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 2wi1_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVEK 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.623 176.600 0.039 0.000 1.382 16 E CA 0.000 56.415 56.400 0.025 0.000 0.976 16 E CB 0.000 29.707 29.700 0.012 0.000 0.812 17 V N 2.930 122.853 119.914 0.015 0.000 2.357 17 V HA 0.553 4.673 4.120 0.000 0.000 0.284 17 V C -0.623 175.448 176.094 -0.038 0.000 1.018 17 V CA -0.581 61.726 62.300 0.012 0.000 0.841 17 V CB 0.968 32.787 31.823 -0.006 0.000 0.991 17 V HN 0.486 nan 8.190 nan 0.000 0.437 18 E N 2.509 122.692 120.200 -0.029 0.000 2.249 18 E HA 0.511 4.861 4.350 0.000 0.000 0.280 18 E C -0.482 175.912 176.600 -0.343 0.000 1.016 18 E CA -0.374 55.901 56.400 -0.209 0.000 0.830 18 E CB 1.513 31.086 29.700 -0.212 0.000 1.081 18 E HN 0.650 nan 8.360 nan 0.000 0.395 19 T N 2.912 117.137 114.554 -0.549 0.000 2.823 19 T HA 0.529 4.879 4.350 0.000 0.000 0.279 19 T C -0.817 173.356 174.700 -0.880 0.000 0.998 19 T CA -0.540 61.240 62.100 -0.532 0.000 0.994 19 T CB 0.389 69.059 68.868 -0.329 0.000 0.960 19 T HN 0.208 nan 8.240 nan 0.000 0.448 20 F N 0.786 120.321 119.950 -0.690 0.000 2.588 20 F HA 0.684 5.211 4.527 0.000 0.000 0.314 20 F C 0.305 175.616 175.800 -0.815 0.000 1.069 20 F CA -1.320 56.176 58.000 -0.839 0.000 0.931 20 F CB 1.479 39.615 39.000 -1.440 0.000 1.260 20 F HN 0.632 nan 8.300 nan 0.000 0.465 21 A N 1.872 124.526 122.820 -0.277 0.000 2.331 21 A HA 0.614 4.934 4.320 0.000 0.000 0.283 21 A C -0.854 176.703 177.584 -0.045 0.000 1.142 21 A CA -0.384 51.560 52.037 -0.155 0.000 0.812 21 A CB -0.088 18.894 19.000 -0.030 0.000 1.074 21 A HN 0.526 nan 8.150 nan 0.000 0.497 22 F N 1.201 121.264 119.950 0.188 0.000 2.563 22 F HA 0.085 4.612 4.527 -0.000 0.000 0.363 22 F C 1.471 177.368 175.800 0.162 0.000 1.123 22 F CA 0.843 59.019 58.000 0.293 0.000 1.307 22 F CB 0.445 39.586 39.000 0.236 0.000 1.115 22 F HN 0.627 nan 8.300 nan 0.000 0.592 23 Q N 1.643 121.648 119.800 0.341 0.000 2.414 23 Q HA 0.087 4.427 4.340 0.000 0.000 0.288 23 Q C 1.274 177.366 176.000 0.154 0.000 1.086 23 Q CA 0.240 56.157 55.803 0.191 0.000 0.943 23 Q CB 0.431 29.255 28.738 0.142 0.000 1.282 23 Q HN 0.857 nan 8.270 nan 0.000 0.438 24 A N 2.615 125.490 122.820 0.093 0.000 1.917 24 A HA -0.283 4.037 4.320 0.000 0.000 0.219 24 A C 1.689 179.284 177.584 0.019 0.000 1.182 24 A CA 2.094 54.164 52.037 0.056 0.000 0.633 24 A CB -0.350 18.670 19.000 0.034 0.000 0.819 24 A HN 0.824 nan 8.150 nan 0.000 0.448 25 E N -0.277 119.928 120.200 0.007 0.000 2.072 25 E HA -0.104 4.246 4.350 0.000 0.000 0.191 25 E C 1.733 178.283 176.600 -0.083 0.000 0.985 25 E CA 1.093 57.473 56.400 -0.032 0.000 0.801 25 E CB -0.377 29.307 29.700 -0.026 0.000 0.750 25 E HN 0.564 nan 8.360 nan 0.000 0.452 26 I N 1.336 121.854 120.570 -0.088 0.000 2.163 26 I HA -0.252 3.918 4.170 0.000 0.000 0.243 26 I C 2.244 178.178 176.117 -0.304 0.000 1.085 26 I CA 1.484 62.640 61.300 -0.239 0.000 1.347 26 I CB -1.201 36.710 38.000 -0.147 0.000 1.044 26 I HN 0.079 nan 8.210 nan 0.000 0.408 27 A N -0.378 122.352 122.820 -0.151 0.000 1.940 27 A HA -0.275 4.045 4.320 0.000 0.000 0.219 27 A C 2.261 179.754 177.584 -0.152 0.000 1.176 27 A CA 1.801 53.739 52.037 -0.165 0.000 0.631 27 A CB -0.683 18.343 19.000 0.043 0.000 0.814 27 A HN 0.579 nan 8.150 nan 0.000 0.446 28 Q N -1.234 118.501 119.800 -0.109 0.000 2.083 28 Q HA -0.069 4.271 4.340 0.000 0.000 0.198 28 Q C 2.091 178.022 176.000 -0.114 0.000 0.969 28 Q CA 1.176 56.924 55.803 -0.092 0.000 0.838 28 Q CB -0.335 28.363 28.738 -0.067 0.000 0.900 28 Q HN 0.579 nan 8.270 nan 0.000 0.436 29 L N 0.831 121.966 121.223 -0.147 0.000 1.971 29 L HA -0.238 4.102 4.340 0.000 0.000 0.215 29 L C 2.160 178.944 176.870 -0.143 0.000 1.072 29 L CA 1.934 56.694 54.840 -0.134 0.000 0.758 29 L CB -0.456 41.477 42.059 -0.210 0.000 0.889 29 L HN 0.251 nan 8.230 nan 0.000 0.433 30 M N -1.550 117.895 119.600 -0.258 0.000 2.144 30 M HA -0.251 4.229 4.480 0.000 0.000 0.260 30 M C 2.397 178.600 176.300 -0.162 0.000 1.067 30 M CA 1.954 57.096 55.300 -0.264 0.000 1.095 30 M CB -0.657 31.640 32.600 -0.504 0.000 1.365 30 M HN 0.305 nan 8.290 nan 0.000 0.406 31 S N 0.887 116.508 115.700 -0.132 0.000 2.356 31 S HA -0.091 4.379 4.470 0.000 0.000 0.223 31 S C 1.786 176.365 174.600 -0.035 0.000 1.032 31 S CA 1.102 59.261 58.200 -0.069 0.000 1.005 31 S CB -0.295 62.871 63.200 -0.056 0.000 0.867 31 S HN 0.470 nan 8.310 nan 0.000 0.449 32 L N 1.000 122.198 121.223 -0.042 0.000 2.012 32 L HA -0.092 4.248 4.340 0.000 0.000 0.210 32 L C 2.040 178.912 176.870 0.004 0.000 1.073 32 L CA 1.535 56.360 54.840 -0.025 0.000 0.748 32 L CB -0.292 41.738 42.059 -0.049 0.000 0.891 32 L HN 0.326 nan 8.230 nan 0.000 0.431 33 I N -0.204 120.375 120.570 0.014 0.000 2.179 33 I HA -0.338 3.832 4.170 0.000 0.000 0.242 33 I C 2.327 178.476 176.117 0.053 0.000 1.088 33 I CA 1.607 62.933 61.300 0.043 0.000 1.357 33 I CB -0.154 37.887 38.000 0.069 0.000 1.051 33 I HN 0.260 nan 8.210 nan 0.000 0.409 34 I N 0.592 121.189 120.570 0.045 0.000 2.614 34 I HA -0.232 3.938 4.170 0.000 0.000 0.258 34 I C 1.616 177.770 176.117 0.062 0.000 1.189 34 I CA 1.077 62.414 61.300 0.063 0.000 1.462 34 I CB -0.194 37.836 38.000 0.050 0.000 1.092 34 I HN 0.333 nan 8.210 nan 0.000 0.442 35 N N -0.896 117.835 118.700 0.053 0.000 2.257 35 N HA 0.078 4.818 4.740 0.000 0.000 0.200 35 N C 0.274 175.838 175.510 0.091 0.000 1.163 35 N CA 0.262 53.351 53.050 0.064 0.000 0.891 35 N CB 0.556 39.068 38.487 0.041 0.000 1.067 35 N HN 0.039 nan 8.380 nan 0.000 0.497 36 T N 1.972 116.579 114.554 0.087 0.000 2.799 36 T HA 0.080 4.430 4.350 0.000 0.000 0.296 36 T C -0.056 174.759 174.700 0.193 0.000 0.947 36 T CA -0.260 61.915 62.100 0.124 0.000 1.141 36 T CB -0.009 68.908 68.868 0.082 0.000 0.891 36 T HN 0.013 nan 8.240 nan 0.000 0.533 37 F N 5.235 125.244 119.950 0.099 0.000 2.590 37 F HA 0.278 4.805 4.527 0.000 0.000 0.389 37 F C -0.406 175.514 175.800 0.201 0.000 1.049 37 F CA -0.243 57.826 58.000 0.115 0.000 1.199 37 F CB -0.054 38.991 39.000 0.074 0.000 1.058 37 F HN 0.577 nan 8.300 nan 0.000 0.556 38 Y N 4.918 124.882 120.300 -0.560 0.000 2.264 38 Y HA 0.204 4.754 4.550 -0.000 0.000 0.321 38 Y C 0.022 175.669 175.900 -0.421 0.000 1.199 38 Y CA -0.644 57.238 58.100 -0.364 0.000 1.175 38 Y CB 0.993 39.390 38.460 -0.106 0.000 1.213 38 Y HN 0.526 nan 8.280 nan 0.000 0.414 39 S N 2.738 117.950 115.700 -0.813 0.000 2.470 39 S HA -0.076 4.394 4.470 0.000 0.000 0.225 39 S C 0.927 175.311 174.600 -0.359 0.000 1.006 39 S CA 0.488 58.373 58.200 -0.526 0.000 0.934 39 S CB -0.119 62.856 63.200 -0.375 0.000 0.778 39 S HN 0.751 nan 8.310 nan 0.000 0.517 40 N N 1.761 120.095 118.700 -0.609 0.000 3.243 40 N HA 0.070 4.810 4.740 0.000 0.000 0.310 40 N C 0.535 176.070 175.510 0.041 0.000 1.313 40 N CA -0.081 52.797 53.050 -0.286 0.000 1.204 40 N CB 0.014 38.292 38.487 -0.349 0.000 1.483 40 N HN 0.308 nan 8.380 nan 0.000 0.553 41 K N 0.302 120.760 120.400 0.098 0.000 2.442 41 K HA -0.130 4.190 4.320 0.000 0.000 0.198 41 K C 1.563 178.266 176.600 0.173 0.000 1.042 41 K CA 0.793 57.186 56.287 0.176 0.000 0.958 41 K CB 0.174 32.757 32.500 0.140 0.000 0.766 41 K HN 0.582 nan 8.250 nan 0.000 0.474 42 E N 1.339 121.631 120.200 0.153 0.000 2.347 42 E HA -0.157 