA 0.457 54.718 54.000 0.436 0.000 0.930 196 D CB 1.061 42.103 40.800 0.404 0.000 1.161 196 D HN 0.895 nan 8.370 nan 0.000 0.447 197 G N 0.967 109.874 108.800 0.179 0.000 3.161 197 G HA2 0.264 4.226 3.960 0.003 0.000 0.293 197 G HA3 0.264 4.226 3.960 0.003 0.000 0.293 197 G C -0.336 174.435 174.900 -0.215 0.000 0.893 197 G CA -0.706 44.366 45.100 -0.047 0.000 1.756 197 G HN 0.699 nan 8.290 nan 0.000 0.549 198 N N 0.036 118.517 118.700 -0.364 0.000 2.604 198 N HA 0.184 4.926 4.740 0.003 0.000 0.297 198 N C 1.376 176.311 175.510 -0.958 0.000 1.266 198 N CA -0.535 52.232 53.050 -0.472 0.000 0.961 198 N CB 0.426 38.835 38.487 -0.130 0.000 1.166 198 N HN 0.152 nan 8.380 nan 0.000 0.601 199 N N 0.376 118.749 118.700 -0.546 0.000 2.073 199 N HA -0.285 4.457 4.740 0.003 0.000 0.199 199 N C 1.326 176.699 175.510 -0.228 0.000 1.023 199 N CA 2.059 54.924 53.050 -0.308 0.000 0.880 199 N CB -0.835 37.614 38.487 -0.062 0.000 1.052 199 N HN 0.621 nan 8.380 nan 0.000 0.449 200 I N 0.380 120.856 120.570 -0.158 0.000 2.039 200 I HA -0.303 3.868 4.170 0.003 0.000 0.233 200 I C 2.551 178.512 176.117 -0.259 0.000 1.040 200 I CA 1.393 62.638 61.300 -0.093 0.000 1.308 200 I CB -0.613 37.405 38.000 0.030 0.000 1.035 200 I HN 0.165 nan 8.210 nan 0.000 0.392 201 L N 0.310 121.118 121.223 -0.693 0.000 2.054 201 L HA -0.385 3.956 4.340 0.003 0.000 0.220 201 L C 2.665 179.339 176.870 -0.326 0.000 1.081 201 L CA 1.997 56.281 54.840 -0.928 0.000 0.780 201 L CB -0.652 40.480 42.059 -1.545 0.000 0.893 201 L HN 0.376 nan 8.230 nan 0.000 0.438 202 H N -1.295 117.597 119.070 -0.298 0.000 2.252 202 H HA -0.221 4.336 4.556 0.003 0.000 0.292 202 H C 2.458 177.795 175.328 0.015 0.000 1.082 202 H CA 1.384 57.331 56.048 -0.168 0.000 1.229 202 H CB -0.262 29.307 29.762 -0.322 0.000 1.353 202 H HN 0.386 nan 8.280 nan 0.000 0.488 203 S N 0.616 116.451 115.700 0.226 0.000 2.368 203 S HA -0.214 4.258 4.470 0.003 0.000 0.226 203 S C 2.253 176.940 174.600 0.144 0.000 1.044 203 S CA 1.559 59.906 58.200 0.246 0.000 1.062 203 S CB -0.401 62.898 63.200 0.165 0.000 0.931 203 S HN 0.251 nan 8.310 nan 0.000 0.440 204 I N 1.402 122.018 120.570 0.077 0.000 2.087 204 I HA -0.340 3.832 4.170 0.003 0.000 0.240 204 I C 2.530 178.777 176.117 0.217 0.000 1.054 204 I CA 1.619 63.012 61.300 0.154 0.000 1.311 204 I CB -0.533 37.554 38.000 0.144 0.000 1.024 204 I HN 0.329 nan 8.210 nan 0.000 0.402 205 M N -0.295 119.401 119.600 0.161 0.000 2.110 205 M HA -0.285 4.196 4.480 0.003 0.000 0.257 205 M C 2.207 178.662 176.300 0.259 0.000 1.071 205 M CA 1.872 57.284 55.300 0.187 0.000 1.096 205 M CB -0.522 32.163 32.600 0.142 0.000 1.300 205 M HN 0.250 nan 8.290 nan 0.000 0.411 206 M N 0.043 119.811 119.600 0.279 0.000 2.706 206 M HA -0.070 4.411 4.480 0.003 0.000 0.251 206 M C 1.547 177.930 176.300 0.139 0.000 1.070 206 M CA 1.253 56.739 55.300 0.310 0.000 1.073 206 M CB -1.238 31.560 32.600 0.330 0.000 1.449 206 M HN 0.478 nan 8.290 nan 0.000 0.531 207 S N -2.337 113.479 115.700 0.194 0.000 2.761 207 S HA 0.301 4.772 4.470 0.003 0.000 0.273 207 S C 1.845 176.697 174.600 0.420 0.000 1.073 207 S CA 0.232 58.589 58.200 0.262 0.000 1.048 207 S CB -0.237 63.176 63.200 0.354 0.000 0.955 207 S HN 0.275 nan 8.310 nan 0.000 0.500 208 A N 2.649 125.711 122.820 0.404 0.000 1.873 208 A HA 0.166 4.487 4.320 0.003 0.000 0.218 208 A C 2.469 180.172 177.584 0.199 0.000 1.193 208 A CA 2.423 54.632 52.037 0.287 0.000 0.629 208 A CB -1.584 17.559 19.000 0.240 0.000 0.826 208 A HN 1.123 nan 8.150 nan 0.000 0.447 209 A N -0.712 122.205 122.820 0.161 0.000 1.933 209 A HA -0.150 4.172 4.320 0.003 0.000 0.218 209 A C 2.028 179.633 177.584 0.035 0.000 1.175 209 A CA 2.166 54.271 52.037 0.113 0.000 0.628 209 A CB -0.429 18.653 19.000 0.136 0.000 0.814 209 A HN 0.468 nan 8.150 nan 0.000 0.444 210 K N -0.982 119.381 120.400 -0.062 0.000 2.160 210 K HA -0.123 4.199 4.320 0.003 0.000 0.206 210 K C 1.227 177.661 176.600 -0.277 0.000 1.047 210 K CA 1.634 57.786 56.287 -0.223 0.000 0.930 210 K CB -0.439 31.853 32.500 -0.346 0.000 0.720 210 K HN 0.541 nan 8.250 nan 0.000 0.450 211 F N -1.069 118.839 119.950 -0.069 0.000 2.615 211 F HA 0.147 4.675 4.527 0.002 0.000 0.297 211 F C 1.467 177.237 175.800 -0.049 0.000 1.124 211 F CA 0.857 58.801 58.000 -0.095 0.000 1.451 211 F CB 0.502 39.381 39.000 -0.201 0.000 1.103 211 F HN 0.190 nan 8.300 nan 0.000 0.569 212 G N 0.350 109.224 108.800 0.123 0.000 2.134 212 G HA2 -0.248 3.713 3.960 0.003 0.000 0.209 212 G HA3 -0.248 3.713 3.960 0.003 0.000 0.209 212 G C 0.208 175.198 174.900 0.149 0.000 0.993 212 G CA -0.251 44.919 45.100 0.118 0.000 0.669 212 G HN 0.172 nan 8.290 nan 0.000 0.519 213 M N 0.574 120.253 119.600 0.133 0.000 2.342 213 M HA 0.436 4.918 4.480 0.003 0.000 0.332 213 M C 0.459 176.920 176.300 0.268 0.000 1.166 213 M CA -0.494 54.864 55.300 0.097 0.000 1.086 213 M CB 0.840 33.415 32.600 -0.043 0.000 1.541 213 M HN 0.254 nan 8.290 nan 0.000 0.462 214 H N 1.779 120.863 119.070 0.023 0.000 2.502 214 H HA 0.379 4.937 4.556 0.003 0.000 0.327 214 H C -0.915 174.454 175.328 0.069 0.000 1.099 214 H CA -0.935 55.142 56.048 0.048 0.000 1.323 214 H CB 1.608 31.395 29.762 0.042 0.000 1.450 214 H HN 0.304 nan 8.280 nan 0.000 0.502 215 L N 2.582 123.930 121.223 0.208 0.000 2.322 215 L HA 0.269 4.611 4.340 0.003 0.000 0.279 215 L C -0.540 176.428 176.870 0.164 0.000 1.036 215 L CA -0.239 54.707 54.840 0.177 0.000 0.807 215 L CB 1.563 43.714 42.059 0.154 0.000 1.226 215 L HN 0.792 nan 8.230 nan 