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 3npy_1_A DATA FIRST_RESID 5 DATA SEQUENCE YRVRKNVLHL TDTEKRDFVR TVLILKEKGI YDRYIAWHGA AGKFHTPPGS DATA SEQUENCE DRNAAHMSSA FLPWHREYLL RFERDLQSIN PEVTLPYWEW ETDAQMQDPS DATA SEQUENCE QSQIWSADFM GGNGNPIKDF IVDTGPFAAG RWTTIDEQGN PSGGLKRNFG DATA SEQUENCE ATKEAPTLPT RDDVLNALKI TQYDTPPWDM TSQNSFRNQL EGFINGPQLH DATA SEQUENCE NRVHRWVGGQ MGVVPTAPND PVFFLHHANV DRIWAVWQII HXXXNYQPMK DATA SEQUENCE NGPFGQNFRD PMYPWNTTPE DVMNHRKLGY VYDI 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.931 175.900 0.052 0.000 1.272 5 Y CA 0.000 58.122 58.100 0.036 0.000 1.940 5 Y CB 0.000 38.468 38.460 0.014 0.000 1.050 6 R N 1.584 122.115 120.500 0.052 0.000 2.297 6 R HA 0.559 4.933 4.340 0.057 0.000 0.308 6 R C -1.029 175.279 176.300 0.012 0.000 1.029 6 R CA -0.404 55.695 56.100 -0.002 0.000 0.929 6 R CB 1.938 32.289 30.300 0.085 0.000 1.046 6 R HN 0.037 nan 8.270 nan 0.000 0.461 7 V N 4.946 124.837 119.914 -0.038 0.000 2.370 7 V HA 0.367 4.521 4.120 0.057 0.000 0.283 7 V C -0.497 175.611 176.094 0.024 0.000 1.023 7 V CA -0.739 61.562 62.300 0.002 0.000 0.857 7 V CB 1.333 33.145 31.823 -0.018 0.000 0.985 7 V HN 0.679 nan 8.190 nan 0.000 0.443 8 R N 5.518 126.041 120.500 0.037 0.000 2.202 8 R HA 0.483 4.857 4.340 0.057 0.000 0.334 8 R C -0.403 176.059 176.300 0.270 0.000 1.036 8 R CA -0.194 55.955 56.100 0.082 0.000 0.878 8 R CB 0.964 31.201 30.300 -0.105 0.000 1.067 8 R HN 0.678 nan 8.270 nan 0.000 0.457 9 K N 1.689 122.170 120.400 0.136 0.000 2.156 9 K HA 0.198 4.552 4.320 0.057 0.000 0.250 9 K C -0.247 176.057 176.600 -0.494 0.000 0.955 9 K CA -1.045 55.238 56.287 -0.006 0.000 0.855 9 K CB 1.152 33.629 32.500 -0.038 0.000 1.101 9 K HN 0.387 nan 8.250 nan 0.000 0.434 10 N N 1.349 119.549 118.700 -0.834 0.000 2.458 10 N HA -0.063 4.711 4.740 0.057 0.000 0.258 10 N C 0.861 175.976 175.510 -0.658 0.000 1.219 10 N CA 0.259 52.534 53.050 -1.291 0.000 0.902 10 N CB 1.075 38.934 38.487 -1.047 0.000 1.076 10 N HN 0.311 nan 8.380 nan 0.000 0.455 11 V N 4.697 124.302 119.914 -0.515 0.000 2.688 11 V HA -0.210 3.944 4.120 0.057 0.000 0.256 11 V C 2.164 178.106 176.094 -0.253 0.000 1.084 11 V CA 1.272 63.397 62.300 -0.292 0.000 1.103 11 V CB -0.392 31.337 31.823 -0.156 0.000 0.688 11 V HN 0.640 nan 8.190 nan 0.000 0.480 12 L N -0.934 120.161 121.223 -0.214 0.000 2.240 12 L HA -0.073 4.301 4.340 0.057 0.000 0.211 12 L C 2.030 178.985 176.870 0.142 0.000 1.106 12 L CA 1.196 56.012 54.840 -0.039 0.000 0.793 12 L CB -0.581 41.502 42.059 0.039 0.000 0.927 12 L HN 0.504 nan 8.230 nan 0.000 0.446 13 H N -0.634 118.343 119.070 -0.155 0.000 2.539 13 H HA 0.169 4.760 4.556 0.058 0.000 0.267 13 H C 0.346 175.607 175.328 -0.112 0.000 0.982 13 H CA -0.430 55.549 56.048 -0.114 0.000 1.146 13 H CB 0.341 30.052 29.762 -0.084 0.000 1.382 13 H HN 0.215 nan 8.280 nan 0.000 0.577 14 L N 3.207 124.406 121.223 -0.041 0.000 2.270 14 L HA 0.095 4.469 4.340 0.057 0.000 0.286 14 L C 0.678 177.495 176.870 -0.088 0.000 1.059 14 L CA -0.730 54.060 54.840 -0.082 0.000 0.839 14 L CB 0.825 42.791 42.059 -0.154 0.000 1.221 14 L HN 0.246 nan 8.230 nan 0.000 0.431 15 T N -1.847 112.677 114.554 -0.049 0.000 2.934 15 