4.193 4.350 0.000 0.000 0.196 42 E C 1.632 178.113 176.600 -0.198 0.000 1.008 42 E CA 0.741 57.173 56.400 0.053 0.000 0.852 42 E CB -0.501 29.310 29.700 0.186 0.000 0.783 42 E HN 0.365 nan 8.360 nan 0.000 0.505 43 I N 0.343 120.826 120.570 -0.145 0.000 2.850 43 I HA -0.131 4.039 4.170 0.000 0.000 0.266 43 I C 2.203 178.141 176.117 -0.299 0.000 1.257 43 I CA 0.600 61.711 61.300 -0.315 0.000 1.465 43 I CB -1.250 36.634 38.000 -0.193 0.000 1.091 43 I HN 0.180 nan 8.210 nan 0.000 0.467 44 F N 0.653 120.472 119.950 -0.219 0.000 2.161 44 F HA -0.142 4.386 4.527 0.001 0.000 0.300 44 F C 1.911 177.578 175.800 -0.222 0.000 1.089 44 F CA 1.364 59.227 58.000 -0.228 0.000 1.282 44 F CB -0.896 37.938 39.000 -0.276 0.000 1.010 44 F HN 0.174 nan 8.300 nan 0.000 0.485 45 L N 1.086 121.324 121.223 -1.641 0.000 2.131 45 L HA 0.040 4.380 4.340 0.000 0.000 0.206 45 L C 2.767 179.327 176.870 -0.516 0.000 1.087 45 L CA 1.476 55.603 54.840 -1.189 0.000 0.767 45 L CB -0.998 40.392 42.059 -1.114 0.000 0.917 45 L HN 0.264 nan 8.230 nan 0.000 0.441 46 R N -0.609 119.627 120.500 -0.441 0.000 2.091 46 R HA -0.177 4.163 4.340 0.000 0.000 0.238 46 R C 1.963 178.148 176.300 -0.191 0.000 1.136 46 R CA 1.675 57.619 56.100 -0.259 0.000 0.959 46 R CB -0.050 30.067 30.300 -0.305 0.000 0.856 46 R HN 0.383 nan 8.270 nan 0.000 0.437 47 E N 0.649 120.727 120.200 -0.202 0.000 2.072 47 E HA -0.146 4.204 4.350 0.000 0.000 0.190 47 E C 2.179 178.720 176.600 -0.098 0.000 0.982 47 E CA 0.900 57.223 56.400 -0.129 0.000 0.803 47 E CB -0.232 29.400 29.700 -0.114 0.000 0.755 47 E HN 0.406 nan 8.360 nan 0.000 0.453 48 L N 0.641 121.796 121.223 -0.112 0.000 1.994 48 L HA -0.157 4.183 4.340 0.000 0.000 0.208 48 L C 2.663 179.491 176.870 -0.070 0.000 1.071 48 L CA 1.043 55.842 54.840 -0.068 0.000 0.745 48 L CB -0.567 41.459 42.059 -0.055 0.000 0.892 48 L HN 0.073 nan 8.230 nan 0.000 0.431 49 I N -0.345 120.167 120.570 -0.097 0.000 2.145 49 I HA -0.382 3.788 4.170 0.000 0.000 0.244 49 I C 2.887 178.979 176.117 -0.042 0.000 1.075 49 I CA 1.852 63.113 61.300 -0.065 0.000 1.332 49 I CB -0.363 37.596 38.000 -0.070 0.000 1.033 49 I HN 0.310 nan 8.210 nan 0.000 0.410 50 S N 0.876 116.547 115.700 -0.048 0.000 2.402 50 S HA -0.155 4.315 4.470 0.000 0.000 0.229 50 S C 1.786 176.367 174.600 -0.032 0.000 1.021 50 S CA 1.452 59.635 58.200 -0.027 0.000 0.974 50 S CB -0.306 62.872 63.200 -0.037 0.000 0.800 50 S HN 0.393 nan 8.310 nan 0.000 0.484 51 N N 1.642 120.316 118.700 -0.044 0.000 2.084 51 N HA -0.003 4.737 4.740 0.000 0.000 0.190 51 N C 1.974 177.445 175.510 -0.066 0.000 1.030 51 N CA 1.571 54.591 53.050 -0.049 0.000 0.849 51 N CB -0.959 37.507 38.487 -0.036 0.000 1.012 51 N HN 0.379 nan 8.380 nan 0.000 0.423 52 S N 0.242 115.900 115.700 -0.069 0.000 2.359 52 S HA -0.162 4.308 4.470 0.000 0.000 0.224 52 S C 2.098 176.610 174.600 -0.148 0.000 1.035 52 S CA 1.385 59.524 58.200 -0.102 0.000 1.018 52 S CB -0.546 62.602 63.200 -0.087 0.000 0.876 52 S HN 0.433 nan 8.310 nan 0.000 0.448 53 S N 1.502 117.147 115.700 -0.092 0.000 2.365 53 S HA -0.208 4.262 4.470 0.000 0.000 0.225 53 S C 1.462 176.038 174.600 -0.040 0.000 1.039 53 S CA 1.732 59.899 58.200 -0.055 0.000 1.033 53 S CB -0.680 62.585 63.200 0.108 0.000 0.887 53 S HN 0.417 nan 8.310 nan 0.000 0.447 54 D N 1.189 121.572 120.400 -0.028 0.000 2.182 54 D HA -0.014 4.626 4.640 0.000 0.000 0.201 54 D C 2.085 178.352 176.300 -0.055 0.000 0.986 54 D CA 1.277 55.261 54.000 -0.027 0.000 0.847 54 D CB -0.558 40.221 40.800 -0.035 0.000 0.942 54 D HN 0.532 nan 8.370 nan 0.000 0.467 55 A N 0.035 122.799 122.820 -0.094 0.000 1.970 55 A HA 0.013 4.333 4.320 0.000 0.000 0.216 55 A C 2.285 179.787 177.584 -0.136 0.000 1.170 55 A CA 0.442 52.417 52.037 -0.103 0.000 0.645 55 A CB -0.472 18.461 19.000 -0.113 0.000 0.816 55 A HN 0.165 nan 8.150 nan 0.000 0.447 56 L N -0.506 120.574 121.223 -0.237 0.000 2.072 56 L HA -0.142 4.198 4.340 0.000 0.000 0.205 56 L C 1.997 178.791 176.870 -0.126 0.000 1.079 56 L CA 1.191 55.818 54.840 -0.355 0.000 0.752 56 L CB -0.459 41.012 42.059 -0.980 0.000 0.906 56 L HN 0.245 nan 8.230 nan 0.000 0.436 57 D N 0.368 120.764 120.400 -0.008 0.000 2.133 57 D HA -0.204 4.436 4.640 0.000 0.000 0.195 57 D C 2.150 178.505 176.300 0.092 0.000 0.997 57 D CA 1.284 55.355 54.000 0.119 0.000 0.840 57 D CB -0.066 40.792 40.800 0.096 0.000 0.947 57 D HN 0.297 nan 8.370 nan 0.000 0.452 58 K N -0.196 120.227 120.400 0.038 0.000 2.097 58 K HA -0.092 4.228 4.320 0.000 0.000 0.205 58 K C 2.108 178.748 176.600 0.067 0.000 1.050 58 K CA 0.471 56.794 56.287 0.059 0.000 0.938 58 K CB 0.024 32.534 32.500 0.017 0.000 0.718 58 K HN 0.125 nan 8.250 nan 0.000 0.442 59 I N 1.336 121.909 120.570 0.006 0.000 2.500 59 I HA -0.131 4.039 4.170 0.000 0.000 0.252 59 I C 2.365 178.490 176.117 0.013 0.000 1.142 59 I CA 0.902 62.190 61.300 -0.020 0.000 1.451 59 I CB -0.124 37.828 38.000 -0.079 0.000 1.093 59 I HN -0.067 nan 8.210 nan 0.000 0.430 60 R N -0.291 120.241 120.500 0.053 0.000 2.094 60 R HA -0.294 4.046 4.340 0.000 0.000 0.239 60 R C 2.352 178.701 176.300 0.082 0.000 1.137 60 R CA 2.289 58.438 56.100 0.081 0.000 0.943 60 R CB -1.159 29.229 30.300 0.147 0.000 0.850 60 R HN 0.436 nan 8.270 nan 0.000 0.433 61 Y N 1.359 121.666 120.300 0.011 0.000 2.128 61 Y HA -0.208 4.341 4.550 -0.001 0.000 0.284 61 Y C 1.856 177.755 175.900 -0.002 0.000 1.154 61 Y CA 2.285 60.388 58.100 0.006 0.000 1.149 61 Y CB -0.105 38.358 38.460 0.006 0.000 0.976 61 Y HN 0.274 nan 8.280 nan 0.000 0.505 62 E N -0.922 119.284 120.200 0.010 0.000 2.150 62 E HA -0.167 4.183 4.350 0.000 0.000 0.193 62 E C 2.213 178.745 176.600 -0.113 0.000 0.985 62 E CA 1.363 57.727 56.400 -0.060 0.000 0.814 62 E CB -0.239 29.465 29.700 0.005 0.000 0.752 62 E HN 0.549 nan 8.360 nan 0.000 0.466 63 S N 0.421 116.070 115.700 -0.085 0.000 2.527 63 S HA 0.030 4.500 4.470 0.000 0.000 0.222 63 S C 1.977 176.518 174.600 -0.098 0.000 0.985 63 S CA 0.045 58.199 58.200 -0.076 0.000 0.921 63 S CB -0.222 62.949 63.200 -0.048 0.000 0.772 63 S HN 0.144 nan 8.310 nan 0.000 0.529 64 L N 1.853 122.984 121.223 -0.154 0.000 2.046 64 L HA -0.082 4.258 4.340 0.000 0.000 0.208 64 L C 3.105 179.886 176.870 -0.148 0.000 1.077 64 L CA 1.772 56.517 54.840 -0.158 0.000 0.747 64 L CB -1.005 40.917 42.059 -0.229 0.000 0.896 64 L HN 0.639 nan 8.230 nan 0.000 0.432 65 T N -5.432 109.014 114.554 -0.180 0.000 3.040 65 T HA -0.013 4.337 4.350 0.000 0.000 0.252 65 T C 0.619 175.268 174.700 -0.085 0.000 1.064 65 T CA -0.002 62.020 62.100 -0.129 0.000 1.110 65 T CB 0.176 68.958 68.868 -0.144 0.000 0.921 65 T HN 0.019 nan 8.240 nan 0.000 0.480 66 D N 1.982 122.333 120.400 -0.081 0.000 2.408 66 D HA 0.396 5.036 4.640 0.000 0.000 0.261 66 D C -2.317 173.954 176.300 -0.050 0.000 1.190 66 D CA -2.582 51.386 54.000 -0.054 0.000 0.910 66 D CB 1.839 42.613 40.800 -0.043 0.000 1.097 66 D HN -0.047 nan 8.370 nan 0.000 0.522 67 P HA -0.096 nan 4.420 nan 0.000 0.228 67 P C 1.177 178.458 177.300 -0.031 0.000 1.151 67 P CA 0.788 63.866 63.100 -0.037 0.000 0.770 67 P CB 0.241 31.923 31.700 -0.030 0.000 0.786 68 S N -1.240 114.443 115.700 -0.029 0.000 2.461 68 S HA -0.033 4.437 4.470 0.000 0.000 0.228 68 S C 1.744 176.326 174.600 -0.029 0.000 1.005 68 S CA 0.459 58.645 58.200 -0.024 0.000 0.942 68 S CB -0.654 62.535 