0.000 0.433 216 Q N 3.080 122.989 119.800 0.181 0.000 3.147 216 Q HA 0.517 4.859 4.340 0.003 0.000 0.224 216 Q C -0.911 175.215 176.000 0.209 0.000 0.901 216 Q CA -0.348 55.555 55.803 0.167 0.000 0.729 216 Q CB 1.515 30.349 28.738 0.160 0.000 1.363 216 Q HN 0.817 nan 8.270 nan 0.000 0.467 217 A N 1.408 124.345 122.820 0.196 0.000 2.322 217 A HA 0.881 5.203 4.320 0.003 0.000 0.269 217 A C -0.427 177.295 177.584 0.230 0.000 1.094 217 A CA 0.122 52.311 52.037 0.253 0.000 0.807 217 A CB 0.912 19.993 19.000 0.135 0.000 1.047 217 A HN 0.659 nan 8.150 nan 0.000 0.487 218 A N 1.447 124.454 122.820 0.311 0.000 2.611 218 A HA 0.630 4.952 4.320 0.003 0.000 0.282 218 A C -0.293 177.386 177.584 0.158 0.000 1.114 218 A CA 0.210 52.376 52.037 0.214 0.000 0.800 218 A CB 0.453 19.573 19.000 0.201 0.000 1.325 218 A HN 1.827 nan 8.150 nan 0.000 0.411 219 T N 0.655 115.272 114.554 0.105 0.000 2.893 219 T HA 0.846 5.198 4.350 0.003 0.000 0.291 219 T C -3.092 171.608 174.700 0.000 0.000 1.028 219 T CA -2.292 59.789 62.100 -0.032 0.000 0.995 219 T CB 2.118 71.013 68.868 0.046 0.000 1.051 219 T HN 0.338 nan 8.240 nan 0.000 0.470 220 P HA 0.072 nan 4.420 nan 0.000 0.266 220 P C 0.321 177.626 177.300 0.008 0.000 1.193 220 P CA -0.214 62.825 63.100 -0.103 0.000 0.770 220 P CB 0.784 32.184 31.700 -0.499 0.000 0.836 221 K N 1.734 122.135 120.400 0.001 0.000 2.678 221 K HA -0.082 4.239 4.320 0.003 0.000 0.194 221 K C 1.494 178.096 176.600 0.004 0.000 1.031 221 K CA 1.119 57.409 56.287 0.004 0.000 0.961 221 K CB -0.762 31.730 32.500 -0.013 0.000 0.793 221 K HN 0.680 nan 8.250 nan 0.000 0.492 222 G N -0.819 108.015 108.800 0.056 0.000 2.748 222 G HA2 -0.024 3.938 3.960 0.003 0.000 0.204 222 G HA3 -0.024 3.938 3.960 0.003 0.000 0.204 222 G C 0.215 174.924 174.900 -0.318 0.000 1.095 222 G CA -0.156 44.881 45.100 -0.105 0.000 0.775 222 G HN 0.269 nan 8.290 nan 0.000 0.531 223 Y N 1.740 122.018 120.300 -0.037 0.000 2.720 223 Y HA 0.415 4.967 4.550 0.003 0.000 0.268 223 Y C -0.085 175.819 175.900 0.006 0.000 1.142 223 Y CA -1.772 56.335 58.100 0.012 0.000 1.193 223 Y CB -0.224 38.277 38.460 0.068 0.000 1.176 223 Y HN 0.022 nan 8.280 nan 0.000 0.542 224 E N 2.716 122.970 120.200 0.090 0.000 2.467 224 E HA 0.014 4.366 4.350 0.003 0.000 0.264 224 E C -2.381 174.258 176.600 0.064 0.000 1.020 224 E CA -1.333 55.103 56.400 0.060 0.000 0.945 224 E CB -0.095 29.620 29.700 0.025 0.000 0.942 224 E HN 0.111 nan 8.360 nan 0.000 0.449 225 P HA 0.056 nan 4.420 nan 0.000 0.281 225 P C -1.097 176.209 177.300 0.010 0.000 1.252 225 P CA -0.620 62.534 63.100 0.092 0.000 0.778 225 P CB 0.468 32.246 31.700 0.131 0.000 0.895 226 D N 2.259 122.652 120.400 -0.012 0.000 3.264 226 D HA -0.098 4.544 4.640 0.003 0.000 0.213 226 D C 1.420 177.683 176.300 -0.062 0.000 1.112 226 D CA 0.317 54.289 54.000 -0.046 0.000 0.777 226 D CB -0.241 40.517 40.800 -0.069 0.000 1.156 226 D HN 0.388 nan 8.370 nan 0.000 0.556 227 A N 3.271 126.065 122.820 -0.042 0.000 2.093 227 A HA -0.278 4.043 4.320 0.003 0.000 0.222 227 A C 2.245 179.796 177.584 -0.055 0.000 1.162 227 A CA 1.936 53.948 52.037 -0.041 0.000 0.655 227 A CB -0.901 18.080 19.000 -0.032 0.000 0.805 227 A HN 0.724 nan 8.150 nan 0.000 0.461 228 S N 0.101 115.763 115.700 -0.064 0.000 2.380 228 S HA -0.265 4.207 4.470 0.003 0.000 0.229 228 S C 1.805 176.360 174.600 -0.076 0.000 1.043 228 S CA 2.039 60.199 58.200 -0.066 0.000 1.038 228 S CB -1.509 61.651 63.200 -0.067 0.000 0.872 228 S HN 1.117 nan 8.310 nan 0.000 0.456 229 V N 1.147 120.999 119.914 -0.105 0.000 2.374 229 V HA -0.038 4.083 4.120 0.003 0.000 0.241 229 V C 2.875 178.934 176.094 -0.059 0.000 1.034 229 V CA 1.481 63.724 62.300 -0.095 0.000 1.037 229 V CB -2.095 29.612 31.823 -0.194 0.000 0.682 229 V HN 0.664 nan 8.190 nan 0.000 0.463 230 T N -0.617 113.904 114.554 -0.054 0.000 2.685 230 T HA -0.371 3.981 4.350 0.003 0.000 0.268 230 T C 1.946 176.627 174.700 -0.031 0.000 1.034 230 T CA 2.368 64.454 62.100 -0.023 0.000 1.149 230 T CB -0.750 68.108 68.868 -0.016 0.000 0.860 230 T HN 0.580 nan 8.240 nan 0.000 0.449 231 K N 0.356 120.727 120.400 -0.048 0.000 2.211 231 K HA -0.003 4.318 4.320 0.003 0.000 0.204 231 K C 2.356 178.902 176.600 -0.091 0.000 1.047 231 K CA 1.105 57.357 56.287 -0.057 0.000 0.935 231 K CB -0.311 32.155 32.500 -0.057 0.000 0.728 231 K HN 0.460 nan 8.250 nan 0.000 0.452 232 L N -0.013 121.142 121.223 -0.114 0.000 2.023 232 L HA -0.109 4.233 4.340 0.003 0.000 0.205 232 L C 2.470 179.194 176.870 -0.243 0.000 1.073 232 L CA 1.193 55.896 54.840 -0.229 0.000 0.745 232 L CB -0.445 41.494 42.059 -0.201 0.000 0.900 232 L HN 0.264 nan 8.230 nan 0.000 0.435 233 A N -0.153 122.643 122.820 -0.041 0.000 1.892 233 A HA -0.323 3.998 4.320 0.003 0.000 0.218 233 A C 2.065 179.695 177.584 0.076 0.000 1.188 233 A CA 2.208 54.314 52.037 0.114 0.000 0.631 233 A CB -0.655 18.422 19.000 0.127 0.000 0.822 233 A HN 0.496 nan 8.150 nan 0.000 0.447 234 E N -0.326 119.882 120.200 0.014 0.000 2.160 234 E HA -0.249 4.103 4.350 0.003 0.000 0.195 234 E C 2.127 178.725 176.600 -0.003 0.000 0.991 234 E CA 1.654 58.060 56.400 0.010 0.000 0.810 234 E CB -0.244 29.451 29.700 -0.008 0.000 0.742 234 E HN 0.766 nan 8.360 nan 0.000 0.466 235 Q N -1.255 118.506 119.800 -0.065 0.000 2.123 235 Q HA -0.181 4.161 4.340 0.003 0.000 0.199 235 Q C 1.446 177.443 176.000 -0.006 0.000 0.966 235 Q CA 1.183 56.934 55.803 -0.087 0.000 0.845 235 Q CB -0.146 28.472 28.738 -0.199 0.000 0.907 235 Q HN 0.382 nan 8.270 nan 0.000 