T HA -0.125 4.259 4.350 0.057 0.000 0.321 15 T C 0.924 175.592 174.700 -0.052 0.000 1.080 15 T CA -0.264 61.809 62.100 -0.045 0.000 1.132 15 T CB 0.666 69.520 68.868 -0.024 0.000 1.039 15 T HN 0.557 nan 8.240 nan 0.000 0.543 16 D N 0.702 121.072 120.400 -0.050 0.000 2.239 16 D HA -0.119 4.555 4.640 0.057 0.000 0.202 16 D C 2.164 178.456 176.300 -0.014 0.000 0.993 16 D CA 1.989 55.962 54.000 -0.046 0.000 0.874 16 D CB -0.134 40.646 40.800 -0.033 0.000 0.922 16 D HN 0.859 nan 8.370 nan 0.000 0.464 17 T N -1.650 112.902 114.554 -0.002 0.000 2.978 17 T HA -0.025 4.359 4.350 0.057 0.000 0.262 17 T C 1.656 176.380 174.700 0.040 0.000 1.063 17 T CA 0.711 62.822 62.100 0.018 0.000 1.140 17 T CB -0.089 68.786 68.868 0.012 0.000 0.886 17 T HN 0.096 nan 8.240 nan 0.000 0.470 18 E N 0.630 120.848 120.200 0.031 0.000 2.110 18 E HA -0.091 4.293 4.350 0.057 0.000 0.193 18 E C 2.362 179.037 176.600 0.125 0.000 0.988 18 E CA 0.977 57.413 56.400 0.060 0.000 0.804 18 E CB 0.042 29.757 29.700 0.026 0.000 0.745 18 E HN 0.540 nan 8.360 nan 0.000 0.458 19 K N 0.433 120.884 120.400 0.084 0.000 2.062 19 K HA -0.116 4.238 4.320 0.057 0.000 0.205 19 K C 2.260 179.047 176.600 0.312 0.000 1.051 19 K CA 0.800 57.204 56.287 0.195 0.000 0.941 19 K CB -0.105 32.324 32.500 -0.119 0.000 0.719 19 K HN -0.050 nan 8.250 nan 0.000 0.440 20 R N 1.538 122.138 120.500 0.168 0.000 2.091 20 R HA -0.166 4.208 4.340 0.057 0.000 0.238 20 R C 1.513 177.892 176.300 0.131 0.000 1.136 20 R CA 2.036 58.216 56.100 0.134 0.000 0.959 20 R CB -0.090 30.252 30.300 0.069 0.000 0.856 20 R HN 0.113 nan 8.270 nan 0.000 0.437 21 D N -0.318 120.160 120.400 0.130 0.000 2.144 21 D HA -0.163 4.511 4.640 0.057 0.000 0.200 21 D C 1.605 177.985 176.300 0.133 0.000 0.978 21 D CA 1.033 55.095 54.000 0.103 0.000 0.833 21 D CB -0.251 40.600 40.800 0.085 0.000 0.961 21 D HN 0.223 nan 8.370 nan 0.000 0.470 22 F N 1.846 121.855 119.950 0.098 0.000 2.075 22 F HA -0.222 4.336 4.527 0.053 0.000 0.297 22 F C 2.238 178.106 175.800 0.113 0.000 1.113 22 F CA 1.103 59.170 58.000 0.112 0.000 1.218 22 F CB -0.430 38.683 39.000 0.188 0.000 0.984 22 F HN -0.247 nan 8.300 nan 0.000 0.472 23 V N 1.019 121.049 119.914 0.193 0.000 2.332 23 V HA -0.318 3.836 4.120 0.057 0.000 0.248 23 V C 2.636 178.705 176.094 -0.042 0.000 1.055 23 V CA 2.262 64.603 62.300 0.069 0.000 1.038 23 V CB -0.735 31.158 31.823 0.116 0.000 0.651 23 V HN 0.300 nan 8.190 nan 0.000 0.450 24 R N -0.361 120.130 120.500 -0.015 0.000 2.096 24 R HA -0.183 4.190 4.340 0.057 0.000 0.240 24 R C 2.406 178.672 176.300 -0.058 0.000 1.139 24 R CA 2.181 58.264 56.100 -0.029 0.000 0.952 24 R CB -0.636 29.660 30.300 -0.006 0.000 0.854 24 R HN 0.539 nan 8.270 nan 0.000 0.436 25 T N 0.291 114.780 114.554 -0.108 0.000 2.821 25 T HA -0.078 4.306 4.350 0.057 0.000 0.267 25 T C 1.851 176.446 174.700 -0.174 0.000 1.046 25 T CA 1.140 63.150 62.100 -0.150 0.000 1.139 25 T CB -0.065 68.687 68.868 -0.193 0.000 0.871 25 T HN 0.021 nan 8.240 nan 0.000 0.454 26 V N 1.425 121.203 119.914 -0.227 0.000 2.515 26 V HA -0.072 4.082 4.120 0.057 0.000 0.250 26 V C 2.390 178.554 176.094 0.117 0.000 1.058 26 V CA 1.289 63.537 62.300 -0.086 0.000 1.064 