63.200 -0.018 0.000 0.776 68 S HN 0.019 nan 8.310 nan 0.000 0.514 69 K N 1.887 122.264 120.400 -0.037 0.000 2.173 69 K HA 0.000 4.320 4.320 0.000 0.000 0.207 69 K C 1.490 178.057 176.600 -0.056 0.000 1.046 69 K CA 0.973 57.230 56.287 -0.050 0.000 0.929 69 K CB -0.783 31.682 32.500 -0.057 0.000 0.720 69 K HN 0.494 nan 8.250 nan 0.000 0.453 70 L N 1.004 122.199 121.223 -0.046 0.000 2.653 70 L HA 0.020 4.360 4.340 0.000 0.000 0.232 70 L C 0.980 177.828 176.870 -0.036 0.000 1.169 70 L CA -0.196 54.617 54.840 -0.045 0.000 0.951 70 L CB -0.104 41.932 42.059 -0.037 0.000 1.181 70 L HN -0.070 nan 8.230 nan 0.000 0.460 71 D N 0.356 120.737 120.400 -0.032 0.000 2.144 71 D HA -0.143 4.497 4.640 0.000 0.000 0.199 71 D C 2.168 178.454 176.300 -0.022 0.000 0.984 71 D CA 1.480 55.467 54.000 -0.023 0.000 0.834 71 D CB 0.135 40.924 40.800 -0.018 0.000 0.955 71 D HN 0.288 nan 8.370 nan 0.000 0.465 72 S N -0.795 114.887 115.700 -0.030 0.000 2.660 72 S HA 0.318 4.788 4.470 0.000 0.000 0.228 72 S C 0.961 175.540 174.600 -0.034 0.000 0.966 72 S CA 0.235 58.417 58.200 -0.030 0.000 0.940 72 S CB 0.088 63.265 63.200 -0.038 0.000 0.773 72 S HN 0.280 nan 8.310 nan 0.000 0.535 73 G N 0.824 109.602 108.800 -0.037 0.000 2.404 73 G HA2 0.105 4.065 3.960 0.000 0.000 0.230 73 G HA3 0.105 4.065 3.960 0.000 0.000 0.230 73 G C 0.011 174.880 174.900 -0.052 0.000 1.516 73 G CA -0.794 44.281 45.100 -0.041 0.000 1.026 73 G HN -0.023 nan 8.290 nan 0.000 0.660 74 K N 0.622 121.001 120.400 -0.035 0.000 2.103 74 K HA 0.010 4.330 4.320 0.000 0.000 0.204 74 K C 0.940 177.516 176.600 -0.041 0.000 1.052 74 K CA 0.627 56.897 56.287 -0.029 0.000 0.945 74 K CB 0.249 32.743 32.500 -0.010 0.000 0.722 74 K HN 0.672 nan 8.250 nan 0.000 0.443 75 E N 1.277 121.441 120.200 -0.060 0.000 2.324 75 E HA 0.110 4.460 4.350 0.000 0.000 0.271 75 E C -0.663 175.797 176.600 -0.232 0.000 1.028 75 E CA -0.059 56.288 56.400 -0.089 0.000 0.890 75 E CB 0.532 30.203 29.700 -0.048 0.000 1.004 75 E HN 0.070 nan 8.360 nan 0.000 0.431 76 L N 5.831 126.984 121.223 -0.117 0.000 2.295 76 L HA 0.370 4.710 4.340 0.000 0.000 0.281 76 L C -0.493 176.379 176.870 0.003 0.000 1.018 76 L CA -0.688 54.080 54.840 -0.121 0.000 0.841 76 L CB 0.108 42.206 42.059 0.065 0.000 1.218 76 L HN 0.602 nan 8.230 nan 0.000 0.424 77 H N 1.965 121.047 119.070 0.021 0.000 2.966 77 H HA 0.763 5.319 4.556 -0.000 0.000 0.330 77 H C -1.210 174.113 175.328 -0.008 0.000 1.292 77 H CA -1.256 54.826 56.048 0.056 0.000 1.127 77 H CB 1.394 31.203 29.762 0.078 0.000 1.863 77 H HN 0.287 nan 8.280 nan 0.000 0.543 78 I N 0.809 121.526 120.570 0.244 0.000 2.498 78 I HA 0.352 4.522 4.170 0.000 0.000 0.290 78 I C -0.877 175.269 176.117 0.048 0.000 1.032 78 I CA -0.483 60.884 61.300 0.112 0.000 1.073 78 I CB 1.882 39.913 38.000 0.052 0.000 1.251 78 I HN 0.565 nan 8.210 nan 0.000 0.426 79 N N 6.474 125.156 118.700 -0.029 0.000 2.284 79 N HA 0.668 5.408 4.740 0.000 0.000 0.300 79 N C -1.453 173.933 175.510 -0.206 0.000 1.047 79 N CA -0.776 52.188 53.050 -0.143 0.000 0.821 79 N CB 2.252 40.553 38.487 -0.310 0.000 1.337 79 N HN 0.324 nan 8.380 nan 0.000 0.482 80 L N 3.101 124.214 121.223 -0.184 0.000 2.305 80 L HA 0.586 4.926 4.340 0.000 0.000 0.284 80 L C -0.735 175.996 176.870 -0.231 0.000 1.013 80 L CA -0.612 54.136 54.840 -0.154 0.000 0.819 80 L CB 1.173 43.203 42.059 -0.048 0.000 1.227 80 L HN 0.441 nan 8.230 nan 0.000 0.417 81 I N 5.122 125.543 120.570 -0.249 0.000 2.466 81 I HA 0.320 4.491 4.170 0.000 0.000 0.279 81 I C -2.343 173.729 176.117 -0.076 0.000 1.033 81 I CA -1.745 59.411 61.300 -0.240 0.000 1.123 81 I CB 1.853 39.610 38.000 -0.405 0.000 1.237 81 I HN 0.334 nan 8.210 nan 0.000 0.460 82 P HA 0.185 nan 4.420 nan 0.000 0.284 82 P C -1.073 176.243 177.300 0.026 0.000 1.253 82 P CA -0.397 62.717 63.100 0.023 0.000 0.800 82 P CB 1.354 33.084 31.700 0.049 0.000 0.961 83 N N 2.656 121.365 118.700 0.015 0.000 2.519 83 N HA 0.127 4.867 4.740 0.000 0.000 0.286 83 N C 0.472 175.995 175.510 0.022 0.000 1.079 83 N CA -0.398 52.665 53.050 0.022 0.000 0.878 83 N CB 1.298 39.794 38.487 0.015 0.000 1.375 83 N HN 0.160 nan 8.380 nan 0.000 0.514 84 K N 1.804 122.219 120.400 0.026 0.000 2.167 84 K HA -0.058 4.262 4.320 0.000 0.000 0.203 84 K C 1.129 177.744 176.600 0.025 0.000 1.052 84 K CA 0.774 57.075 56.287 0.024 0.000 0.956 84 K CB 0.336 32.849 32.500 0.022 0.000 0.735 84 K HN 0.411 nan 8.250 nan 0.000 0.451 85 Q N 1.480 121.296 119.800 0.027 0.000 1.998 85 Q HA -0.184 4.156 4.340 0.000 0.000 0.209 85 Q C 1.302 177.322 176.000 0.034 0.000 1.002 85 Q CA 1.944 57.764 55.803 0.029 0.000 0.858 85 Q CB -0.187 28.569 28.738 0.029 0.000 0.932 85 Q HN 0.236 nan 8.270 nan 0.000 0.416 86 D N -0.768 119.654 120.400 0.037 0.000 2.349 86 D HA 0.016 4.656 4.640 0.000 0.000 0.224 86 D C -0.171 176.164 176.300 0.059 0.000 1.029 86 D CA 0.110 54.142 54.000 0.053 0.000 0.879 86 D CB 0.055 40.887 40.800 0.053 0.000 0.906 86 D HN 0.173 nan 8.370 nan 0.000 0.528 87 R N 0.869 121.392 120.500 0.039 0.000 3.333 87 R HA -0.168 4.172 4.340 0.000 0.000 0.256 87 R C -0.811 175.496 176.300 0.012 0.000 1.010 87 R CA 0.910 57.029 56.100 0.033 0.000 0.680 87 R CB -2.086 28.240 30.300 0.044 0.000 1.102 87 R HN 0.337 nan 8.270 nan 0.000 0.440 88 T N -2.023 112.519 114.554 -0.021 0.000 2.908 88 T HA 0.660 5.010 4.350 0.000 0.000 0.290 88 T C -0.417 174.246 174.700 -0.062 0.000 1.034 88 T CA -1.135 60.908 62.100 -0.095 0.000 1.010 88 T CB 2.363 71.129 68.868 -0.170 0.000 1.068 88 T HN 0.173 nan 8.240 nan 0.000 0.481 89 L N 1.661 122.837 121.223 -0.079 0.000 2.349 89 L HA 0.684 5.024 4.340 0.000 0.000 0.278 89 L C -0.675 176.154 176.870 -0.068 0.000 0.996 89 L CA -0.083 54.735 54.840 -0.035 0.000 0.825 89 L CB 1.983 44.069 42.059 0.044 0.000 1.243 89 L HN 0.933 nan 8.230 nan 0.000 0.412 90 T N 6.214 120.718 114.554 -0.084 0.000 2.779 90 T HA 0.593 4.943 4.350 0.000 0.000 0.280 90 T C -0.406 174.232 174.700 -0.104 0.000 0.987 90 T CA -0.110 61.930 62.100 -0.100 0.000 0.966 90 T CB 0.855 69.651 68.868 -0.120 0.000 0.933 90 T HN 0.309 nan 8.240 nan 0.000 0.442 91 I N 3.957 124.486 120.570 -0.070 0.000 2.312 91 I HA 0.336 4.506 4.170 0.000 0.000 0.290 91 I C -0.099 175.977 176.117 -0.068 0.000 1.008 91 I CA -0.535 60.724 61.300 -0.069 0.000 1.226 91 I CB 1.037 39.014 38.000 -0.040 0.000 1.371 91 I HN 0.331 nan 8.210 nan 0.000 0.468 92 V N 5.938 125.800 119.914 -0.087 0.000 2.513 92 V HA 0.672 4.792 4.120 0.000 0.000 0.299 92 V C -0.484 175.604 176.094 -0.010 0.000 1.035 92 V CA -0.607 61.662 62.300 -0.053 0.000 0.889 92 V CB 1.817 33.600 31.823 -0.066 0.000 0.988 92 V HN 0.880 nan 8.190 nan 0.000 0.440 93 D N 0.755 121.148 120.400 -0.011 0.000 2.552 93 D HA 0.480 5.120 4.640 0.000 0.000 0.239 93 D C 0.048 176.316 176.300 -0.053 0.000 1.139 93 D CA -0.384 53.606 54.000 -0.017 0.000 0.914 93 D CB 1.899 42.647 40.800 -0.085 0.000 1.461 93 D HN 0.510 nan 8.370 nan 0.000 0.462 94 T N -1.891 112.584 114.554 -0.131 0.000 3.258 94 T HA 0.520 4.870 4.350 0.000 0.000 0.259 94 T C 0.904 175.496 174.700 -0.180 0.000 0.963 94 T CA -0.470 61.526 62.100 -0.174 0.000 0.919 94 T CB -0.393 68.291 68.868 -0.308 0.000 1.110 94 T HN 0.553 nan 8.240 nan 0.000 0.550 95 G N 0.989 109.690 108.800 -0.165 0.000 2.486 95 G HA2 0.421 4.381 3.960 0.000 0.000 0.272 95 G HA3 