0.439 236 Y N 0.098 120.410 120.300 0.019 0.000 2.200 236 Y HA -0.070 4.481 4.550 0.003 0.000 0.290 236 Y C 2.424 178.337 175.900 0.022 0.000 1.137 236 Y CA 0.938 59.053 58.100 0.025 0.000 1.163 236 Y CB -0.857 37.629 38.460 0.043 0.000 0.988 236 Y HN 0.276 nan 8.280 nan 0.000 0.518 237 A N -0.251 122.683 122.820 0.190 0.000 1.933 237 A HA -0.221 4.100 4.320 0.003 0.000 0.218 237 A C 2.222 179.841 177.584 0.059 0.000 1.175 237 A CA 1.944 54.042 52.037 0.101 0.000 0.628 237 A CB -0.513 18.525 19.000 0.064 0.000 0.814 237 A HN 0.303 nan 8.150 nan 0.000 0.444 238 K N 0.938 121.368 120.400 0.051 0.000 2.025 238 K HA -0.156 4.166 4.320 0.003 0.000 0.207 238 K C 1.774 178.397 176.600 0.038 0.000 1.049 238 K CA 1.869 58.174 56.287 0.029 0.000 0.933 238 K CB -0.320 32.189 32.500 0.015 0.000 0.714 238 K HN 0.714 nan 8.250 nan 0.000 0.438 239 E N -1.019 119.218 120.200 0.061 0.000 2.516 239 E HA -0.075 4.276 4.350 0.003 0.000 0.199 239 E C 0.530 177.163 176.600 0.055 0.000 1.069 239 E CA 0.907 57.343 56.400 0.060 0.000 0.876 239 E CB -0.049 29.698 29.700 0.079 0.000 0.843 239 E HN 0.329 nan 8.360 nan 0.000 0.530 240 N N -0.313 118.422 118.700 0.058 0.000 2.257 240 N HA 0.143 4.884 4.740 0.003 0.000 0.200 240 N C 0.877 176.411 175.510 0.041 0.000 1.163 240 N CA 0.574 53.652 53.050 0.046 0.000 0.891 240 N CB 1.623 40.141 38.487 0.051 0.000 1.067 240 N HN 0.256 nan 8.380 nan 0.000 0.497 241 G N 0.712 109.531 108.800 0.031 0.000 2.157 241 G HA2 -0.304 3.657 3.960 0.003 0.000 0.248 241 G HA3 -0.304 3.657 3.960 0.003 0.000 0.248 241 G C 0.379 175.273 174.900 -0.010 0.000 0.979 241 G CA 0.741 45.849 45.100 0.014 0.000 0.650 241 G HN 0.513 nan 8.290 nan 0.000 0.529 242 T N -1.577 112.975 114.554 -0.004 0.000 2.828 242 T HA 0.577 4.928 4.350 0.003 0.000 0.290 242 T C 0.379 174.947 174.700 -0.221 0.000 1.019 242 T CA 0.462 62.517 62.100 -0.074 0.000 1.031 242 T CB 1.816 70.728 68.868 0.074 0.000 1.001 242 T HN 0.452 nan 8.240 nan 0.000 0.531 243 K N 0.797 120.878 120.400 -0.532 0.000 2.095 243 K HA 0.739 5.060 4.320 0.003 0.000 0.252 243 K C -1.132 175.397 176.600 -0.117 0.000 0.977 243 K CA -1.013 55.063 56.287 -0.350 0.000 0.900 243 K CB 0.900 33.097 32.500 -0.505 0.000 1.060 243 K HN 0.667 nan 8.250 nan 0.000 0.449 244 L N 4.813 126.012 121.223 -0.041 0.000 2.611 244 L HA 0.438 4.779 4.340 0.003 0.000 0.260 244 L C -2.171 174.715 176.870 0.026 0.000 0.924 244 L CA -0.874 53.980 54.840 0.023 0.000 0.901 244 L CB 1.470 43.552 42.059 0.039 0.000 1.369 244 L HN 0.598 nan 8.230 nan 0.000 0.415 245 L N 3.013 124.264 121.223 0.048 0.000 2.672 245 L HA 0.688 5.030 4.340 0.003 0.000 0.256 245 L C -1.856 175.051 176.870 0.061 0.000 0.946 245 L CA -0.766 54.100 54.840 0.043 0.000 0.889 245 L CB 0.991 43.070 42.059 0.033 0.000 1.441 245 L HN 0.630 nan 8.230 nan 0.000 0.418 246 L N -0.147 121.107 121.223 0.052 0.000 2.376 246 L HA 1.048 5.389 4.340 0.003 0.000 0.258 246 L C 0.162 177.065 176.870 0.054 0.000 1.013 246 L CA -0.305 54.575 54.840 0.067 0.000 0.822 246 L CB 1.588 43.685 42.059 0.063 0.000 1.388 246 L HN 1.086 nan 8.230 nan 0.000 0.413 247 T N -2.169 112.426 114.554 0.069 0.000 2.645 247 T HA 0.467 4.818 4.350 0.003 0.000 0.300 247 T C -0.695 174.048 174.700 0.072 0.000 1.210 247 T CA -0.455 61.677 62.100 0.053 0.000 1.034 247 T CB 1.453 70.345 68.868 0.041 0.000 1.537 247 T HN 0.711 nan 8.240 nan 0.000 0.492 248 N N 0.625 119.356 118.700 0.052 0.000 2.171 248 N HA 0.185 4.926 4.740 0.003 0.000 0.212 248 N C -0.985 174.549 175.510 0.040 0.000 1.184 248 N CA -0.027 53.061 53.050 0.063 0.000 0.888 248 N CB 0.671 39.164 38.487 0.009 0.000 1.038 248 N HN 0.635 nan 8.380 nan 0.000 0.517 249 D N 2.119 122.538 120.400 0.032 0.000 2.427 249 D HA 0.204 4.846 4.640 0.003 0.000 0.226 249 D C -1.367 174.970 176.300 0.061 0.000 1.076 249 D CA -2.197 51.797 54.000 -0.010 0.000 0.849 249 D CB 2.175 42.955 40.800 -0.033 0.000 1.052 249 D HN -0.087 nan 8.370 nan 0.000 0.515 250 P HA -0.179 nan 4.420 nan 0.000 0.212 250 P C 1.227 178.579 177.300 0.086 0.000 1.178 250 P CA 0.952 64.151 63.100 0.165 0.000 0.915 250 P CB 0.128 31.969 31.700 0.235 0.000 0.788 251 L N -0.125 121.125 121.223 0.045 0.000 2.962 251 L HA 0.004 4.346 4.340 0.003 0.000 0.263 251 L C 2.008 178.918 176.870 0.066 0.000 1.152 251 L CA 0.849 55.717 54.840 0.048 0.000 0.954 251 L CB -1.163 40.908 42.059 0.020 0.000 1.213 251 L HN 0.169 nan 8.230 nan 0.000 0.422 252 E N -0.799 119.435 120.200 0.056 0.000 2.633 252 E HA 0.126 4.477 4.350 0.003 0.000 0.222 252 E C 1.660 178.298 176.600 0.063 0.000 0.899 252 E CA 0.551 56.956 56.400 0.009 0.000 1.292 252 E CB 0.519 30.202 29.700 -0.028 0.000 1.257 252 E HN 0.374 nan 8.360 nan 0.000 0.626 253 A N 0.446 123.326 122.820 0.100 0.000 2.035 253 A HA 0.462 4.784 4.320 0.003 0.000 0.208 253 A C 1.624 179.287 177.584 0.131 0.000 1.206 253 A CA 0.654 52.765 52.037 0.123 0.000 0.773 253 A CB 0.318 19.402 19.000 0.140 0.000 0.878 253 A HN 0.141 nan 8.150 nan 0.000 0.469 254 A N -0.732 122.155 122.820 0.112 0.000 2.988 254 A HA 0.439 4.761 4.320 0.003 0.000 0.288 254 A C 0.917 178.556 177.584 0.093 0.000 1.385 254 A CA 0.040 52.123 52.037 0.078 0.000 1.001 254 A CB -0.831 18.182 19.000 0.022 0.000 1.071 254 A HN 0.580 nan 8.150 nan 0.000 0.608 255 H N 0.319 119.402 119.070 0.022 0.000 2.347 255 H HA 0.192 4.750 4.556 0.003 0.000 0.321 255 H C 2.072 177.413 175.328 0.022 0.000 1.075 255 H CA 2.134 58.190 56.048 0.014 0.000 1.454 255 H CB -0.205 29.571 29.762 0.024 