26 V CB -0.619 31.135 31.823 -0.115 0.000 0.675 26 V HN 0.453 nan 8.190 nan 0.000 0.461 27 L N -0.849 120.442 121.223 0.113 0.000 2.093 27 L HA -0.120 4.254 4.340 0.057 0.000 0.208 27 L C 2.425 179.337 176.870 0.070 0.000 1.085 27 L CA 1.050 55.986 54.840 0.161 0.000 0.755 27 L CB -0.469 41.642 42.059 0.087 0.000 0.904 27 L HN 0.237 nan 8.230 nan 0.000 0.435 28 I N -0.460 120.121 120.570 0.018 0.000 2.226 28 I HA -0.259 3.945 4.170 0.057 0.000 0.245 28 I C 2.496 178.615 176.117 0.003 0.000 1.100 28 I CA 1.347 62.645 61.300 -0.003 0.000 1.374 28 I CB -0.813 37.171 38.000 -0.027 0.000 1.057 28 I HN 0.220 nan 8.210 nan 0.000 0.413 29 L N 0.871 122.098 121.223 0.006 0.000 2.042 29 L HA -0.214 4.160 4.340 0.057 0.000 0.210 29 L C 2.507 179.439 176.870 0.102 0.000 1.076 29 L CA 1.760 56.625 54.840 0.041 0.000 0.749 29 L CB -1.034 41.046 42.059 0.035 0.000 0.893 29 L HN 0.152 nan 8.230 nan 0.000 0.432 30 K N -0.450 119.999 120.400 0.082 0.000 2.002 30 K HA -0.169 4.185 4.320 0.057 0.000 0.209 30 K C 2.142 178.718 176.600 -0.041 0.000 1.048 30 K CA 1.366 57.636 56.287 -0.028 0.000 0.930 30 K CB -0.296 32.084 32.500 -0.200 0.000 0.714 30 K HN 0.122 nan 8.250 nan 0.000 0.438 31 E N 0.850 121.037 120.200 -0.021 0.000 2.118 31 E HA -0.181 4.203 4.350 0.057 0.000 0.195 31 E C 1.784 178.375 176.600 -0.016 0.000 0.992 31 E CA 1.248 57.634 56.400 -0.023 0.000 0.804 31 E CB 0.051 29.746 29.700 -0.009 0.000 0.741 31 E HN 0.314 nan 8.360 nan 0.000 0.458 32 K N -1.266 119.131 120.400 -0.004 0.000 2.148 32 K HA -0.085 4.269 4.320 0.057 0.000 0.204 32 K C 1.279 177.876 176.600 -0.005 0.000 1.050 32 K CA 0.896 57.180 56.287 -0.005 0.000 0.942 32 K CB 0.115 32.613 32.500 -0.002 0.000 0.724 32 K HN 0.287 nan 8.250 nan 0.000 0.446 33 G N 0.331 109.134 108.800 0.006 0.000 2.168 33 G HA2 -0.164 3.830 3.960 0.057 0.000 0.197 33 G HA3 -0.164 3.830 3.960 0.057 0.000 0.197 33 G C 0.692 175.604 174.900 0.021 0.000 0.997 33 G CA -0.168 44.933 45.100 0.002 0.000 0.658 33 G HN 0.096 nan 8.290 nan 0.000 0.513 34 I N -0.152 120.455 120.570 0.061 0.000 2.400 34 I HA 0.040 4.243 4.170 0.057 0.000 0.248 34 I C 2.211 178.466 176.117 0.231 0.000 1.109 34 I CA 1.294 62.652 61.300 0.096 0.000 1.425 34 I CB -1.068 36.996 38.000 0.107 0.000 1.094 34 I HN 0.314 nan 8.210 nan 0.000 0.425 35 Y N 2.498 122.887 120.300 0.147 0.000 2.193 35 Y HA -0.306 4.282 4.550 0.062 0.000 0.285 35 Y C 2.230 178.251 175.900 0.202 0.000 1.166 35 Y CA 1.903 60.142 58.100 0.232 0.000 1.181 35 Y CB -0.073 38.470 38.460 0.139 0.000 0.976 35 Y HN 0.228 nan 8.280 nan 0.000 0.520 36 D N -0.434 120.085 120.400 0.198 0.000 2.178 36 D HA -0.140 4.534 4.640 0.057 0.000 0.201 36 D C 2.169 178.449 176.300 -0.033 0.000 0.980 36 D CA 1.157 55.210 54.000 0.088 0.000 0.842 36 D CB -0.240 40.579 40.800 0.033 0.000 0.948 36 D HN 0.402 nan 8.370 nan 0.000 0.472 37 R N -0.467 119.935 120.500 -0.164 0.000 2.105 37 R HA -0.145 4.229 4.340 0.057 0.000 0.239 37 R C 2.181 178.155 176.300 -0.544 0.000 1.135 37 R CA 0.955 56.739 56.100 -0.525 0.000 0.967 37 R CB -0.333 29.480 30.300 -0.813 0.000 0.861 37 R HN 0.316 nan 8.270 nan 0.000 0.442 38 Y N 0.491 120.717 120.300 -0.123 0.000 2.200 