0.421 4.381 3.960 0.000 0.000 0.272 95 G C 0.828 175.646 174.900 -0.136 0.000 1.426 95 G CA -0.666 44.333 45.100 -0.168 0.000 1.058 95 G HN 0.401 nan 8.290 nan 0.000 0.531 96 I N -0.026 120.472 120.570 -0.121 0.000 2.567 96 I HA 0.141 4.311 4.170 0.000 0.000 0.257 96 I C 1.552 177.595 176.117 -0.124 0.000 1.184 96 I CA 1.731 62.947 61.300 -0.140 0.000 1.451 96 I CB -0.568 37.384 38.000 -0.080 0.000 1.089 96 I HN 1.004 nan 8.210 nan 0.000 0.441 97 G N 0.577 109.345 108.800 -0.053 0.000 2.804 97 G HA2 -0.287 3.673 3.960 0.000 0.000 0.230 97 G HA3 -0.287 3.673 3.960 0.000 0.000 0.230 97 G C -0.370 174.597 174.900 0.113 0.000 1.386 97 G CA 0.005 45.110 45.100 0.009 0.000 0.875 97 G HN 0.289 nan 8.290 nan 0.000 0.557 98 M N 0.797 120.449 119.600 0.087 0.000 2.464 98 M HA 0.497 4.977 4.480 0.000 0.000 0.308 98 M C 0.796 177.096 176.300 -0.001 0.000 1.127 98 M CA -0.401 54.911 55.300 0.020 0.000 0.913 98 M CB 2.530 35.066 32.600 -0.106 0.000 1.689 98 M HN 1.002 nan 8.290 nan 0.000 0.445 99 T N -1.936 112.517 114.554 -0.169 0.000 2.788 99 T HA 0.237 4.587 4.350 0.000 0.000 0.287 99 T C 0.909 175.479 174.700 -0.216 0.000 1.007 99 T CA -0.678 61.315 62.100 -0.179 0.000 1.005 99 T CB 1.210 69.901 68.868 -0.296 0.000 1.012 99 T HN 0.844 nan 8.240 nan 0.000 0.530 100 K N 0.379 120.572 120.400 -0.344 0.000 2.152 100 K HA -0.114 4.206 4.320 0.000 0.000 0.206 100 K C 2.373 178.776 176.600 -0.329 0.000 1.048 100 K CA 1.237 57.159 56.287 -0.609 0.000 0.933 100 K CB -0.821 31.104 32.500 -0.958 0.000 0.721 100 K HN 0.719 nan 8.250 nan 0.000 0.447 101 A N 1.462 124.146 122.820 -0.226 0.000 1.902 101 A HA -0.193 4.127 4.320 0.000 0.000 0.217 101 A C 1.686 179.172 177.584 -0.163 0.000 1.181 101 A CA 2.016 53.957 52.037 -0.160 0.000 0.623 101 A CB -0.534 18.396 19.000 -0.118 0.000 0.818 101 A HN 0.384 nan 8.150 nan 0.000 0.443 102 D N -0.250 120.044 120.400 -0.178 0.000 2.149 102 D HA -0.054 4.586 4.640 0.000 0.000 0.201 102 D C 1.980 178.148 176.300 -0.221 0.000 0.972 102 D CA 0.580 54.474 54.000 -0.175 0.000 0.835 102 D CB -0.319 40.382 40.800 -0.166 0.000 0.966 102 D HN 0.399 nan 8.370 nan 0.000 0.476 103 L N 0.599 121.678 121.223 -0.240 0.000 1.990 103 L HA -0.220 4.120 4.340 0.000 0.000 0.213 103 L C 2.477 179.187 176.870 -0.267 0.000 1.072 103 L CA 1.100 55.771 54.840 -0.281 0.000 0.755 103 L CB -0.335 41.624 42.059 -0.166 0.000 0.889 103 L HN 0.058 nan 8.230 nan 0.000 0.432 104 I N -0.349 120.093 120.570 -0.215 0.000 2.163 104 I HA -0.294 3.876 4.170 0.000 0.000 0.243 104 I C 0.716 176.748 176.117 -0.142 0.000 1.085 104 I CA 1.078 62.244 61.300 -0.223 0.000 1.347 104 I CB -0.459 37.356 38.000 -0.308 0.000 1.044 104 I HN 0.273 nan 8.210 nan 0.000 0.408 105 N N 2.971 121.597 118.700 -0.122 0.000 2.950 105 N HA -0.011 4.729 4.740 0.000 0.000 0.313 105 N C -0.537 174.925 175.510 -0.081 0.000 1.213 105 N CA 0.229 53.238 53.050 -0.068 0.000 1.184 105 N CB -0.787 37.660 38.487 -0.067 0.000 1.454 105 N HN 0.192 nan 8.380 nan 0.000 0.532 106 N N 1.216 119.877 118.700 -0.064 0.000 2.714 106 N HA -0.233 4.507 4.740 0.000 0.000 0.252 106 N C -0.586 174.802 175.510 -0.203 0.000 1.014 106 N CA 0.408 53.449 53.050 -0.015 0.000 0.735 106 N CB -1.046 37.516 38.487 0.125 0.000 0.924 106 N HN 0.412 nan 8.380 nan 0.000 0.540 107 L N -2.021 118.959 121.223 -0.406 0.000 3.739 107 L HA -0.276 4.064 4.340 0.000 0.000 0.442 107 L C 1.449 178.120 176.870 -0.333 0.000 1.241 107 L CA 1.320 55.839 54.840 -0.535 0.000 0.819 107 L CB -2.154 39.316 42.059 -0.981 0.000 1.679 107 L HN 0.675 nan 8.230 nan 0.000 0.889 108 G N -2.455 106.217 108.800 -0.212 0.000 2.189 108 G HA2 -0.328 3.632 3.960 0.000 0.000 0.267 108 G HA3 -0.328 3.632 3.960 0.000 0.000 0.267 108 G C 0.478 175.323 174.900 -0.091 0.000 0.975 108 G CA 1.066 46.083 45.100 -0.138 0.000 0.644 108 G HN 0.977 nan 8.290 nan 0.000 0.537 109 T N -1.306 113.204 114.554 -0.073 0.000 2.810 109 T HA 0.635 4.985 4.350 0.000 0.000 0.277 109 T C 1.176 175.884 174.700 0.014 0.000 0.973 109 T CA -0.269 61.825 62.100 -0.010 0.000 0.949 109 T CB 1.366 70.269 68.868 0.057 0.000 1.075 109 T HN 1.058 nan 8.240 nan 0.000 0.537 110 I N -1.121 119.469 120.570 0.034 0.000 2.966 110 I HA 0.585 4.755 4.170 0.000 0.000 0.323 110 I C 1.597 177.747 176.117 0.055 0.000 1.253 110 I CA -1.130 60.193 61.300 0.038 0.000 1.089 110 I CB -0.371 37.650 38.000 0.035 0.000 1.812 110 I HN 0.696 nan 8.210 nan 0.000 0.534 111 A N 2.650 125.510 122.820 0.066 0.000 1.948 111 A HA -0.241 4.079 4.320 0.000 0.000 0.220 111 A C 2.427 180.016 177.584 0.007 0.000 1.177 111 A CA 2.054 54.117 52.037 0.043 0.000 0.636 111 A CB -0.279 18.733 19.000 0.019 0.000 0.815 111 A HN 0.706 nan 8.150 nan 0.000 0.449 112 K N 0.228 120.639 120.400 0.018 0.000 1.985 112 K HA -0.169 4.151 4.320 0.000 0.000 0.210 112 K C 2.325 178.933 176.600 0.014 0.000 1.047 112 K CA 2.078 58.372 56.287 0.011 0.000 0.932 112 K CB -0.252 32.261 32.500 0.021 0.000 0.716 112 K HN 0.596 nan 8.250 nan 0.000 0.439 113 S N -0.609 115.107 115.700 0.027 0.000 2.414 113 S HA 0.008 4.478 4.470 0.000 0.000 0.227 113 S C 2.198 176.832 174.600 0.056 0.000 1.022 113 S CA 0.647 58.866 58.200 0.033 0.000 0.958 113 S CB -0.522 62.699 63.200 0.036 0.000 0.797 113 S HN 0.479 nan 8.310 nan 0.000 0.493 114 G N 1.794 110.639 108.800 0.076 0.000 2.446 114 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 114 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 114 G C 1.482 176.448 174.900 0.111 0.000 1.168 114 G CA 1.544 46.722 45.100 0.129 0.000 0.771 114 G HN 0.542 nan 8.290 nan 0.000 0.551 115 T N 0.763 115.352 114.554 0.059 0.000 2.746 115 T HA -0.115 4.235 4.350 0.000 0.000 0.267 115 T C 2.281 176.974 174.700 -0.012 0.000 1.039 115 T CA 1.719 63.845 62.100 0.045 0.000 1.142 115 T CB -0.134 68.722 68.868 -0.020 0.000 0.866 115 T HN 0.391 nan 8.240 nan 0.000 0.444 116 K N 2.291 122.676 120.400 -0.025 0.000 1.978 116 K HA 0.028 4.348 4.320 0.000 0.000 0.214 116 K C 2.348 178.891 176.600 -0.095 0.000 1.049 116 K CA 1.868 58.122 56.287 -0.054 0.000 0.939 116 K CB -1.123 31.362 32.500 -0.024 0.000 0.721 116 K HN 0.190 nan 8.250 nan 0.000 0.441 117 A N 0.403 123.189 122.820 -0.057 0.000 1.884 117 A HA -0.196 4.124 4.320 0.000 0.000 0.219 117 A C 2.284 179.586 177.584 -0.470 0.000 1.197 117 A CA 2.044 54.016 52.037 -0.110 0.000 0.637 117 A CB -1.230 17.841 19.000 0.119 0.000 0.827 117 A HN 0.538 nan 8.150 nan 0.000 0.450 118 F N 0.126 119.578 119.950 -0.830 0.000 2.126 118 F HA -0.176 4.351 4.527 0.000 0.000 0.299 118 F C 2.282 177.726 175.800 -0.594 0.000 1.096 118 F CA 1.974 59.272 58.000 -1.170 0.000 1.255 118 F CB -0.444 38.207 39.000 -0.582 0.000 0.997 118 F HN 0.189 nan 8.300 nan 0.000 0.479 119 M N -0.390 118.925 119.600 -0.476 0.000 2.319 119 M HA -0.140 4.340 4.480 0.000 0.000 0.265 119 M C 1.818 177.910 176.300 -0.346 0.000 1.068 119 M CA 1.428 56.444 55.300 -0.474 0.000 1.118 119 M CB -0.346 32.071 32.600 -0.305 0.000 1.395 119 M HN 0.162 nan 8.290 nan 0.000 0.435 120 E N 0.205 120.244 120.200 -0.268 0.000 2.285 120 E HA -0.039 4.311 4.350 0.000 0.000 0.194 120 E C 2.005 178.501 176.600 -0.173 0.000 0.997 120 E CA 0.779 57.072 56.400 -0.178 0.000 0.845 120 E CB 0.009 29.642 29.700 -0.112 0.000 0.782 120 E HN 0.466 nan 8.360 nan 0.000 0.491 121 A N 1.346 124.009 