0.000 1.477 255 H HN 0.321 nan 8.280 nan 0.000 0.571 256 G N -0.179 108.671 108.800 0.084 0.000 3.124 256 G HA2 0.124 4.085 3.960 0.003 0.000 0.212 256 G HA3 0.124 4.085 3.960 0.003 0.000 0.212 256 G C 0.484 175.411 174.900 0.045 0.000 1.181 256 G CA 0.294 45.404 45.100 0.016 0.000 0.803 256 G HN 0.616 nan 8.290 nan 0.000 0.529 257 G N 0.339 109.176 108.800 0.063 0.000 2.225 257 G HA2 0.036 3.998 3.960 0.003 0.000 0.245 257 G HA3 0.036 3.998 3.960 0.003 0.000 0.245 257 G C 0.781 175.738 174.900 0.095 0.000 1.249 257 G CA -0.383 44.765 45.100 0.079 0.000 0.919 257 G HN 0.229 nan 8.290 nan 0.000 0.486 258 N N 0.548 119.287 118.700 0.065 0.000 2.182 258 N HA -0.090 4.651 4.740 0.003 0.000 0.186 258 N C 0.867 176.486 175.510 0.181 0.000 1.036 258 N CA 0.869 53.960 53.050 0.067 0.000 0.850 258 N CB 0.214 38.610 38.487 -0.151 0.000 1.010 258 N HN 0.392 nan 8.380 nan 0.000 0.432 259 V N 3.301 123.287 119.914 0.121 0.000 2.378 259 V HA 0.414 4.536 4.120 0.003 0.000 0.288 259 V C -1.203 175.009 176.094 0.197 0.000 1.016 259 V CA -0.854 61.567 62.300 0.202 0.000 0.840 259 V CB 0.834 32.742 31.823 0.142 0.000 0.994 259 V HN 0.074 nan 8.190 nan 0.000 0.431 260 L N 6.301 127.682 121.223 0.263 0.000 2.307 260 L HA 0.789 5.130 4.340 0.003 0.000 0.282 260 L C -0.459 176.570 176.870 0.265 0.000 1.051 260 L CA -0.230 54.738 54.840 0.213 0.000 0.804 260 L CB 0.948 43.093 42.059 0.144 0.000 1.197 260 L HN 0.504 nan 8.230 nan 0.000 0.431 261 I N 2.136 122.782 120.570 0.127 0.000 2.569 261 I HA 0.743 4.915 4.170 0.003 0.000 0.296 261 I C 0.255 176.175 176.117 -0.329 0.000 1.028 261 I CA -0.261 61.031 61.300 -0.013 0.000 1.082 261 I CB 2.272 40.317 38.000 0.075 0.000 1.264 261 I HN 0.875 nan 8.210 nan 0.000 0.429 262 T N 2.332 116.668 114.554 -0.362 0.000 2.778 262 T HA 0.637 4.989 4.350 0.003 0.000 0.293 262 T C -2.158 172.143 174.700 -0.664 0.000 1.144 262 T CA -0.382 61.346 62.100 -0.619 0.000 1.010 262 T CB 1.889 70.700 68.868 -0.095 0.000 1.325 262 T HN 0.764 nan 8.240 nan 0.000 0.515 263 D N 0.285 120.374 120.400 -0.518 0.000 2.721 263 D HA 0.300 4.942 4.640 0.003 0.000 0.221 263 D C -0.473 175.739 176.300 -0.146 0.000 1.208 263 D CA 0.012 53.740 54.000 -0.454 0.000 0.755 263 D CB 1.465 42.171 40.800 -0.157 0.000 1.732 263 D HN 0.757 nan 8.370 nan 0.000 0.490 264 T N 1.086 115.520 114.554 -0.199 0.000 2.897 264 T HA -0.089 4.262 4.350 0.003 0.000 0.304 264 T C 1.001 175.590 174.700 -0.186 0.000 1.051 264 T CA 0.289 62.203 62.100 -0.309 0.000 1.132 264 T CB 0.311 69.060 68.868 -0.199 0.000 1.066 264 T HN 0.521 nan 8.240 nan 0.000 0.518 265 W N 2.059 123.167 121.300 -0.321 0.000 2.762 265 W HA 0.298 4.960 4.660 0.003 0.000 0.265 265 W C 0.840 177.158 176.519 -0.336 0.000 1.263 265 W CA -0.739 56.304 57.345 -0.503 0.000 1.411 265 W CB -0.655 27.942 29.460 -1.438 0.000 1.065 265 W HN 0.577 nan 8.180 nan 0.000 0.609 266 I N 2.387 122.815 120.570 -0.236 0.000 2.213 266 I HA -0.001 4.171 4.170 0.003 0.000 0.295 266 I C 1.667 177.736 176.117 -0.081 0.000 1.172 266 I CA 0.233 61.449 61.300 -0.141 0.000 1.443 266 I CB 0.193 38.073 38.000 -0.199 0.000 1.491 266 I HN -0.189 nan 8.210 nan 0.000 0.652 267 S N 5.050 120.740 115.700 -0.015 0.000 2.607 267 S HA -0.002 4.470 4.470 0.003 0.000 0.224 267 S C 1.284 175.901 174.600 0.028 0.000 0.969 267 S CA 0.229 58.436 58.200 0.012 0.000 0.927 267 S CB -0.293 62.935 63.200 0.046 0.000 0.772 267 S HN 0.709 nan 8.310 nan 0.000 0.533 268 M N -0.973 118.640 119.600 0.021 0.000 2.921 268 M HA -0.150 4.331 4.480 0.003 0.000 0.206 268 M C 0.913 177.250 176.300 0.061 0.000 0.574 268 M CA 0.771 56.091 55.300 0.033 0.000 0.746 268 M CB -2.009 30.608 32.600 0.029 0.000 2.693 268 M HN 0.272 nan 8.290 nan 0.000 0.439 269 G N -0.306 108.540 108.800 0.077 0.000 2.448 269 G HA2 -0.016 3.945 3.960 0.003 0.000 0.219 269 G HA3 -0.016 3.945 3.960 0.003 0.000 0.219 269 G C 1.122 176.069 174.900 0.077 0.000 1.127 269 G CA 1.294 46.451 45.100 0.094 0.000 0.766 269 G HN 0.508 nan 8.290 nan 0.000 0.552 270 R N -3.256 117.286 120.500 0.071 0.000 3.712 270 R HA 0.443 4.784 4.340 0.003 0.000 0.250 270 R C 0.263 176.594 176.300 0.052 0.000 1.123 270 R CA -0.628 55.509 56.100 0.061 0.000 0.904 270 R CB 0.330 30.673 30.300 0.072 0.000 1.585 270 R HN -0.002 nan 8.270 nan 0.000 0.418 271 E N -0.195 120.036 120.200 0.052 0.000 2.820 271 E HA 0.044 4.395 4.350 0.003 0.000 0.210 271 E C 0.906 177.538 176.600 0.053 0.000 1.005 271 E CA 0.214 56.640 56.400 0.044 0.000 1.678 271 E CB 0.684 30.404 29.700 0.033 0.000 2.013 271 E HN 0.351 nan 8.360 nan 0.000 1.011 272 E N 1.282 121.515 120.200 0.055 0.000 2.208 272 E HA -0.095 4.257 4.350 0.003 0.000 0.193 272 E C 0.850 177.498 176.600 0.080 0.000 0.988 272 E CA 0.560 56.995 56.400 0.059 0.000 0.828 272 E CB 0.068 29.798 29.700 0.050 0.000 0.763 272 E HN 0.260 nan 8.360 nan 0.000 0.478 273 E N 0.944 121.200 120.200 0.093 0.000 2.422 273 E HA -0.020 4.332 4.350 0.003 0.000 0.267 273 E C 0.635 177.323 176.600 0.147 0.000 1.466 273 E CA 0.118 56.598 56.400 0.133 0.000 1.767 273 E CB -0.267 29.520 29.700 0.143 0.000 1.471 273 E HN 0.192 nan 8.360 nan 0.000 0.446 274 K N -1.343 119.133 120.400 0.125 0.000 1.424 274 K HA 0.011 4.333 4.320 0.003 0.000 0.093 274 K C 1.274 177.934 176.600 0.099 0.000 2.275 274 K CA -0.562 55.798 56.287 0.121 0.000 1.003 274 K CB -0.487 32.064 32.500 0.085 0.000 2.490 274 K HN -0.174 nan 8.250 nan 0.000 0.346 275 K N 1.281 121.729 120.400 0.080 0.000 2.281 275 K HA 0.018 4.339 