38 Y HA -0.112 4.467 4.550 0.047 0.000 0.290 38 Y C 2.162 178.257 175.900 0.326 0.000 1.137 38 Y CA 1.130 59.346 58.100 0.194 0.000 1.163 38 Y CB -0.185 38.261 38.460 -0.024 0.000 0.988 38 Y HN -0.046 nan 8.280 nan 0.000 0.518 39 I N -0.481 120.236 120.570 0.245 0.000 2.179 39 I HA -0.343 3.861 4.170 0.057 0.000 0.242 39 I C 2.588 178.844 176.117 0.232 0.000 1.088 39 I CA 1.265 62.692 61.300 0.211 0.000 1.357 39 I CB -0.666 37.432 38.000 0.163 0.000 1.051 39 I HN 0.186 nan 8.210 nan 0.000 0.409 40 A N 0.387 123.289 122.820 0.137 0.000 1.902 40 A HA -0.213 4.141 4.320 0.057 0.000 0.217 40 A C 2.121 179.836 177.584 0.219 0.000 1.181 40 A CA 1.275 53.372 52.037 0.101 0.000 0.623 40 A CB -0.906 18.071 19.000 -0.038 0.000 0.818 40 A HN 0.518 nan 8.150 nan 0.000 0.443 41 W N -0.240 121.133 121.300 0.122 0.000 2.355 41 W HA -0.141 4.576 4.660 0.094 0.000 0.309 41 W C 2.421 179.077 176.519 0.229 0.000 1.206 41 W CA 1.354 58.759 57.345 0.100 0.000 1.284 41 W CB -1.204 28.351 29.460 0.159 0.000 1.145 41 W HN 0.693 nan 8.180 nan 0.000 0.502 42 H N -0.496 118.872 119.070 0.496 0.000 2.389 42 H HA -0.088 4.498 4.556 0.051 0.000 0.299 42 H C 2.158 177.539 175.328 0.088 0.000 1.081 42 H CA 2.011 58.198 56.048 0.232 0.000 1.345 42 H CB -0.498 29.300 29.762 0.061 0.000 1.393 42 H HN 0.101 nan 8.280 nan 0.000 0.520 43 G N 0.213 109.117 108.800 0.173 0.000 2.418 43 G HA2 -0.214 3.780 3.960 0.057 0.000 0.217 43 G HA3 -0.214 3.780 3.960 0.057 0.000 0.217 43 G C 1.973 176.886 174.900 0.023 0.000 1.158 43 G CA 1.085 46.224 45.100 0.065 0.000 0.771 43 G HN 0.560 nan 8.290 nan 0.000 0.545 44 A N 1.228 124.110 122.820 0.104 0.000 1.902 44 A HA 0.273 4.627 4.320 0.057 0.000 0.217 44 A C 2.823 180.517 177.584 0.184 0.000 1.181 44 A CA 2.267 54.405 52.037 0.168 0.000 0.623 44 A CB -0.830 18.315 19.000 0.240 0.000 0.818 44 A HN 0.781 nan 8.150 nan 0.000 0.443 45 A N -0.510 122.357 122.820 0.079 0.000 1.933 45 A HA 0.113 4.467 4.320 0.057 0.000 0.218 45 A C 2.373 179.869 177.584 -0.146 0.000 1.175 45 A CA 1.874 53.892 52.037 -0.032 0.000 0.628 45 A CB -1.340 17.389 19.000 -0.451 0.000 0.814 45 A HN 0.778 nan 8.150 nan 0.000 0.444 46 G N -0.708 107.958 108.800 -0.223 0.000 2.471 46 G HA2 -0.156 3.837 3.960 0.057 0.000 0.219 46 G HA3 -0.156 3.837 3.960 0.057 0.000 0.219 46 G C 1.525 176.278 174.900 -0.245 0.000 1.125 46 G CA 0.931 45.897 45.100 -0.223 0.000 0.775 46 G HN 0.582 nan 8.290 nan 0.000 0.548 47 K N -0.824 119.460 120.400 -0.192 0.000 2.393 47 K HA 0.164 4.518 4.320 0.057 0.000 0.193 47 K C -0.220 176.154 176.600 -0.377 0.000 1.026 47 K CA -0.500 55.627 56.287 -0.266 0.000 1.064 47 K CB 0.290 32.736 32.500 -0.089 0.000 0.833 47 K HN 0.269 nan 8.250 nan 0.000 0.521 48 F N 3.526 123.235 119.950 -0.402 0.000 2.406 48 F HA 0.109 4.670 4.527 0.057 0.000 0.358 48 F C 0.107 175.705 175.800 -0.337 0.000 1.161 48 F CA -0.797 56.978 58.000 -0.375 0.000 1.185 48 F CB -0.058 38.691 39.000 -0.418 0.000 1.421 48 F HN 0.029 nan 8.300 nan 0.000 0.576 49 H N 2.488 121.337 119.070 -0.368 0.000 2.615 49 H HA 0.282 4.872 4.556 0.057 0.000 0.363 49 H C 0.222 175.331 175.328 -0.364 0.000 1.148 49 H CA 0.161 56.047 56.048 -0.270 0.000 1.401 