122.820 -0.262 0.000 1.897 121 A HA -0.093 4.227 4.320 0.000 0.000 0.215 121 A C 2.151 179.648 177.584 -0.146 0.000 1.181 121 A CA 0.685 52.633 52.037 -0.148 0.000 0.620 121 A CB -0.460 18.451 19.000 -0.148 0.000 0.821 121 A HN 0.097 nan 8.150 nan 0.000 0.443 122 L N -0.784 120.245 121.223 -0.323 0.000 1.955 122 L HA -0.266 4.074 4.340 0.000 0.000 0.213 122 L C 3.172 179.946 176.870 -0.159 0.000 1.072 122 L CA 1.867 56.539 54.840 -0.281 0.000 0.755 122 L CB -1.182 40.594 42.059 -0.472 0.000 0.888 122 L HN 0.587 nan 8.230 nan 0.000 0.432 123 Q N 0.024 119.725 119.800 -0.165 0.000 2.632 123 Q HA 0.056 4.396 4.340 0.000 0.000 0.220 123 Q C 1.310 177.274 176.000 -0.060 0.000 0.980 123 Q CA 1.393 57.136 55.803 -0.100 0.000 0.934 123 Q CB -0.964 27.716 28.738 -0.097 0.000 0.979 123 Q HN 0.628 nan 8.270 nan 0.000 0.557 124 A N -2.078 120.713 122.820 -0.048 0.000 2.605 124 A HA 0.579 4.899 4.320 0.000 0.000 0.292 124 A C 1.432 179.022 177.584 0.010 0.000 1.055 124 A CA 0.663 52.693 52.037 -0.013 0.000 0.969 124 A CB -0.265 18.734 19.000 -0.001 0.000 1.236 124 A HN 1.665 nan 8.150 nan 0.000 0.534 125 G N -1.020 107.784 108.800 0.007 0.000 2.132 125 G HA2 0.149 4.109 3.960 0.000 0.000 0.234 125 G HA3 0.149 4.109 3.960 0.000 0.000 0.234 125 G C 0.542 175.479 174.900 0.060 0.000 0.989 125 G CA 0.284 45.404 45.100 0.033 0.000 0.676 125 G HN 1.687 nan 8.290 nan 0.000 0.522 126 A N -0.124 122.733 122.820 0.062 0.000 2.296 126 A HA 0.660 4.980 4.320 0.000 0.000 0.264 126 A C 0.526 178.177 177.584 0.110 0.000 1.097 126 A CA 0.618 52.730 52.037 0.124 0.000 0.811 126 A CB 0.476 19.582 19.000 0.178 0.000 1.072 126 A HN 1.044 nan 8.150 nan 0.000 0.495 127 D N -1.516 118.985 120.400 0.168 0.000 2.566 127 D HA 0.321 4.961 4.640 0.000 0.000 0.254 127 D C 0.514 176.910 176.300 0.161 0.000 1.090 127 D CA -0.635 53.452 54.000 0.144 0.000 1.034 127 D CB 0.599 41.529 40.800 0.216 0.000 1.434 127 D HN 0.254 nan 8.370 nan 0.000 0.509 128 I N 0.430 120.954 120.570 -0.077 0.000 2.567 128 I HA -0.244 3.926 4.170 0.000 0.000 0.257 128 I C 2.188 178.245 176.117 -0.100 0.000 1.184 128 I CA 1.477 62.725 61.300 -0.086 0.000 1.451 128 I CB -0.240 37.395 38.000 -0.607 0.000 1.089 128 I HN 0.454 nan 8.210 nan 0.000 0.441 129 S N 0.431 116.102 115.700 -0.049 0.000 2.547 129 S HA -0.075 4.395 4.470 0.000 0.000 0.235 129 S C 1.671 176.289 174.600 0.030 0.000 0.980 129 S CA 0.673 58.901 58.200 0.047 0.000 0.941 129 S CB -0.326 62.984 63.200 0.182 0.000 0.763 129 S HN 0.468 nan 8.310 nan 0.000 0.532 130 M N 0.402 120.060 119.600 0.097 0.000 2.428 130 M HA 0.367 4.847 4.480 0.000 0.000 0.239 130 M C 1.725 178.035 176.300 0.016 0.000 1.121 130 M CA 0.008 55.373 55.300 0.109 0.000 1.019 130 M CB -0.295 32.472 32.600 0.277 0.000 1.485 130 M HN 0.324 nan 8.290 nan 0.000 0.484 131 I N 1.034 121.462 120.570 -0.236 0.000 2.181 131 I HA -0.290 3.880 4.170 0.000 0.000 0.247 131 I C 2.149 178.089 176.117 -0.294 0.000 1.081 131 I CA 1.901 62.789 61.300 -0.687 0.000 1.340 131 I CB -0.144 37.485 38.000 -0.619 0.000 1.036 131 I HN 0.375 nan 8.210 nan 0.000 0.417 132 G N -0.533 108.146 108.800 -0.202 0.000 2.432 132 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 132 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 132 G C 1.437 176.206 174.900 -0.218 0.000 1.135 132 G CA 0.622 45.626 45.100 -0.160 0.000 0.767 132 G HN 0.540 nan 8.290 nan 0.000 0.550 133 Q N -0.805 118.770 119.800 -0.375 0.000 2.508 133 Q HA 0.016 4.356 4.340 0.000 0.000 0.214 133 Q C 1.013 176.561 176.000 -0.753 0.000 0.979 133 Q CA 0.618 56.058 55.803 -0.606 0.000 0.911 133 Q CB -0.087 28.152 28.738 -0.831 0.000 0.969 133 Q HN 0.647 nan 8.270 nan 0.000 0.504 134 F N -1.852 118.049 119.950 -0.082 0.000 2.682 134 F HA 0.350 4.878 4.527 0.001 0.000 0.308 134 F C 1.351 177.129 175.800 -0.037 0.000 1.093 134 F CA 0.186 58.160 58.000 -0.043 0.000 1.244 134 F CB 0.916 39.906 39.000 -0.016 0.000 1.052 134 F HN 0.011 nan 8.300 nan 0.000 0.573 135 G N 0.757 109.579 108.800 0.038 0.000 2.157 135 G HA2 -0.265 3.695 3.960 0.000 0.000 0.248 135 G HA3 -0.265 3.695 3.960 0.000 0.000 0.248 135 G C 0.589 175.540 174.900 0.084 0.000 0.979 135 G CA 0.462 45.585 45.100 0.037 0.000 0.650 135 G HN 0.625 nan 8.290 nan 0.000 0.529 136 V N -2.274 117.702 119.914 0.104 0.000 3.070 136 V HA 0.684 4.804 4.120 0.000 0.000 0.345 136 V C 1.969 178.183 176.094 0.200 0.000 1.403 136 V CA 1.054 63.497 62.300 0.237 0.000 1.155 136 V CB 0.057 32.016 31.823 0.226 0.000 1.140 136 V HN 0.883 nan 8.190 nan 0.000 0.505 137 G N 0.792 109.618 108.800 0.044 0.000 2.499 137 G HA2 -0.319 3.641 3.960 0.000 0.000 0.221 137 G HA3 -0.319 3.641 3.960 0.000 0.000 0.221 137 G C 1.133 176.030 174.900 -0.005 0.000 1.109 137 G CA 1.294 46.384 45.100 -0.018 0.000 0.749 137 G HN 0.646 nan 8.290 nan 0.000 0.568 138 F N 0.958 120.823 119.950 -0.141 0.000 2.120 138 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 138 F C 2.213 177.862 175.800 -0.251 0.000 1.095 138 F CA 1.255 59.076 58.000 -0.298 0.000 1.249 138 F CB -0.262 38.405 39.000 -0.555 0.000 0.995 138 F HN 0.237 nan 8.300 nan 0.000 0.480 139 Y N 0.366 120.606 120.300 -0.101 0.000 2.571 139 Y HA -0.096 4.454 4.550 0.000 0.000 0.294 139 Y C 2.779 178.645 175.900 -0.057 0.000 1.141 139 Y CA 0.930 58.982 58.100 -0.080 0.000 1.308 139 Y CB -1.043 37.435 38.460 0.030 0.000 1.002 139 Y HN 0.239 nan 8.280 nan 0.000 0.551 140 S N -0.237 115.452 115.700 -0.018 0.000 2.547 140 S HA -0.122 4.348 4.470 0.000 0.000 0.235 140 S C 2.178 176.732 174.600 -0.077 0.000 0.980 140 S CA 0.492 58.683 58.200 -0.015 0.000 0.941 140 S CB -0.494 62.690 63.200 -0.027 0.000 0.763 140 S HN 0.371 nan 8.310 nan 0.000 0.532 141 A N 0.793 123.460 122.820 -0.256 0.000 2.032 141 A HA -0.072 4.248 4.320 0.000 0.000 0.221 141 A C 1.685 178.993 177.584 -0.461 0.000 1.165 141 A CA 1.360 53.141 52.037 -0.426 0.000 0.645 141 A CB -1.083 17.481 19.000 -0.726 0.000 0.807 141 A HN 0.711 nan 8.150 nan 0.000 0.453 142 Y N -0.373 119.814 120.300 -0.189 0.000 2.529 142 Y HA 0.165 4.716 4.550 0.000 0.000 0.290 142 Y C 1.771 177.617 175.900 -0.091 0.000 1.177 142 Y CA 0.127 58.162 58.100 -0.108 0.000 1.305 142 Y CB -0.255 38.181 38.460 -0.040 0.000 1.047 142 Y HN 0.201 nan 8.280 nan 0.000 0.522 143 L N -0.603 120.607 121.223 -0.022 0.000 2.191 143 L HA -0.151 4.189 4.340 0.000 0.000 0.212 143 L C 1.801 178.602 176.870 -0.114 0.000 1.103 143 L CA 1.384 56.206 54.840 -0.029 0.000 0.769 143 L CB -0.228 41.831 42.059 0.000 0.000 0.908 143 L HN 0.332 nan 8.230 nan 0.000 0.438 144 V N -5.807 113.935 119.914 -0.286 0.000 3.426 144 V HA 0.482 4.602 4.120 0.000 0.000 0.271 144 V C 0.614 176.539 176.094 -0.282 0.000 1.530 144 V CA -0.019 62.081 62.300 -0.334 0.000 1.021 144 V CB 0.156 31.568 31.823 -0.686 0.000 0.824 144 V HN 0.063 nan 8.190 nan 0.000 0.432 145 A N 1.587 124.213 122.820 -0.323 0.000 2.317 145 A HA 0.697 5.017 4.320 0.000 0.000 0.327 145 A C 0.926 178.439 177.584 -0.118 0.000 1.178 145 A CA 0.206 52.090 52.037 -0.255 0.000 0.817 145 A CB 1.091 19.855 19.000 -0.393 0.000 1.189 145 A HN 0.565 nan 8.150 nan 0.000 0.489 146 E N 1.529 121.727 120.200 -0.004 0.000 2.250 146 E HA 0.081 4.431 4.350 0.000 0.000 0.192 146 E C 0.387 177.069 176.600 0.136 0.000 0.986 146 E CA 0.569 57.020 56.400 0.085 0.000 0.849 