4.320 0.003 0.000 0.203 275 K C 1.051 177.695 176.600 0.073 0.000 1.046 275 K CA 1.306 57.632 56.287 0.064 0.000 0.938 275 K CB 0.257 32.788 32.500 0.053 0.000 0.737 275 K HN 0.251 nan 8.250 nan 0.000 0.458 276 K N -1.254 119.201 120.400 0.092 0.000 2.473 276 K HA 0.057 4.379 4.320 0.003 0.000 0.183 276 K C 1.454 178.128 176.600 0.125 0.000 1.854 276 K CA 0.086 56.430 56.287 0.095 0.000 1.084 276 K CB 0.191 32.735 32.500 0.074 0.000 1.684 276 K HN -0.143 nan 8.250 nan 0.000 0.565 277 R N 0.729 121.317 120.500 0.145 0.000 2.075 277 R HA 0.125 4.466 4.340 0.003 0.000 0.232 277 R C 0.754 177.211 176.300 0.262 0.000 1.126 277 R CA 1.222 57.440 56.100 0.195 0.000 0.963 277 R CB -0.145 30.282 30.300 0.211 0.000 0.858 277 R HN -0.042 nan 8.270 nan 0.000 0.435 278 L N 1.217 122.590 121.223 0.250 0.000 3.035 278 L HA 0.313 4.655 4.340 0.003 0.000 0.232 278 L C 0.601 177.654 176.870 0.306 0.000 1.341 278 L CA 0.647 55.672 54.840 0.308 0.000 1.177 278 L CB 0.372 42.581 42.059 0.250 0.000 1.555 278 L HN 0.291 nan 8.230 nan 0.000 0.473 279 Q N -1.159 118.785 119.800 0.240 0.000 2.081 279 Q HA 0.293 4.635 4.340 0.003 0.000 0.220 279 Q C 1.320 177.406 176.000 0.143 0.000 0.775 279 Q CA 0.533 56.448 55.803 0.186 0.000 0.983 279 Q CB 0.731 29.551 28.738 0.136 0.000 1.188 279 Q HN 0.415 nan 8.270 nan 0.000 0.458 280 A N -0.322 122.598 122.820 0.167 0.000 2.303 280 A HA 0.178 4.500 4.320 0.003 0.000 0.217 280 A C 0.899 178.544 177.584 0.101 0.000 1.205 280 A CA -0.140 51.965 52.037 0.113 0.000 0.875 280 A CB -0.039 19.041 19.000 0.133 0.000 0.910 280 A HN 0.429 nan 8.150 nan 0.000 0.501 281 F N 0.660 120.597 119.950 -0.022 0.000 2.749 281 F HA 0.248 4.777 4.527 0.003 0.000 0.300 281 F C 1.072 176.692 175.800 -0.301 0.000 1.103 281 F CA -0.262 57.636 58.000 -0.170 0.000 1.342 281 F CB -0.037 38.798 39.000 -0.275 0.000 1.098 281 F HN 0.328 nan 8.300 nan 0.000 0.586 282 Q N 0.212 120.070 119.800 0.096 0.000 2.540 282 Q HA 0.306 4.648 4.340 0.003 0.000 0.256 282 Q C 1.077 177.011 176.000 -0.110 0.000 1.084 282 Q CA 1.199 57.043 55.803 0.069 0.000 0.956 282 Q CB 0.419 29.215 28.738 0.096 0.000 1.303 282 Q HN 0.558 nan 8.270 nan 0.000 0.509 283 G N 1.069 109.827 108.800 -0.070 0.000 2.144 283 G HA2 -0.261 3.700 3.960 0.003 0.000 0.218 283 G HA3 -0.261 3.700 3.960 0.003 0.000 0.218 283 G C -0.123 174.607 174.900 -0.282 0.000 0.988 283 G CA 0.336 45.319 45.100 -0.196 0.000 0.659 283 G HN 0.656 nan 8.290 nan 0.000 0.522 284 Y N -0.809 119.489 120.300 -0.002 0.000 2.447 284 Y HA 0.365 4.916 4.550 0.003 0.000 0.286 284 Y C 1.740 177.716 175.900 0.126 0.000 1.153 284 Y CA 0.660 58.770 58.100 0.017 0.000 1.241 284 Y CB -0.349 38.073 38.460 -0.062 0.000 1.284 284 Y HN 0.229 nan 8.280 nan 0.000 0.520 285 Q N 2.231 122.317 119.800 0.477 0.000 2.290 285 Q HA -0.176 4.166 4.340 0.003 0.000 0.356 285 Q C -0.074 176.030 176.000 0.173 0.000 1.183 285 Q CA 0.218 56.235 55.803 0.356 0.000 1.184 285 Q CB -0.823 28.075 28.738 0.266 0.000 1.368 285 Q HN 0.253 nan 8.270 nan 0.000 0.295 286 V N 4.694 124.694 119.914 0.143 0.000 2.621 286 V HA -0.105 4.016 4.120 0.003 0.000 0.300 286 V C 0.231 176.271 176.094 -0.092 0.000 1.031 286 V CA 1.093 63.389 62.300 -0.007 0.000 1.210 286 V CB 0.037 31.815 31.823 -0.075 0.000 0.864 286 V HN 0.795 nan 8.190 nan 0.000 0.477 287 N N 3.642 122.277 118.700 -0.109 0.000 2.774 287 N HA 0.269 5.011 4.740 0.003 0.000 0.264 287 N C 0.577 175.989 175.510 -0.163 0.000 1.415 287 N CA -0.147 52.834 53.050 -0.115 0.000 0.815 287 N CB 1.534 39.995 38.487 -0.042 0.000 1.514 287 N HN 0.312 nan 8.380 nan 0.000 0.523 288 S N -0.026 115.596 115.700 -0.131 0.000 2.407 288 S HA -0.156 4.316 4.470 0.003 0.000 0.235 288 S C 1.376 175.877 174.600 -0.165 0.000 1.036 288 S CA 1.252 59.356 58.200 -0.160 0.000 1.013 288 S CB -0.388 62.783 63.200 -0.049 0.000 0.820 288 S HN 0.509 nan 8.310 nan 0.000 0.476 289 K N 0.062 120.398 120.400 -0.106 0.000 2.218 289 K HA -0.119 4.203 4.320 0.003 0.000 0.205 289 K C 2.027 178.555 176.600 -0.120 0.000 1.046 289 K CA 1.629 57.864 56.287 -0.086 0.000 0.933 289 K CB -0.349 32.121 32.500 -0.051 0.000 0.728 289 K HN 0.418 nan 8.250 nan 0.000 0.454 290 T N 0.512 114.967 114.554 -0.165 0.000 2.814 290 T HA -0.004 4.348 4.350 0.003 0.000 0.254 290 T C 2.024 176.530 174.700 -0.323 0.000 1.037 290 T CA 0.921 62.908 62.100 -0.189 0.000 1.143 290 T CB -0.233 68.527 68.868 -0.181 0.000 0.866 290 T HN 0.259 nan 8.240 nan 0.000 0.431 291 A N 2.424 124.933 122.820 -0.519 0.000 1.940 291 A HA -0.280 4.042 4.320 0.003 0.000 0.221 291 A C 2.205 179.371 177.584 -0.696 0.000 1.190 291 A CA 2.027 53.473 52.037 -0.985 0.000 0.647 291 A CB -0.648 17.607 19.000 -1.243 0.000 0.821 291 A HN 0.517 nan 8.150 nan 0.000 0.457 292 K N -0.648 119.531 120.400 -0.369 0.000 2.020 292 K HA -0.139 4.182 4.320 0.003 0.000 0.212 292 K C 1.782 178.272 176.600 -0.183 0.000 1.050 292 K CA 1.771 57.935 56.287 -0.204 0.000 0.929 292 K CB -0.573 31.857 32.500 -0.115 0.000 0.714 292 K HN 0.382 nan 8.250 nan 0.000 0.443 293 V N 1.488 121.299 119.914 -0.173 0.000 2.759 293 V HA -0.103 4.019 4.120 0.003 0.000 0.256 293 V C 1.316 177.283 176.094 -0.211 0.000 1.080 293 V CA 0.883 63.087 62.300 -0.160 0.000 1.101 293 V CB -1.092 30.695 31.823 -0.060 0.000 0.698 293 V HN 0.289 nan 8.190 nan 0.000 0.477 294 A N 0.312 122.993 122.820 -0.232 0.000 2.429 294 A HA 0.578 4.899 4.320 0.003 0.000 0.242 294 A C 1.056 178.588 177.584 -0.085 0.000 1.088 294 A CA 0.334 52.261 52.037 -0.183 