49 H CB 1.178 30.816 29.762 -0.208 0.000 1.461 49 H HN 0.475 nan 8.280 nan 0.000 0.588 50 T N 0.893 115.429 114.554 -0.031 0.000 3.008 50 T HA 0.313 4.697 4.350 0.057 0.000 0.328 50 T C -2.919 171.796 174.700 0.026 0.000 1.020 50 T CA -1.688 60.401 62.100 -0.019 0.000 1.043 50 T CB 2.204 71.112 68.868 0.066 0.000 1.010 50 T HN 0.303 nan 8.240 nan 0.000 0.466 51 P HA 0.525 nan 4.420 nan 0.000 0.297 51 P C -2.861 174.391 177.300 -0.081 0.000 1.307 51 P CA -2.083 60.994 63.100 -0.038 0.000 0.773 51 P CB -0.420 31.275 31.700 -0.009 0.000 1.265 52 P HA 0.068 nan 4.420 nan 0.000 0.266 52 P C 1.001 178.234 177.300 -0.112 0.000 1.195 52 P CA 1.609 64.639 63.100 -0.117 0.000 0.768 52 P CB -0.310 31.317 31.700 -0.121 0.000 0.838 53 G N 1.158 109.860 108.800 -0.162 0.000 2.253 53 G HA2 -0.274 3.720 3.960 0.057 0.000 0.251 53 G HA3 -0.274 3.720 3.960 0.057 0.000 0.251 53 G C 0.689 175.442 174.900 -0.246 0.000 0.998 53 G CA 0.425 45.407 45.100 -0.196 0.000 0.621 53 G HN 0.769 nan 8.290 nan 0.000 0.524 54 S N -0.523 115.045 115.700 -0.221 0.000 2.641 54 S HA 0.465 4.968 4.470 0.057 0.000 0.261 54 S C 1.103 175.538 174.600 -0.275 0.000 1.257 54 S CA 0.722 58.815 58.200 -0.178 0.000 0.983 54 S CB 1.243 64.398 63.200 -0.075 0.000 0.990 54 S HN 0.204 nan 8.310 nan 0.000 0.572 55 D N -0.060 120.247 120.400 -0.156 0.000 2.346 55 D HA 0.118 4.791 4.640 0.057 0.000 0.206 55 D C 0.294 176.592 176.300 -0.004 0.000 1.001 55 D CA 0.233 54.155 54.000 -0.130 0.000 0.871 55 D CB 0.178 40.893 40.800 -0.142 0.000 0.943 55 D HN 0.435 nan 8.370 nan 0.000 0.518 56 R N 1.222 121.735 120.500 0.021 0.000 2.539 56 R HA 0.282 4.656 4.340 0.057 0.000 0.275 56 R C 0.622 177.006 176.300 0.140 0.000 1.077 56 R CA -0.083 56.054 56.100 0.063 0.000 1.097 56 R CB 0.554 30.889 30.300 0.059 0.000 1.018 56 R HN 0.192 nan 8.270 nan 0.000 0.483 57 N N -0.015 118.738 118.700 0.089 0.000 2.571 57 N HA 0.225 4.999 4.740 0.057 0.000 0.273 57 N C 0.125 175.649 175.510 0.023 0.000 1.340 57 N CA -0.609 52.453 53.050 0.021 0.000 0.789 57 N CB 1.692 40.127 38.487 -0.087 0.000 1.514 57 N HN 0.410 nan 8.380 nan 0.000 0.499 58 A N 0.320 123.163 122.820 0.038 0.000 1.948 58 A HA -0.060 4.294 4.320 0.057 0.000 0.220 58 A C 1.860 179.238 177.584 -0.342 0.000 1.177 58 A CA 2.467 54.497 52.037 -0.012 0.000 0.636 58 A CB -0.921 18.133 19.000 0.090 0.000 0.815 58 A HN 0.834 nan 8.150 nan 0.000 0.449 59 A N -2.241 120.174 122.820 -0.674 0.000 2.288 59 A HA 0.480 4.834 4.320 0.057 0.000 0.216 59 A C 0.564 177.696 177.584 -0.754 0.000 1.199 59 A CA 0.399 51.687 52.037 -1.250 0.000 0.891 59 A CB 0.059 17.619 19.000 -2.399 0.000 0.923 59 A HN 0.635 nan 8.150 nan 0.000 0.500 60 H N -3.483 115.566 119.070 -0.033 0.000 2.960 60 H HA 0.566 5.167 4.556 0.075 0.000 0.338 60 H C 0.192 175.540 175.328 0.033 0.000 1.261 60 H CA -0.942 55.169 56.048 0.105 0.000 1.136 60 H CB 0.295 30.105 29.762 0.080 0.000 1.875 60 H HN 0.033 nan 8.280 nan 0.000 0.550 61 M N -0.683 118.999 119.600 0.137 0.000 2.612 61 M HA -0.236 4.278 4.480 0.057 0.000 0.194 61 M C -0.430 175.878 176.300 0.014 0.000 0.530 61 M CA 0.961 56.242 55.300 -0.032 0.000 0.548 61 M CB -1.757 30.779 32.600 -0.107 0.000 