146 E CB 0.233 29.974 29.700 0.068 0.000 0.797 146 E HN 0.472 nan 8.360 nan 0.000 0.482 147 K N 0.819 121.280 120.400 0.100 0.000 2.501 147 K HA 0.397 4.717 4.320 0.000 0.000 0.252 147 K C -1.886 174.839 176.600 0.208 0.000 0.934 147 K CA -0.696 55.688 56.287 0.160 0.000 0.797 147 K CB 2.672 35.190 32.500 0.031 0.000 1.270 147 K HN -0.045 nan 8.250 nan 0.000 0.431 148 V N 2.609 122.661 119.914 0.230 0.000 2.487 148 V HA 0.435 4.555 4.120 0.000 0.000 0.298 148 V C -0.648 175.735 176.094 0.482 0.000 1.028 148 V CA -0.692 61.764 62.300 0.262 0.000 0.860 148 V CB 1.872 33.757 31.823 0.104 0.000 0.991 148 V HN 0.845 nan 8.190 nan 0.000 0.427 149 T N 4.019 118.819 114.554 0.409 0.000 2.797 149 T HA 0.609 4.959 4.350 0.000 0.000 0.279 149 T C -0.458 174.453 174.700 0.352 0.000 0.991 149 T CA -0.452 61.896 62.100 0.414 0.000 0.979 149 T CB 1.696 70.769 68.868 0.342 0.000 0.943 149 T HN 0.346 nan 8.240 nan 0.000 0.444 150 V N 5.134 125.299 119.914 0.419 0.000 2.378 150 V HA 0.432 4.552 4.120 0.000 0.000 0.288 150 V C -0.336 175.873 176.094 0.191 0.000 1.016 150 V CA -0.898 61.532 62.300 0.216 0.000 0.840 150 V CB 1.194 33.033 31.823 0.026 0.000 0.994 150 V HN 0.753 nan 8.190 nan 0.000 0.431 151 I N 3.913 124.556 120.570 0.122 0.000 2.359 151 I HA 0.547 4.717 4.170 0.000 0.000 0.294 151 I C 0.207 176.366 176.117 0.070 0.000 0.987 151 I CA 0.129 61.495 61.300 0.110 0.000 1.225 151 I CB 1.541 39.591 38.000 0.083 0.000 1.366 151 I HN 0.606 nan 8.210 nan 0.000 0.466 152 T N 5.449 120.056 114.554 0.089 0.000 2.916 152 T HA 0.580 4.930 4.350 0.000 0.000 0.305 152 T C -1.097 173.662 174.700 0.099 0.000 1.119 152 T CA -0.643 61.495 62.100 0.064 0.000 1.008 152 T CB 1.877 70.765 68.868 0.033 0.000 1.129 152 T HN 0.629 nan 8.240 nan 0.000 0.480 153 K N 2.676 123.122 120.400 0.077 0.000 2.565 153 K HA 0.428 4.748 4.320 0.000 0.000 0.249 153 K C -1.623 175.039 176.600 0.103 0.000 0.958 153 K CA -0.737 55.607 56.287 0.094 0.000 0.806 153 K CB 0.840 33.368 32.500 0.047 0.000 1.194 153 K HN 0.703 nan 8.250 nan 0.000 0.434 154 H N 3.532 122.623 119.070 0.035 0.000 2.499 154 H HA 0.363 4.919 4.556 0.000 0.000 0.340 154 H C 0.131 175.470 175.328 0.018 0.000 1.148 154 H CA -0.328 55.729 56.048 0.015 0.000 1.215 154 H CB 1.643 31.413 29.762 0.014 0.000 1.529 154 H HN 0.700 nan 8.280 nan 0.000 0.510 155 N N 1.951 120.589 118.700 -0.104 0.000 2.137 155 N HA -0.159 4.581 4.740 0.000 0.000 0.190 155 N C 0.451 176.064 175.510 0.172 0.000 1.017 155 N CA 1.203 54.259 53.050 0.010 0.000 0.859 155 N CB 0.064 38.497 38.487 -0.089 0.000 1.002 155 N HN 0.612 nan 8.380 nan 0.000 0.428 156 D N 0.092 120.750 120.400 0.430 0.000 2.336 156 D HA 0.050 4.690 4.640 0.000 0.000 0.229 156 D C -0.066 176.317 176.300 0.138 0.000 1.061 156 D CA 0.578 54.717 54.000 0.231 0.000 0.875 156 D CB 0.257 41.157 40.800 0.166 0.000 0.904 156 D HN 0.217 nan 8.370 nan 0.000 0.525 157 D N -0.535 119.964 120.400 0.165 0.000 2.665 157 D HA 0.090 4.730 4.640 0.000 0.000 0.287 157 D C -0.548 175.843 176.300 0.152 0.000 1.266 157 D CA -0.426 53.669 54.000 0.158 0.000 0.830 157 D CB 1.479 42.379 40.800 0.166 0.000 1.356 157 D HN -0.348 nan 8.370 nan 0.000 0.437 158 E N 0.393 120.686 120.200 0.155 0.000 2.391 158 E HA 0.100 4.451 4.350 0.000 0.000 0.255 158 E C -0.159 176.380 176.600 -0.100 0.000 1.187 158 E CA -0.136 56.231 56.400 -0.054 0.000 0.941 158 E CB 0.334 29.867 29.700 -0.278 0.000 1.010 158 E HN 0.311 nan 8.360 nan 0.000 0.458 159 Q N 1.015 120.701 119.800 -0.191 0.000 2.288 159 Q HA 0.190 4.531 4.340 0.000 0.000 0.258 159 Q C -1.288 174.533 176.000 -0.298 0.000 0.957 159 Q CA 0.021 55.755 55.803 -0.114 0.000 0.919 159 Q CB 0.311 29.015 28.738 -0.057 0.000 1.185 159 Q HN 0.362 nan 8.270 nan 0.000 0.408 160 Y N 0.801 121.138 120.300 0.061 0.000 2.602 160 Y HA 0.695 5.245 4.550 -0.000 0.000 0.342 160 Y C -0.322 175.642 175.900 0.106 0.000 1.029 160 Y CA -1.023 57.128 58.100 0.084 0.000 1.080 160 Y CB 2.192 40.707 38.460 0.091 0.000 1.284 160 Y HN 0.665 nan 8.280 nan 0.000 0.485 161 A N 1.290 124.299 122.820 0.315 0.000 2.330 161 A HA 0.564 4.884 4.320 0.000 0.000 0.313 161 A C -1.992 175.803 177.584 0.352 0.000 1.124 161 A CA -0.538 51.666 52.037 0.278 0.000 0.774 161 A CB 0.432 19.549 19.000 0.196 0.000 1.198 161 A HN 0.830 nan 8.150 nan 0.000 0.465 162 W N 1.985 123.367 121.300 0.137 0.000 2.606 162 W HA 0.673 5.333 4.660 0.000 0.000 0.332 162 W C -0.374 176.251 176.519 0.177 0.000 1.052 162 W CA -0.220 57.208 57.345 0.138 0.000 1.223 162 W CB 1.165 30.639 29.460 0.023 0.000 1.383 162 W HN 0.772 nan 8.180 nan 0.000 0.524 163 E N 3.770 123.825 120.200 -0.240 0.000 2.343 163 E HA 0.530 4.880 4.350 0.000 0.000 0.278 163 E C -1.765 174.505 176.600 -0.550 0.000 0.910 163 E CA -0.646 55.635 56.400 -0.199 0.000 0.757 163 E CB 2.166 31.872 29.700 0.011 0.000 1.218 163 E HN 0.269 nan 8.360 nan 0.000 0.435 164 S N 1.496 117.044 115.700 -0.253 0.000 2.535 164 S HA 0.370 4.840 4.470 0.000 0.000 0.272 164 S C -1.076 173.693 174.600 0.280 0.000 1.149 164 S CA -0.569 57.635 58.200 0.008 0.000 0.888 164 S CB 1.616 64.919 63.200 0.171 0.000 1.110 164 S HN 0.362 nan 8.310 nan 0.000 0.463 165 S N 2.730 118.570 115.700 0.233 0.000 2.562 165 S HA 0.658 5.128 4.470 0.000 0.000 0.246 165 S C 0.721 175.464 174.600 0.238 0.000 1.056 165 S CA 0.112 58.473 58.200 0.268 0.000 1.042 165 S CB -0.237 63.047 63.200 0.139 0.000 0.822 165 S HN 1.632 nan 8.310 nan 0.000 0.465 166 A N 1.172 124.124 122.820 0.220 0.000 5.953 166 A HA 0.162 4.482 4.320 0.000 0.000 0.267 166 A C 1.373 179.053 177.584 0.160 0.000 2.116 166 A CA 0.478 52.543 52.037 0.046 0.000 0.711 166 A CB -1.714 17.203 19.000 -0.139 0.000 1.100 166 A HN 1.868 nan 8.150 nan 0.000 0.364 167 G N -2.591 106.262 108.800 0.089 0.000 2.179 167 G HA2 0.361 4.321 3.960 0.000 0.000 0.260 167 G HA3 0.361 4.321 3.960 0.000 0.000 0.260 167 G C 1.357 176.350 174.900 0.156 0.000 0.977 167 G CA 1.022 46.182 45.100 0.101 0.000 0.641 167 G HN 3.208 nan 8.290 nan 0.000 0.533 168 G N -1.967 107.015 108.800 0.304 0.000 2.195 168 G HA2 0.214 4.174 3.960 0.000 0.000 0.224 168 G HA3 0.214 4.174 3.960 0.000 0.000 0.224 168 G C 0.532 175.670 174.900 0.396 0.000 0.990 168 G CA 1.332 46.668 45.100 0.393 0.000 0.639 168 G HN 2.538 nan 8.290 nan 0.000 0.514 169 S N -0.435 115.404 115.700 0.232 0.000 2.595 169 S HA 0.924 5.394 4.470 0.000 0.000 0.281 169 S C -0.726 173.683 174.600 -0.318 0.000 1.117 169 S CA -0.291 57.792 58.200 -0.195 0.000 0.873 169 S CB 2.669 65.778 63.200 -0.152 0.000 1.108 169 S HN 1.750 nan 8.310 nan 0.000 0.477 170 F N -1.097 118.527 119.950 -0.543 0.000 2.613 170 F HA 0.841 5.368 4.527 0.000 0.000 0.310 170 F C -0.616 175.001 175.800 -0.305 0.000 1.085 170 F CA -0.700 56.953 58.000 -0.578 0.000 0.945 170 F CB 1.293 39.718 39.000 -0.959 0.000 1.298 170 F HN 0.792 nan 8.300 nan 0.000 0.455 171 T N 0.318 114.811 114.554 -0.101 0.000 2.855 171 T HA 0.813 5.163 4.350 0.000 0.000 0.281 171 T C -1.172 173.621 174.700 0.154 0.000 1.007 171 T CA -0.729 61.387 62.100 0.027 0.000 1.009 171 T CB 1.543 70.395 68.868 -0.026 0.000 0.983 171 T HN 0.730 nan 8.240 nan 0.000 0.455 172 V N 3.780 123.890 119.914 0.327 0.000 2.604 172 V HA 0.805 4.925 4.120 0.000 0.000 0.305 172 V C 0.046 176.310 176.094 0.284 0.000 1.043 172 V CA -1.011 