0.000 0.784 294 A CB -0.094 18.702 19.000 -0.340 0.000 1.038 294 A HN 0.582 nan 8.150 nan 0.000 0.501 295 A N 0.411 123.253 122.820 0.037 0.000 2.227 295 A HA 0.372 4.694 4.320 0.003 0.000 0.279 295 A C 1.607 179.325 177.584 0.223 0.000 1.367 295 A CA 0.862 52.956 52.037 0.095 0.000 0.824 295 A CB -0.646 18.422 19.000 0.112 0.000 1.214 295 A HN 1.061 nan 8.150 nan 0.000 0.514 296 S N -1.182 114.648 115.700 0.217 0.000 2.452 296 S HA 0.186 4.657 4.470 0.003 0.000 0.225 296 S C 2.210 176.969 174.600 0.265 0.000 1.057 296 S CA 0.663 59.019 58.200 0.259 0.000 0.949 296 S CB -0.628 62.661 63.200 0.148 0.000 0.836 296 S HN 1.068 nan 8.310 nan 0.000 0.518 297 A N 2.885 125.848 122.820 0.238 0.000 2.084 297 A HA -0.118 4.203 4.320 0.003 0.000 0.221 297 A C 0.980 178.765 177.584 0.334 0.000 1.161 297 A CA 0.497 52.716 52.037 0.302 0.000 0.653 297 A CB -1.484 17.751 19.000 0.390 0.000 0.802 297 A HN 0.795 nan 8.150 nan 0.000 0.457 298 W N 0.377 121.786 121.300 0.182 0.000 2.705 298 W HA 0.087 4.749 4.660 0.003 0.000 0.313 298 W C -0.467 176.132 176.519 0.133 0.000 0.884 298 W CA 0.936 58.368 57.345 0.146 0.000 1.041 298 W CB -0.312 29.196 29.460 0.079 0.000 1.066 298 W HN 0.280 nan 8.180 nan 0.000 0.529 299 T N 5.151 119.996 114.554 0.485 0.000 2.843 299 T HA 0.640 4.991 4.350 0.003 0.000 0.302 299 T C -1.734 173.262 174.700 0.493 0.000 1.232 299 T CA -0.722 61.458 62.100 0.132 0.000 1.009 299 T CB 1.399 70.178 68.868 -0.149 0.000 1.254 299 T HN 0.430 nan 8.240 nan 0.000 0.504 300 F N 3.112 123.147 119.950 0.143 0.000 2.540 300 F HA 0.827 5.355 4.527 0.003 0.000 0.317 300 F C -1.931 173.861 175.800 -0.013 0.000 1.104 300 F CA -1.285 56.799 58.000 0.140 0.000 0.913 300 F CB 1.246 40.377 39.000 0.218 0.000 1.170 300 F HN 0.457 nan 8.300 nan 0.000 0.450 301 L N 5.349 126.140 121.223 -0.720 0.000 2.323 301 L HA 0.657 4.998 4.340 0.003 0.000 0.265 301 L C -1.202 175.082 176.870 -0.977 0.000 1.012 301 L CA -0.629 53.776 54.840 -0.726 0.000 0.820 301 L CB 1.836 43.739 42.059 -0.260 0.000 1.334 301 L HN 0.722 nan 8.230 nan 0.000 0.427 302 H N 0.460 119.093 119.070 -0.729 0.000 3.136 302 H HA 0.097 4.655 4.556 0.003 0.000 0.313 302 H C -0.021 175.105 175.328 -0.338 0.000 1.103 302 H CA -0.675 55.069 56.048 -0.508 0.000 1.437 302 H CB 1.125 30.538 29.762 -0.582 0.000 2.063 302 H HN 0.759 nan 8.280 nan 0.000 0.495 303 C N 4.362 123.756 119.300 0.157 0.000 2.539 303 C HA 0.524 4.985 4.460 0.003 0.000 0.271 303 C C 1.093 176.174 174.990 0.152 0.000 1.412 303 C CA 0.044 59.114 59.018 0.087 0.000 1.729 303 C CB -2.092 25.665 27.740 0.029 0.000 1.739 303 C HN 0.669 nan 8.230 nan 0.000 0.570 304 L N -1.701 119.713 121.223 0.318 0.000 0.585 304 L HA -0.104 4.238 4.340 0.003 0.000 0.356 304 L C -2.511 174.461 176.870 0.170 0.000 0.963 304 L CA -0.142 54.717 54.840 0.033 0.000 1.223 304 L CB -0.852 41.182 42.059 -0.042 0.000 0.011 304 L HN 0.082 nan 8.230 nan 0.000 0.091 305 P HA 0.386 nan 4.420 nan 0.000 0.284 305 P C -0.266 176.995 177.300 -0.064 0.000 1.287 305 P CA -0.729 62.367 63.100 -0.006 0.000 0.824 305 P CB 0.912 32.611 31.700 -0.002 0.000 1.180 306 R N 1.447 121.870 120.500 -0.127 0.000 2.785 306 R HA -0.231 4.111 4.340 0.003 0.000 0.172 306 R C -0.323 175.878 176.300 -0.165 0.000 0.624 306 R CA 1.968 57.906 56.100 -0.270 0.000 0.819 306 R CB -0.950 29.186 30.300 -0.273 0.000 0.567 306 R HN 0.479 nan 8.270 nan 0.000 0.475 307 K N -3.058 117.249 120.400 -0.155 0.000 3.874 307 K HA -0.066 4.255 4.320 0.003 0.000 0.405 307 K C -2.340 174.167 176.600 -0.155 0.000 1.165 307 K CA 0.705 56.908 56.287 -0.140 0.000 1.023 307 K CB -1.458 30.973 32.500 -0.114 0.000 1.543 307 K HN 0.468 nan 8.250 nan 0.000 0.427 308 P HA -0.170 nan 4.420 nan 0.000 0.231 308 P C 0.975 178.204 177.300 -0.119 0.000 1.154 308 P CA 1.140 64.171 63.100 -0.114 0.000 0.762 308 P CB 0.323 31.968 31.700 -0.092 0.000 0.790 309 E N 0.216 120.286 120.200 -0.217 0.000 2.072 309 E HA -0.150 4.201 4.350 0.003 0.000 0.191 309 E C 1.392 177.785 176.600 -0.344 0.000 0.985 309 E CA 1.014 57.209 56.400 -0.343 0.000 0.801 309 E CB -0.410 28.923 29.700 -0.612 0.000 0.750 309 E HN 0.399 nan 8.360 nan 0.000 0.452 310 E N 0.256 120.270 120.200 -0.312 0.000 2.815 310 E HA 0.234 4.586 4.350 0.003 0.000 0.211 310 E C -0.512 176.163 176.600 0.124 0.000 1.004 310 E CA -0.520 55.876 56.400 -0.006 0.000 1.173 310 E CB 0.457 30.110 29.700 -0.079 0.000 1.163 310 E HN -0.025 nan 8.360 nan 0.000 0.449 311 V N 1.282 121.242 119.914 0.077 0.000 2.705 311 V HA 0.107 4.229 4.120 0.003 0.000 0.251 311 V C -2.253 173.872 176.094 0.052 0.000 1.810 311 V CA -0.556 61.793 62.300 0.082 0.000 0.845 311 V CB 1.568 33.509 31.823 0.198 0.000 1.357 311 V HN 0.410 nan 8.190 nan 0.000 0.462 312 D N 3.864 124.292 120.400 0.046 0.000 2.332 312 D HA 0.437 5.079 4.640 0.003 0.000 0.252 312 D C 0.500 176.877 176.300 0.128 0.000 1.050 312 D CA -0.378 53.654 54.000 0.054 0.000 0.970 312 D CB 1.156 41.981 40.800 0.041 0.000 1.141 312 D HN 0.487 nan 8.370 nan 0.000 0.485 313 D N 0.007 120.501 120.400 0.156 0.000 2.221 313 D HA -0.153 4.488 4.640 0.003 0.000 0.204 313 D C 1.099 177.617 176.300 0.363 0.000 0.982 313 D CA 0.907 55.128 54.000 0.367 0.000 0.857 313 D CB -0.070 40.852 40.800 0.204 0.000 0.934 313 D HN 0.412 nan 8.370 nan 0.000 0.475 314 D N 0.275 120.791 120.400 0.194 0.000 2.126 314 D HA -0.136 4.506 4.640 0.003 0.000 0.190 314 D C 2.197 178.610 176.300 0.189 0.000 1.001 314 D CA 0.875 54.971 54.000 0.160 0.000 0.841 314 D