2.013 61 M HN 0.440 nan 8.290 nan 0.000 0.711 62 S N -1.847 113.906 115.700 0.087 0.000 2.565 62 S HA 0.472 4.976 4.470 0.057 0.000 0.269 62 S C 0.757 175.471 174.600 0.189 0.000 1.153 62 S CA -0.107 58.174 58.200 0.135 0.000 0.835 62 S CB 2.000 65.274 63.200 0.123 0.000 1.122 62 S HN 0.258 nan 8.310 nan 0.000 0.462 63 S N 1.608 117.442 115.700 0.223 0.000 2.423 63 S HA -0.194 4.310 4.470 0.057 0.000 0.238 63 S C 1.891 176.725 174.600 0.390 0.000 1.028 63 S CA 1.590 59.964 58.200 0.290 0.000 1.000 63 S CB -0.424 62.894 63.200 0.196 0.000 0.797 63 S HN 0.830 nan 8.310 nan 0.000 0.487 64 A N 0.613 123.620 122.820 0.310 0.000 2.172 64 A HA 0.035 4.389 4.320 0.057 0.000 0.216 64 A C 1.633 179.393 177.584 0.293 0.000 1.154 64 A CA 0.673 52.891 52.037 0.301 0.000 0.701 64 A CB -0.792 18.343 19.000 0.224 0.000 0.789 64 A HN 0.490 nan 8.150 nan 0.000 0.465 65 F N 0.819 120.832 119.950 0.105 0.000 2.063 65 F HA -0.280 4.298 4.527 0.085 0.000 0.298 65 F C 1.774 177.677 175.800 0.171 0.000 1.105 65 F CA 2.183 60.225 58.000 0.071 0.000 1.215 65 F CB -0.445 38.529 39.000 -0.045 0.000 0.972 65 F HN 0.201 nan 8.300 nan 0.000 0.483 66 L N 0.573 121.648 121.223 -0.247 0.000 2.023 66 L HA -0.111 4.263 4.340 0.057 0.000 0.205 66 L C -0.325 176.449 176.870 -0.160 0.000 1.073 66 L CA 1.401 55.926 54.840 -0.526 0.000 0.745 66 L CB -2.088 39.362 42.059 -1.015 0.000 0.900 66 L HN 0.141 nan 8.230 nan 0.000 0.435 67 P HA -0.215 nan 4.420 nan 0.000 0.221 67 P C 1.310 178.757 177.300 0.246 0.000 1.150 67 P CA 1.236 64.501 63.100 0.275 0.000 0.800 67 P CB -0.075 31.740 31.700 0.192 0.000 0.787 68 W N 1.137 122.479 121.300 0.069 0.000 2.354 68 W HA -0.179 4.505 4.660 0.041 0.000 0.315 68 W C 2.323 178.877 176.519 0.058 0.000 1.206 68 W CA 1.757 59.155 57.345 0.089 0.000 1.290 68 W CB -0.915 28.515 29.460 -0.050 0.000 1.152 68 W HN 0.030 nan 8.180 nan 0.000 0.489 69 H N -0.942 118.352 119.070 0.373 0.000 2.457 69 H HA -0.042 4.542 4.556 0.048 0.000 0.294 69 H C 2.148 177.612 175.328 0.226 0.000 1.064 69 H CA 1.881 58.085 56.048 0.261 0.000 1.330 69 H CB -0.213 29.527 29.762 -0.037 0.000 1.395 69 H HN 0.124 nan 8.280 nan 0.000 0.541 70 R N 0.702 121.400 120.500 0.330 0.000 2.075 70 R HA -0.151 4.223 4.340 0.057 0.000 0.232 70 R C 2.057 178.453 176.300 0.160 0.000 1.126 70 R CA 1.562 57.865 56.100 0.339 0.000 0.963 70 R CB 0.112 30.706 30.300 0.489 0.000 0.858 70 R HN 0.202 nan 8.270 nan 0.000 0.435 71 E N -0.117 120.072 120.200 -0.018 0.000 2.077 71 E HA -0.242 4.141 4.350 0.057 0.000 0.193 71 E C 1.676 178.038 176.600 -0.396 0.000 0.989 71 E CA 1.565 57.774 56.400 -0.318 0.000 0.800 71 E CB -0.569 28.757 29.700 -0.624 0.000 0.746 71 E HN 0.478 nan 8.360 nan 0.000 0.452 72 Y N 0.625 120.642 120.300 -0.471 0.000 2.128 72 Y HA -0.197 4.378 4.550 0.041 0.000 0.284 72 Y C 1.946 177.963 175.900 0.195 0.000 1.154 72 Y CA 2.142 60.139 58.100 -0.172 0.000 1.149 72 Y CB -0.190 38.214 38.460 -0.093 0.000 0.976 72 Y HN 0.074 nan 8.280 nan 0.000 0.505 73 L N -0.960 120.462 121.223 0.332 0.000 2.093 73 L HA -0.170 4.203 4.340 0.057 0.000 0.208 73 L C 2.368 179.332 176.870 0.156 0.000 1.085 73 L CA 0.848 55.883 54.840 0.325 0.000 0.755 73 L