61.490 62.300 0.336 0.000 0.888 172 V CB 1.624 33.677 31.823 0.384 0.000 0.995 172 V HN 1.175 nan 8.190 nan 0.000 0.429 173 R N 1.156 121.829 120.500 0.288 0.000 2.764 173 R HA 0.654 4.994 4.340 0.000 0.000 0.270 173 R C -0.642 175.827 176.300 0.282 0.000 1.014 173 R CA -0.645 55.603 56.100 0.246 0.000 0.904 173 R CB 1.798 32.181 30.300 0.139 0.000 1.236 173 R HN 0.645 nan 8.270 nan 0.000 0.466 174 T N -1.154 113.488 114.554 0.147 0.000 2.907 174 T HA 0.143 4.493 4.350 0.000 0.000 0.298 174 T C -0.264 174.404 174.700 -0.054 0.000 1.017 174 T CA -0.450 61.585 62.100 -0.108 0.000 1.118 174 T CB 0.975 69.741 68.868 -0.171 0.000 0.948 174 T HN 0.595 nan 8.240 nan 0.000 0.531 175 D N 1.063 121.404 120.400 -0.099 0.000 2.233 175 D HA 0.351 4.991 4.640 0.000 0.000 0.240 175 D C 0.983 177.255 176.300 -0.046 0.000 1.074 175 D CA -0.470 53.518 54.000 -0.021 0.000 0.838 175 D CB 1.619 42.430 40.800 0.018 0.000 1.124 175 D HN 0.691 nan 8.370 nan 0.000 0.475 176 T N 1.364 115.906 114.554 -0.019 0.000 3.001 176 T HA 0.282 4.632 4.350 0.000 0.000 0.251 176 T C 1.245 175.943 174.700 -0.003 0.000 1.040 176 T CA 0.477 62.566 62.100 -0.019 0.000 0.985 176 T CB -0.287 68.571 68.868 -0.017 0.000 1.011 176 T HN 0.384 nan 8.240 nan 0.000 0.509 177 G N 1.437 110.243 108.800 0.010 0.000 2.221 177 G HA2 0.011 3.971 3.960 0.000 0.000 0.536 177 G HA3 0.011 3.971 3.960 0.000 0.000 0.536 177 G C -0.236 174.673 174.900 0.015 0.000 1.308 177 G CA -0.422 44.689 45.100 0.018 0.000 1.227 177 G HN 0.440 nan 8.290 nan 0.000 0.674 178 E N 1.987 122.200 120.200 0.022 0.000 2.463 178 E HA 0.111 4.461 4.350 0.000 0.000 0.248 178 E C -1.706 174.904 176.600 0.018 0.000 1.106 178 E CA -1.239 55.173 56.400 0.021 0.000 0.946 178 E CB 0.195 29.912 29.700 0.028 0.000 0.971 178 E HN 0.153 nan 8.360 nan 0.000 0.478 179 P HA -0.129 nan 4.420 nan 0.000 0.261 179 P C 0.547 177.856 177.300 0.015 0.000 1.165 179 P CA 0.645 63.750 63.100 0.008 0.000 0.759 179 P CB 0.301 32.005 31.700 0.006 0.000 0.772 180 M N 1.145 120.754 119.600 0.015 0.000 2.308 180 M HA 0.305 4.785 4.480 0.000 0.000 0.269 180 M C 1.181 177.489 176.300 0.014 0.000 1.040 180 M CA 0.783 56.095 55.300 0.020 0.000 1.024 180 M CB 0.425 33.038 32.600 0.023 0.000 1.465 180 M HN 0.439 nan 8.290 nan 0.000 0.517 181 G N 2.226 111.030 108.800 0.006 0.000 3.909 181 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 181 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 181 G C 0.234 175.126 174.900 -0.015 0.000 1.404 181 G CA 0.340 45.439 45.100 -0.002 0.000 0.905 181 G HN 0.673 nan 8.290 nan 0.000 0.589 182 R N -0.155 120.331 120.500 -0.023 0.000 3.070 182 R HA 0.534 4.874 4.340 0.000 0.000 0.249 182 R C -0.036 176.234 176.300 -0.051 0.000 1.124 182 R CA 0.689 56.764 56.100 -0.043 0.000 1.111 182 R CB 0.464 30.720 30.300 -0.074 0.000 1.268 182 R HN 2.202 nan 8.270 nan 0.000 0.466 183 G N 0.973 109.747 108.800 -0.044 0.000 2.291 183 G HA2 0.116 4.076 3.960 0.000 0.000 0.249 183 G HA3 0.116 4.076 3.960 0.000 0.000 0.249 183 G C -1.560 173.321 174.900 -0.031 0.000 1.340 183 G CA -0.304 44.764 45.100 -0.053 0.000 1.017 183 G HN 0.534 nan 8.290 nan 0.000 0.470 184 T N 0.741 115.273 114.554 -0.038 0.000 2.993 184 T HA 0.630 4.980 4.350 0.000 0.000 0.312 184 T C -0.949 173.736 174.700 -0.026 0.000 1.115 184 T CA -0.650 61.429 62.100 -0.035 0.000 1.027 184 T CB 2.000 70.825 68.868 -0.071 0.000 1.116 184 T HN 0.557 nan 8.240 nan 0.000 0.464 185 K N 2.137 122.533 120.400 -0.008 0.000 2.358 185 K HA 0.623 4.943 4.320 0.000 0.000 0.260 185 K C -1.085 175.523 176.600 0.014 0.000 0.956 185 K CA -0.718 55.565 56.287 -0.006 0.000 0.834 185 K CB 2.033 34.535 32.500 0.003 0.000 1.102 185 K HN 0.303 nan 8.250 nan 0.000 0.431 186 V N 5.854 125.773 119.914 0.008 0.000 2.333 186 V HA 0.329 4.449 4.120 0.000 0.000 0.274 186 V C 0.009 176.098 176.094 -0.009 0.000 1.028 186 V CA -0.660 61.664 62.300 0.040 0.000 0.851 186 V CB 0.647 32.510 31.823 0.066 0.000 1.000 186 V HN 0.623 nan 8.190 nan 0.000 0.456 187 I N 6.242 126.807 120.570 -0.008 0.000 2.312 187 I HA 0.378 4.548 4.170 0.000 0.000 0.290 187 I C -0.347 175.647 176.117 -0.205 0.000 1.008 187 I CA -0.337 60.887 61.300 -0.126 0.000 1.226 187 I CB 1.127 39.046 38.000 -0.136 0.000 1.371 187 I HN 0.348 nan 8.210 nan 0.000 0.468 188 L N 6.333 127.411 121.223 -0.242 0.000 2.255 188 L HA 0.341 4.681 4.340 0.000 0.000 0.289 188 L C 0.059 176.763 176.870 -0.277 0.000 1.046 188 L CA -0.553 54.144 54.840 -0.239 0.000 0.816 188 L CB 0.249 42.166 42.059 -0.237 0.000 1.197 188 L HN 0.526 nan 8.230 nan 0.000 0.427 189 H N 5.458 124.483 119.070 -0.075 0.000 2.911 189 H HA 0.252 4.808 4.556 0.000 0.000 0.273 189 H C -0.018 175.269 175.328 -0.068 0.000 1.157 189 H CA -0.432 55.590 56.048 -0.044 0.000 1.402 189 H CB 0.766 30.522 29.762 -0.010 0.000 1.463 189 H HN 0.442 nan 8.280 nan 0.000 0.475 190 L N 2.984 124.209 121.223 0.004 0.000 2.456 190 L HA 0.054 4.394 4.340 0.000 0.000 0.272 190 L C 1.007 177.879 176.870 0.004 0.000 1.189 190 L CA -0.067 54.752 54.840 -0.034 0.000 0.846 190 L CB 0.562 42.609 42.059 -0.020 0.000 1.111 190 L HN 0.394 nan 8.230 nan 0.000 0.475 191 K N 1.848 122.241 120.400 -0.012 0.000 2.527 191 K HA -0.114 4.206 4.320 0.000 0.000 0.278 191 K C 1.111 177.726 176.600 0.024 0.000 0.981 191 K CA 0.210 56.506 56.287 0.014 0.000 1.009 191 K CB 0.451 32.959 32.500 0.013 0.000 0.895 191 K HN 0.577 nan 8.250 nan 0.000 0.493 192 E N 1.946 122.163 120.200 0.028 0.000 2.273 192 E HA -0.244 4.106 4.350 0.000 0.000 0.198 192 E C 0.453 177.067 176.600 0.023 0.000 1.002 192 E CA 1.696 58.112 56.400 0.026 0.000 0.828 192 E CB 0.186 29.902 29.700 0.026 0.000 0.747 192 E HN 0.609 nan 8.360 nan 0.000 0.491 193 D N -0.752 119.664 120.400 0.026 0.000 2.501 193 D HA -0.021 4.619 4.640 0.000 0.000 0.226 193 D C 0.223 176.538 176.300 0.024 0.000 1.198 193 D CA -0.085 53.928 54.000 0.022 0.000 0.830 193 D CB 0.288 41.104 40.800 0.027 0.000 1.014 193 D HN 0.040 nan 8.370 nan 0.000 0.496 194 Q N 0.451 120.274 119.800 0.039 0.000 2.155 194 Q HA 0.109 4.449 4.340 0.000 0.000 0.273 194 Q C 0.973 177.013 176.000 0.066 0.000 0.857 194 Q CA 0.133 55.986 55.803 0.083 0.000 1.116 194 Q CB 0.837 29.673 28.738 0.164 0.000 1.209 194 Q HN 0.400 nan 8.270 nan 0.000 0.460 195 T N -2.644 111.910 114.554 0.000 0.000 3.113 195 T HA -0.127 4.223 4.350 0.000 0.000 0.263 195 T C 1.471 176.131 174.700 -0.066 0.000 1.143 195 T CA 0.952 63.048 62.100 -0.006 0.000 1.090 195 T CB -0.003 68.862 68.868 -0.005 0.000 0.922 195 T HN 0.508 nan 8.240 nan 0.000 0.521 196 E N 0.338 120.420 120.200 -0.197 0.000 2.267 196 E HA -0.219 4.131 4.350 0.000 0.000 0.197 196 E C 0.859 177.261 176.600 -0.329 0.000 0.998 196 E CA 0.964 57.179 56.400 -0.308 0.000 0.830 196 E CB -0.692 28.737 29.700 -0.452 0.000 0.751 196 E HN 0.671 nan 8.360 nan 0.000 0.491 197 Y N 0.643 120.974 120.300 0.052 0.000 2.502 197 Y HA 0.209 4.759 4.550 -0.001 0.000 0.295 197 Y C 1.529 177.470 175.900 0.068 0.000 1.193 197 Y CA 0.261 58.419 58.100 0.096 0.000 1.295 197 Y CB 0.195 38.756 38.460 0.169 0.000 1.059 197 Y HN 0.046 nan 8.280 nan 0.000 0.514 198 L N -0.719 120.567 121.223 0.106 0.000 2.640 198 L HA 0.149 4.489 4.340 0.000 0.000 0.230 198 L C 0.336 177.233 176.870 0.044 0.000 1.123 198 L CA 0.054 54.937 54.840 0.072 