CB -0.285 40.566 40.800 0.087 0.000 0.949 314 D HN 0.156 nan 8.370 nan 0.000 0.446 315 V N 0.716 120.708 119.914 0.131 0.000 2.251 315 V HA -0.167 3.955 4.120 0.003 0.000 0.237 315 V C 2.155 178.371 176.094 0.203 0.000 1.040 315 V CA 1.055 63.400 62.300 0.074 0.000 1.005 315 V CB -0.778 30.890 31.823 -0.258 0.000 0.645 315 V HN -0.001 nan 8.190 nan 0.000 0.458 316 F N 0.483 120.446 119.950 0.020 0.000 2.079 316 F HA -0.341 4.187 4.527 0.003 0.000 0.296 316 F C 2.007 177.730 175.800 -0.128 0.000 1.084 316 F CA 2.283 60.304 58.000 0.036 0.000 1.236 316 F CB -0.409 38.516 39.000 -0.126 0.000 0.984 316 F HN 0.263 nan 8.300 nan 0.000 0.488 317 Y N -0.781 119.795 120.300 0.461 0.000 2.457 317 Y HA 0.203 4.755 4.550 0.003 0.000 0.263 317 Y C 1.387 177.421 175.900 0.223 0.000 1.164 317 Y CA 0.355 58.666 58.100 0.352 0.000 1.274 317 Y CB -0.498 38.141 38.460 0.299 0.000 1.097 317 Y HN -0.065 nan 8.280 nan 0.000 0.523 318 S N 3.119 118.999 115.700 0.300 0.000 2.549 318 S HA 0.004 4.476 4.470 0.003 0.000 0.286 318 S C -1.161 173.512 174.600 0.123 0.000 1.314 318 S CA -1.208 57.120 58.200 0.214 0.000 1.062 318 S CB 0.745 64.103 63.200 0.264 0.000 0.865 318 S HN 0.156 nan 8.310 nan 0.000 0.498 319 P HA -0.040 nan 4.420 nan 0.000 0.234 319 P C 0.710 177.965 177.300 -0.076 0.000 1.162 319 P CA 0.506 63.618 63.100 0.020 0.000 0.759 319 P CB 0.122 31.829 31.700 0.011 0.000 0.813 320 R N 0.353 120.749 120.500 -0.173 0.000 2.300 320 R HA 0.087 4.429 4.340 0.003 0.000 0.199 320 R C 0.850 177.002 176.300 -0.247 0.000 0.920 320 R CA 0.180 56.021 56.100 -0.433 0.000 1.046 320 R CB -0.494 29.108 30.300 -1.164 0.000 0.984 320 R HN 0.171 nan 8.270 nan 0.000 0.493 321 S N 0.008 115.688 115.700 -0.033 0.000 2.499 321 S HA 0.238 4.710 4.470 0.003 0.000 0.279 321 S C 0.460 174.998 174.600 -0.103 0.000 1.219 321 S CA -0.705 57.515 58.200 0.034 0.000 1.062 321 S CB 0.816 64.093 63.200 0.127 0.000 0.978 321 S HN 0.224 nan 8.310 nan 0.000 0.489 322 L N 4.445 125.563 121.223 -0.175 0.000 2.912 322 L HA 0.237 4.578 4.340 0.003 0.000 0.240 322 L C 1.447 178.174 176.870 -0.238 0.000 1.262 322 L CA -0.452 54.299 54.840 -0.150 0.000 1.058 322 L CB -0.527 41.454 42.059 -0.131 0.000 1.383 322 L HN 0.544 nan 8.230 nan 0.000 0.512 323 V N 0.199 119.855 119.914 -0.430 0.000 2.231 323 V HA -0.340 3.782 4.120 0.003 0.000 0.250 323 V C 2.232 177.993 176.094 -0.555 0.000 1.058 323 V CA 2.408 64.284 62.300 -0.707 0.000 1.022 323 V CB -0.590 30.457 31.823 -1.294 0.000 0.640 323 V HN 0.366 nan 8.190 nan 0.000 0.445 324 F N -0.233 119.605 119.950 -0.187 0.000 2.128 324 F HA 0.009 4.537 4.527 0.002 0.000 0.295 324 F C 0.155 175.926 175.800 -0.049 0.000 1.100 324 F CA 1.362 59.310 58.000 -0.087 0.000 1.260 324 F CB -2.218 36.758 39.000 -0.039 0.000 1.009 324 F HN 0.275 nan 8.300 nan 0.000 0.476 325 P HA -0.181 nan 4.420 nan 0.000 0.217 325 P C 1.455 178.789 177.300 0.057 0.000 1.150 325 P CA 1.577 64.737 63.100 0.101 0.000 0.832 325 P CB -0.030 31.715 31.700 0.074 0.000 0.787 326 E N -0.117 120.072 120.200 -0.018 0.000 2.005 326 E HA -0.257 4.095 4.350 0.003 0.000 0.198 326 E C 2.010 178.595 176.600 -0.025 0.000 1.010 326 E CA 1.476 57.848 56.400 -0.048 0.000 0.825 326 E CB -0.697 28.920 29.700 -0.138 0.000 0.769 326 E HN 0.010 nan 8.360 nan 0.000 0.456 327 A N 1.256 124.048 122.820 -0.047 0.000 1.896 327 A HA -0.382 3.940 4.320 0.003 0.000 0.220 327 A C 2.111 179.707 177.584 0.019 0.000 1.206 327 A CA 2.447 54.475 52.037 -0.016 0.000 0.647 327 A CB -1.101 17.904 19.000 0.008 0.000 0.828 327 A HN 0.604 nan 8.150 nan 0.000 0.455 328 E N -0.128 120.111 120.200 0.065 0.000 2.021 328 E HA -0.287 4.064 4.350 0.003 0.000 0.200 328 E C 1.834 178.465 176.600 0.053 0.000 1.015 328 E CA 1.724 58.165 56.400 0.069 0.000 0.824 328 E CB -0.442 29.346 29.700 0.146 0.000 0.762 328 E HN 0.775 nan 8.360 nan 0.000 0.454 329 N N -0.077 118.706 118.700 0.139 0.000 2.182 329 N HA -0.224 4.517 4.740 0.003 0.000 0.192 329 N C 1.820 177.376 175.510 0.077 0.000 1.007 329 N CA 0.732 53.900 53.050 0.196 0.000 0.873 329 N CB -0.103 38.486 38.487 0.170 0.000 0.998 329 N HN 0.114 nan 8.380 nan 0.000 0.436 330 R N 1.430 121.932 120.500 0.002 0.000 2.165 330 R HA -0.207 4.135 4.340 0.003 0.000 0.254 330 R C 2.031 178.296 176.300 -0.059 0.000 1.153 330 R CA 1.332 57.413 56.100 -0.032 0.000 0.971 330 R CB -0.592 29.682 30.300 -0.043 0.000 0.878 330 R HN 0.434 nan 8.270 nan 0.000 0.449 331 K N -0.503 119.801 120.400 -0.160 0.000 1.984 331 K HA -0.169 4.153 4.320 0.003 0.000 0.209 331 K C 2.232 178.671 176.600 -0.268 0.000 1.046 331 K CA 1.718 57.819 56.287 -0.309 0.000 0.934 331 K CB -0.302 31.846 32.500 -0.588 0.000 0.717 331 K HN 0.165 nan 8.250 nan 0.000 0.438 332 W N 1.226 122.537 121.300 0.019 0.000 2.338 332 W HA -0.232 4.429 4.660 0.002 0.000 0.304 332 W C 2.540 179.070 176.519 0.018 0.000 1.212 332 W CA 1.482 58.838 57.345 0.018 0.000 1.264 332 W CB -0.900 28.579 29.460 0.031 0.000 1.142 332 W HN 0.318 nan 8.180 nan 0.000 0.512 333 T N -0.530 114.152 114.554 0.212 0.000 2.643 333 T HA -0.291 4.060 4.350 0.003 0.000 0.264 333 T C 1.701 176.449 174.700 0.081 0.000 1.045 333 T CA 1.364 63.542 62.100 0.129 0.000 1.155 333 T CB -1.021 67.889 68.868 0.071 0.000 0.863 333 T HN 0.011 nan 8.240 nan 0.000 0.420 334 I N 1.387 121.983 120.570 0.044 0.000 2.248 334 I HA -0.154 4.018 4.170 0.003 0.000 0.248 334 I C 2.499 178.651 176.117 0.058 0.000 1.107 334 I CA 1.224 62.547 61.300 0.038 0.000 1.373 334 I CB -0.497 37.514 