CB -0.760 41.493 42.059 0.324 0.000 0.904 73 L HN 0.319 nan 8.230 nan 0.000 0.435 74 L N 0.437 121.697 121.223 0.061 0.000 1.989 74 L HA -0.204 4.170 4.340 0.057 0.000 0.211 74 L C 2.738 179.611 176.870 0.004 0.000 1.071 74 L CA 1.781 56.626 54.840 0.010 0.000 0.749 74 L CB -0.540 41.535 42.059 0.027 0.000 0.890 74 L HN 0.086 nan 8.230 nan 0.000 0.431 75 R N -1.492 119.000 120.500 -0.013 0.000 2.081 75 R HA -0.198 4.175 4.340 0.057 0.000 0.235 75 R C 2.256 178.664 176.300 0.180 0.000 1.131 75 R CA 1.773 57.913 56.100 0.066 0.000 0.960 75 R CB -0.844 29.475 30.300 0.032 0.000 0.856 75 R HN 0.380 nan 8.270 nan 0.000 0.436 76 F N 2.038 121.949 119.950 -0.065 0.000 2.102 76 F HA -0.201 4.357 4.527 0.051 0.000 0.298 76 F C 2.352 177.998 175.800 -0.257 0.000 1.105 76 F CA 1.768 59.476 58.000 -0.486 0.000 1.239 76 F CB -0.228 38.347 39.000 -0.710 0.000 0.991 76 F HN 0.006 nan 8.300 nan 0.000 0.474 77 E N -0.185 119.956 120.200 -0.099 0.000 2.110 77 E HA -0.228 4.156 4.350 0.057 0.000 0.193 77 E C 2.386 178.898 176.600 -0.147 0.000 0.988 77 E CA 1.109 57.429 56.400 -0.133 0.000 0.804 77 E CB -0.081 29.585 29.700 -0.057 0.000 0.745 77 E HN 0.397 nan 8.360 nan 0.000 0.458 78 R N 0.265 120.709 120.500 -0.093 0.000 2.092 78 R HA -0.111 4.263 4.340 0.057 0.000 0.231 78 R C 1.855 178.097 176.300 -0.097 0.000 1.119 78 R CA 1.435 57.496 56.100 -0.064 0.000 0.970 78 R CB -0.044 30.242 30.300 -0.023 0.000 0.864 78 R HN 0.205 nan 8.270 nan 0.000 0.440 79 D N 0.616 120.928 120.400 -0.147 0.000 2.117 79 D HA -0.099 4.575 4.640 0.057 0.000 0.198 79 D C 1.965 178.118 176.300 -0.245 0.000 0.982 79 D CA 0.929 54.830 54.000 -0.164 0.000 0.828 79 D CB -0.075 40.632 40.800 -0.155 0.000 0.967 79 D HN 0.146 nan 8.370 nan 0.000 0.464 80 L N 0.285 121.277 121.223 -0.385 0.000 2.012 80 L HA -0.224 4.150 4.340 0.057 0.000 0.210 80 L C 2.540 179.306 176.870 -0.172 0.000 1.073 80 L CA 1.124 55.762 54.840 -0.337 0.000 0.748 80 L CB -0.372 41.464 42.059 -0.372 0.000 0.891 80 L HN -0.014 nan 8.230 nan 0.000 0.431 81 Q N -0.029 119.693 119.800 -0.130 0.000 2.181 81 Q HA -0.200 4.173 4.340 0.057 0.000 0.205 81 Q C 2.356 178.323 176.000 -0.056 0.000 0.980 81 Q CA 1.936 57.698 55.803 -0.068 0.000 0.862 81 Q CB -0.113 28.597 28.738 -0.045 0.000 0.905 81 Q HN 0.582 nan 8.270 nan 0.000 0.429 82 S N -1.206 114.454 115.700 -0.066 0.000 2.481 82 S HA -0.036 4.467 4.470 0.057 0.000 0.231 82 S C 1.604 176.175 174.600 -0.048 0.000 0.996 82 S CA 0.538 58.710 58.200 -0.047 0.000 0.942 82 S CB -0.055 63.120 63.200 -0.042 0.000 0.768 82 S HN 0.287 nan 8.310 nan 0.000 0.520 83 I N 1.474 122.004 120.570 -0.067 0.000 2.628 83 I HA 0.261 4.465 4.170 0.057 0.000 0.255 83 I C 0.791 176.880 176.117 -0.046 0.000 1.119 83 I CA 0.646 61.909 61.300 -0.061 0.000 1.448 83 I CB -1.153 36.795 38.000 -0.086 0.000 1.133 83 I HN 0.424 nan 8.210 nan 0.000 0.438 84 N N 1.756 120.427 118.700 -0.048 0.000 2.594 84 N HA 0.200 4.974 4.740 0.057 0.000 0.280 84 N C -2.141 173.357 175.510 -0.021 0.000 1.156 84 N CA -0.963 52.070 53.050 -0.027 0.000 0.831 84 N CB 2.030 40.503 38.487 -0.022 0.000 1.379 84 N HN -0.210 nan 8.380 nan 0.000 0.536 85 P HA -0.143 nan 4.420 nan 0.000 