0.000 0.900 198 L CB 0.177 42.263 42.059 0.045 0.000 1.146 198 L HN -0.044 nan 8.230 nan 0.000 0.484 199 E N 1.147 121.360 120.200 0.021 0.000 2.289 199 E HA -0.028 4.322 4.350 0.000 0.000 0.278 199 E C 0.667 177.282 176.600 0.025 0.000 1.032 199 E CA 0.065 56.470 56.400 0.008 0.000 0.854 199 E CB 1.722 31.409 29.700 -0.023 0.000 1.046 199 E HN 0.176 nan 8.360 nan 0.000 0.409 200 E N 4.060 124.274 120.200 0.025 0.000 2.058 200 E HA -0.273 4.077 4.350 0.000 0.000 0.194 200 E C 1.735 178.349 176.600 0.024 0.000 0.997 200 E CA 1.290 57.708 56.400 0.030 0.000 0.801 200 E CB 0.157 29.872 29.700 0.026 0.000 0.746 200 E HN 0.361 nan 8.360 nan 0.000 0.450 201 R N -0.078 120.429 120.500 0.012 0.000 2.081 201 R HA -0.158 4.182 4.340 0.000 0.000 0.235 201 R C 2.522 178.827 176.300 0.008 0.000 1.131 201 R CA 1.779 57.882 56.100 0.005 0.000 0.960 201 R CB -0.090 30.208 30.300 -0.003 0.000 0.856 201 R HN 0.001 nan 8.270 nan 0.000 0.436 202 R N 0.464 120.970 120.500 0.009 0.000 2.090 202 R HA 0.021 4.361 4.340 0.000 0.000 0.228 202 R C 1.905 178.244 176.300 0.064 0.000 1.110 202 R CA 1.375 57.486 56.100 0.018 0.000 0.973 202 R CB -0.263 30.019 30.300 -0.029 0.000 0.869 202 R HN 0.255 nan 8.270 nan 0.000 0.440 203 I N 0.510 121.122 120.570 0.071 0.000 2.252 203 I HA -0.243 3.927 4.170 0.000 0.000 0.245 203 I C 2.038 178.177 176.117 0.038 0.000 1.102 203 I CA 1.286 62.632 61.300 0.077 0.000 1.385 203 I CB -0.310 37.736 38.000 0.077 0.000 1.064 203 I HN 0.135 nan 8.210 nan 0.000 0.414 204 K N 0.826 121.241 120.400 0.025 0.000 2.020 204 K HA -0.282 4.038 4.320 0.000 0.000 0.212 204 K C 2.087 178.684 176.600 -0.005 0.000 1.050 204 K CA 1.994 58.285 56.287 0.006 0.000 0.929 204 K CB -0.362 32.139 32.500 0.003 0.000 0.714 204 K HN 0.378 nan 8.250 nan 0.000 0.443 205 E N 1.152 121.353 120.200 0.002 0.000 2.097 205 E HA -0.218 4.132 4.350 0.000 0.000 0.196 205 E C 1.978 178.575 176.600 -0.005 0.000 1.000 205 E CA 1.260 57.655 56.400 -0.008 0.000 0.804 205 E CB -0.058 29.643 29.700 0.002 0.000 0.740 205 E HN 0.297 nan 8.360 nan 0.000 0.454 206 I N 0.366 120.957 120.570 0.034 0.000 2.353 206 I HA -0.197 3.973 4.170 0.000 0.000 0.248 206 I C 2.377 178.513 176.117 0.031 0.000 1.119 206 I CA 0.437 61.780 61.300 0.071 0.000 1.417 206 I CB -0.047 38.005 38.000 0.087 0.000 1.078 206 I HN 0.048 nan 8.210 nan 0.000 0.421 207 V N 1.269 121.177 119.914 -0.010 0.000 2.427 207 V HA -0.279 3.841 4.120 0.000 0.000 0.248 207 V C 2.525 178.578 176.094 -0.070 0.000 1.051 207 V CA 1.899 64.178 62.300 -0.034 0.000 1.048 207 V CB -0.669 31.136 31.823 -0.031 0.000 0.666 207 V HN 0.433 nan 8.190 nan 0.000 0.456 208 K N 0.672 121.023 120.400 -0.082 0.000 2.097 208 K HA -0.221 4.099 4.320 0.000 0.000 0.205 208 K C 2.243 178.730 176.600 -0.189 0.000 1.050 208 K CA 1.757 57.965 56.287 -0.132 0.000 0.938 208 K CB -0.123 32.316 32.500 -0.101 0.000 0.718 208 K HN 0.403 nan 8.250 nan 0.000 0.442 209 K N -0.847 119.443 120.400 -0.183 0.000 2.103 209 K HA -0.136 4.184 4.320 0.000 0.000 0.204 209 K C 1.364 177.722 176.600 -0.404 0.000 1.052 209 K CA 1.310 57.410 56.287 -0.311 0.000 0.945 209 K CB 0.120 32.394 32.500 -0.376 0.000 0.722 209 K HN 0.310 nan 8.250 nan 0.000 0.443 210 H N -1.815 117.190 119.070 -0.108 0.000 3.255 210 H HA 0.267 4.824 4.556 0.001 0.000 0.256 210 H C 0.215 175.484 175.328 -0.099 0.000 1.049 210 H CA 0.277 56.270 56.048 -0.092 0.000 1.202 210 H CB 1.393 31.101 29.762 -0.089 0.000 1.497 210 H HN 0.051 nan 8.280 nan 0.000 0.503 211 S N 0.851 116.537 115.700 -0.024 0.000 3.031 211 S HA -0.002 4.468 4.470 0.000 0.000 0.253 211 S C 1.527 176.055 174.600 -0.120 0.000 0.996 211 S CA -0.321 57.855 58.200 -0.040 0.000 1.098 211 S CB 0.741 63.928 63.200 -0.022 0.000 1.042 211 S HN 0.440 nan 8.310 nan 0.000 0.593 212 Q N 0.402 120.023 119.800 -0.299 0.000 2.437 212 Q HA 0.042 4.382 4.340 0.000 0.000 0.210 212 Q C 0.285 176.021 176.000 -0.440 0.000 0.972 212 Q CA 1.447 56.976 55.803 -0.456 0.000 0.903 212 Q CB -0.479 27.856 28.738 -0.671 0.000 0.967 212 Q HN 0.481 nan 8.270 nan 0.000 0.486 213 F N 0.417 120.366 119.950 -0.001 0.000 2.661 213 F HA 0.368 4.893 4.527 -0.004 0.000 0.306 213 F C 0.330 176.126 175.800 -0.007 0.000 1.094 213 F CA -1.500 56.495 58.000 -0.008 0.000 1.254 213 F CB 0.451 39.444 39.000 -0.011 0.000 1.040 213 F HN -0.019 nan 8.300 nan 0.000 0.562 214 I N 1.088 121.740 120.570 0.137 0.000 2.741 214 I HA -0.040 4.130 4.170 0.000 0.000 0.288 214 I C 1.721 177.881 176.117 0.073 0.000 1.192 214 I CA 0.506 61.876 61.300 0.116 0.000 1.426 214 I CB 0.176 38.244 38.000 0.112 0.000 1.367 214 I HN 0.266 nan 8.210 nan 0.000 0.563 215 G N 6.750 115.543 108.800 -0.010 0.000 3.028 215 G HA2 -0.085 3.876 3.960 0.000 0.000 0.205 215 G HA3 -0.085 3.876 3.960 0.000 0.000 0.205 215 G C -0.021 174.559 174.900 -0.533 0.000 1.182 215 G CA 0.242 45.186 45.100 -0.259 0.000 0.860 215 G HN 0.529 nan 8.290 nan 0.000 0.507 216 Y N -0.575 119.751 120.300 0.043 0.000 2.512 216 Y HA 0.396 4.946 4.550 0.001 0.000 0.348 216 Y C -2.074 173.859 175.900 0.055 0.000 0.990 216 Y CA -2.767 55.362 58.100 0.047 0.000 1.033 216 Y CB 2.048 40.534 38.460 0.043 0.000 1.259 216 Y HN -0.129 nan 8.280 nan 0.000 0.461 217 P HA 0.125 nan 4.420 nan 0.000 0.263 217 P C -0.655 176.734 177.300 0.149 0.000 1.195 217 P CA 0.639 63.826 63.100 0.146 0.000 0.762 217 P CB 0.654 32.445 31.700 0.150 0.000 0.799 218 I N 3.078 123.706 120.570 0.098 0.000 2.354 218 I HA 0.172 4.342 4.170 0.000 0.000 0.286 218 I C 0.311 176.467 176.117 0.064 0.000 1.007 218 I CA -0.197 61.148 61.300 0.076 0.000 1.167 218 I CB 1.349 39.379 38.000 0.050 0.000 1.320 218 I HN 0.157 nan 8.210 nan 0.000 0.458 219 T N 7.086 121.686 114.554 0.077 0.000 2.749 219 T HA 0.352 4.702 4.350 0.000 0.000 0.287 219 T C -0.367 174.439 174.700 0.176 0.000 0.970 219 T CA -0.392 61.780 62.100 0.121 0.000 0.980 219 T CB 1.275 70.239 68.868 0.160 0.000 0.924 219 T HN 0.212 nan 8.240 nan 0.000 0.456 220 L N 5.387 126.700 121.223 0.150 0.000 2.268 220 L HA 0.497 4.837 4.340 0.000 0.000 0.289 220 L C -0.893 176.137 176.870 0.265 0.000 1.064 220 L CA -0.630 54.304 54.840 0.157 0.000 0.824 220 L CB -0.740 41.368 42.059 0.082 0.000 1.202 220 L HN 0.391 nan 8.230 nan 0.000 0.433 221 F N 4.210 124.150 119.950 -0.017 0.000 2.496 221 F HA 0.277 4.803 4.527 -0.000 0.000 0.344 221 F C 0.733 176.529 175.800 -0.007 0.000 1.155 221 F CA -0.274 57.717 58.000 -0.016 0.000 1.302 221 F CB 0.601 39.591 39.000 -0.016 0.000 1.159 221 F HN 0.205 nan 8.300 nan 0.000 0.595 222 V N 1.695 121.683 119.914 0.122 0.000 2.973 222 V HA 0.333 4.453 4.120 0.000 0.000 0.314 222 V C -0.186 175.953 176.094 0.075 0.000 1.066 222 V CA -1.030 61.311 62.300 0.068 0.000 1.021 222 V CB 1.591 33.421 31.823 0.012 0.000 1.076 222 V HN 0.607 nan 8.190 nan 0.000 0.462 223 E N 1.300 121.533 120.200 0.054 0.000 2.183 223 E HA 0.767 5.117 4.350 0.000 0.000 0.271 223 E C -0.197 176.418 176.600 0.026 0.000 0.919 223 E CA -0.428 56.000 56.400 0.046 0.000 0.781 223 E CB 1.903 31.630 29.700 0.044 0.000 1.140 223 E HN 0.807 nan 8.360 nan 0.000 0.402 224 K N 0.000 120.412 120.400 0.020 0.000 2.780 224 K HA 0.000 4.320 4.320 0.000 0.000 0.191 224 K CA 0.000 nan 56.287 nan 0.000 0.838 224 K CB 0.000 nan 32.500 nan 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543