38.000 0.019 0.000 1.055 334 I HN 0.302 nan 8.210 nan 0.000 0.418 335 M N -0.422 119.208 119.600 0.050 0.000 2.066 335 M HA -0.233 4.248 4.480 0.003 0.000 0.259 335 M C 2.396 178.718 176.300 0.038 0.000 1.074 335 M CA 2.294 57.617 55.300 0.038 0.000 1.114 335 M CB -0.717 31.911 32.600 0.048 0.000 1.306 335 M HN 0.363 nan 8.290 nan 0.000 0.411 336 A N 0.100 122.962 122.820 0.069 0.000 1.915 336 A HA -0.201 4.121 4.320 0.003 0.000 0.220 336 A C 2.207 179.837 177.584 0.077 0.000 1.198 336 A CA 2.396 54.471 52.037 0.064 0.000 0.647 336 A CB -1.416 17.643 19.000 0.098 0.000 0.825 336 A HN 0.354 nan 8.150 nan 0.000 0.456 337 V N -0.078 119.880 119.914 0.073 0.000 2.250 337 V HA -0.389 3.732 4.120 0.003 0.000 0.250 337 V C 2.721 178.859 176.094 0.073 0.000 1.060 337 V CA 2.339 64.677 62.300 0.062 0.000 1.030 337 V CB -0.797 31.050 31.823 0.041 0.000 0.643 337 V HN 0.550 nan 8.190 nan 0.000 0.445 338 M N -0.359 119.291 119.600 0.083 0.000 2.084 338 M HA -0.136 4.345 4.480 0.003 0.000 0.259 338 M C 2.319 178.650 176.300 0.052 0.000 1.072 338 M CA 1.722 57.085 55.300 0.105 0.000 1.107 338 M CB -1.461 31.242 32.600 0.171 0.000 1.299 338 M HN 0.278 nan 8.290 nan 0.000 0.413 339 V N 0.249 120.159 119.914 -0.006 0.000 2.428 339 V HA -0.306 3.815 4.120 0.003 0.000 0.255 339 V C 2.560 178.683 176.094 0.049 0.000 1.080 339 V CA 1.989 64.266 62.300 -0.039 0.000 1.083 339 V CB -1.100 30.646 31.823 -0.128 0.000 0.665 339 V HN 0.454 nan 8.190 nan 0.000 0.461 340 S N 0.208 115.961 115.700 0.088 0.000 2.355 340 S HA -0.018 4.453 4.470 0.003 0.000 0.222 340 S C 1.640 176.282 174.600 0.069 0.000 1.031 340 S CA 1.621 59.893 58.200 0.121 0.000 0.993 340 S CB -0.213 63.066 63.200 0.130 0.000 0.859 340 S HN 0.635 nan 8.310 nan 0.000 0.453 341 L N 0.102 121.366 121.223 0.069 0.000 2.567 341 L HA 0.307 4.648 4.340 0.003 0.000 0.225 341 L C 1.196 178.101 176.870 0.057 0.000 1.119 341 L CA 0.363 55.240 54.840 0.062 0.000 0.871 341 L CB -0.351 41.752 42.059 0.073 0.000 1.036 341 L HN 0.199 nan 8.230 nan 0.000 0.459 342 L N -0.533 120.724 121.223 0.057 0.000 2.701 342 L HA 0.244 4.585 4.340 0.003 0.000 0.238 342 L C 0.403 177.295 176.870 0.036 0.000 1.106 342 L CA 0.109 54.979 54.840 0.050 0.000 0.898 342 L CB 0.547 42.642 42.059 0.059 0.000 1.188 342 L HN 0.228 nan 8.230 nan 0.000 0.508 343 T N -5.145 109.435 114.554 0.043 0.000 2.887 343 T HA 0.342 4.693 4.350 0.003 0.000 0.292 343 T C -0.164 174.584 174.700 0.079 0.000 1.087 343 T CA -0.666 61.468 62.100 0.057 0.000 1.009 343 T CB 2.247 71.153 68.868 0.065 0.000 1.203 343 T HN -0.264 nan 8.240 nan 0.000 0.518 344 D N -1.093 119.356 120.400 0.081 0.000 2.369 344 D HA 0.144 4.786 4.640 0.003 0.000 0.211 344 D C 1.120 177.473 176.300 0.088 0.000 1.077 344 D CA -0.150 53.888 54.000 0.063 0.000 0.842 344 D CB -0.233 40.587 40.800 0.033 0.000 0.947 344 D HN 0.528 nan 8.370 nan 0.000 0.509 345 Y N 2.321 122.617 120.300 -0.007 0.000 1.373 345 Y HA -0.434 4.117 4.550 0.002 0.000 0.099 345 Y C 0.728 176.613 175.900 -0.025 0.000 0.672 345 Y CA 1.987 60.075 58.100 -0.020 0.000 0.421 345 Y CB -0.659 37.785 38.460 -0.027 0.000 0.554 345 Y HN 0.057 nan 8.280 nan 0.000 0.766 346 S N -0.862 114.581 115.700 -0.427 0.000 2.685 346 S HA -0.035 4.436 4.470 0.003 0.000 0.857 346 S C -2.967 171.082 174.600 -0.917 0.000 0.752 346 S CA -0.403 57.502 58.200 -0.491 0.000 1.596 346 S CB -1.133 61.863 63.200 -0.339 0.000 1.147 346 S HN 0.417 nan 8.310 nan 0.000 0.347 347 P HA 0.154 nan 4.420 nan 0.000 0.261 347 P C -0.373 176.727 177.300 -0.332 0.000 1.203 347 P CA 0.248 62.986 63.100 -0.604 0.000 0.767 347 P CB 0.387 31.184 31.700 -1.505 0.000 0.785 348 Q N 4.302 124.015 119.800 -0.145 0.000 2.259 348 Q HA 0.554 4.895 4.340 0.003 0.000 0.249 348 Q C -0.747 175.307 176.000 0.090 0.000 0.914 348 Q CA -0.713 55.078 55.803 -0.019 0.000 0.904 348 Q CB 0.455 29.203 28.738 0.016 0.000 1.213 348 Q HN 0.373 nan 8.270 nan 0.000 0.428 349 L N 1.775 123.067 121.223 0.114 0.000 1.161 349 L HA -0.130 4.212 4.340 0.003 0.000 0.421 349 L C -1.458 175.550 176.870 0.229 0.000 1.003 349 L CA 0.487 55.387 54.840 0.101 0.000 1.159 349 L CB -0.735 41.352 42.059 0.047 0.000 1.272 349 L HN 0.861 nan 8.230 nan 0.000 0.727 350 Q N 3.416 123.247 119.800 0.051 0.000 2.283 350 Q HA 0.142 4.483 4.340 0.003 0.000 0.301 350 Q C 0.139 175.980 176.000 -0.265 0.000 1.063 350 Q CA 0.487 56.257 55.803 -0.055 0.000 0.952 350 Q CB 0.491 29.150 28.738 -0.131 0.000 1.166 350 Q HN 0.686 nan 8.270 nan 0.000 0.381 351 K N 3.531 123.473 120.400 -0.764 0.000 2.561 351 K HA 0.037 4.358 4.320 0.003 0.000 0.280 351 K C -2.148 173.935 176.600 -0.861 0.000 0.975 351 K CA -0.925 54.386 56.287 -1.628 0.000 1.024 351 K CB 0.202 31.579 32.500 -1.872 0.000 0.883 351 K HN 0.468 nan 8.250 nan 0.000 0.496 352 P HA 0.056 nan 4.420 nan 0.000 0.274 352 P C -1.467 175.310 177.300 -0.871 0.000 1.246 352 P CA -0.360 62.305 63.100 -0.725 0.000 0.795 352 P CB 0.531 31.803 31.700 -0.713 0.000 1.006 353 K N 1.778 121.818 120.400 -0.601 0.000 2.285 353 K HA 0.290 4.611 4.320 0.003 0.000 0.286 353 K C -0.884 175.451 176.600 -0.441 0.000 1.072 353 K CA -0.178 55.853 56.287 -0.426 0.000 0.913 353 K CB -0.099 32.262 32.500 -0.233 0.000 1.067 353 K HN 0.171 nan 8.250 nan 0.000 0.479 354 F N 0.000 119.937 119.950 -0.021 0.000 2.286 354 F HA 0.000 4.528 4.527 0.002 0.000 0.279 354 F CA 0.000 58.026 58.000 0.044 0.000 1.383 354 F CB 0.000 39.088 39.000 0.147 0.000 1.145 354 F HN 0.000 nan 8.300 nan 0.000 0.574