0.226 85 P C 0.152 177.452 177.300 0.000 0.000 1.146 85 P CA 1.132 64.228 63.100 -0.006 0.000 0.773 85 P CB 0.435 32.135 31.700 0.000 0.000 0.772 86 E N -0.534 119.668 120.200 0.004 0.000 2.474 86 E HA 0.108 4.492 4.350 0.057 0.000 0.195 86 E C 0.313 176.928 176.600 0.025 0.000 1.039 86 E CA -0.054 56.352 56.400 0.010 0.000 0.881 86 E CB 0.458 30.165 29.700 0.013 0.000 0.970 86 E HN 0.157 nan 8.360 nan 0.000 0.486 87 V N 2.247 122.180 119.914 0.031 0.000 2.407 87 V HA 0.233 4.387 4.120 0.057 0.000 0.278 87 V C 0.511 176.646 176.094 0.069 0.000 1.037 87 V CA -0.294 62.051 62.300 0.074 0.000 0.900 87 V CB 1.369 33.240 31.823 0.080 0.000 0.983 87 V HN 0.153 nan 8.190 nan 0.000 0.459 88 T N 2.652 117.263 114.554 0.096 0.000 2.926 88 T HA 0.614 4.998 4.350 0.057 0.000 0.289 88 T C -0.455 174.323 174.700 0.130 0.000 1.054 88 T CA -0.814 61.327 62.100 0.068 0.000 1.015 88 T CB 1.585 70.465 68.868 0.020 0.000 1.167 88 T HN 0.389 nan 8.240 nan 0.000 0.526 89 L N 2.494 123.777 121.223 0.100 0.000 2.315 89 L HA 0.375 4.749 4.340 0.057 0.000 0.283 89 L C -2.328 174.590 176.870 0.079 0.000 1.089 89 L CA -2.051 52.884 54.840 0.158 0.000 0.833 89 L CB 1.078 43.256 42.059 0.197 0.000 1.170 89 L HN 0.555 nan 8.230 nan 0.000 0.442 90 P HA 0.241 nan 4.420 nan 0.000 0.278 90 P C -1.753 175.610 177.300 0.105 0.000 1.266 90 P CA -0.080 62.983 63.100 -0.061 0.000 0.807 90 P CB 0.671 32.227 31.700 -0.240 0.000 1.094 91 Y N -2.165 118.189 120.300 0.089 0.000 2.446 91 Y HA 0.658 5.244 4.550 0.059 0.000 0.345 91 Y C -1.278 174.709 175.900 0.144 0.000 0.984 91 Y CA -1.490 56.696 58.100 0.143 0.000 1.058 91 Y CB 0.926 39.464 38.460 0.130 0.000 1.220 91 Y HN 0.367 nan 8.280 nan 0.000 0.455 92 W N 5.377 126.745 121.300 0.112 0.000 2.311 92 W HA 0.401 5.094 4.660 0.054 0.000 0.317 92 W C -0.547 175.951 176.519 -0.034 0.000 1.065 92 W CA -1.581 55.775 57.345 0.018 0.000 1.364 92 W CB 0.995 30.508 29.460 0.088 0.000 1.233 92 W HN 0.840 nan 8.180 nan 0.000 0.409 93 E N 7.515 127.654 120.200 -0.101 0.000 1.852 93 E HA -0.027 4.357 4.350 0.057 0.000 0.276 93 E C 1.150 177.351 176.600 -0.664 0.000 1.163 93 E CA -0.293 55.836 56.400 -0.452 0.000 1.117 93 E CB -0.173 29.420 29.700 -0.178 0.000 1.124 93 E HN 0.687 nan 8.360 nan 0.000 0.458 94 W N 4.036 124.814 121.300 -0.871 0.000 2.342 94 W HA -0.233 4.457 4.660 0.049 0.000 0.297 94 W C 1.352 177.566 176.519 -0.507 0.000 1.213 94 W CA 1.054 57.779 57.345 -1.033 0.000 1.251 94 W CB -0.841 27.753 29.460 -1.444 0.000 1.136 94 W HN 0.480 nan 8.180 nan 0.000 0.526 95 E N 0.991 120.938 120.200 -0.421 0.000 2.253 95 E HA -0.243 4.140 4.350 0.057 0.000 0.202 95 E C 1.512 178.015 176.600 -0.162 0.000 1.014 95 E CA 2.378 58.643 56.400 -0.224 0.000 0.823 95 E CB -1.065 28.401 29.700 -0.388 0.000 0.736 95 E HN 0.217 nan 8.360 nan 0.000 0.478 96 T N 1.115 115.556 114.554 -0.188 0.000 2.983 96 T HA -0.029 4.354 4.350 0.057 0.000 0.250 96 T C 1.339 176.014 174.700 -0.042 0.000 1.037 96 T CA 0.849 62.890 62.100 -0.099 0.000 1.142 96 T CB -0.064 68.751 68.868 -0.088 0.000 0.876 96 T HN 0.205 nan 8.240 nan 0.000 0.455 97 D N 1.911 122.299 120.400 -0.019 0.000 2.310 97 D HA -0.002 4.671 4.640 0.057 0.000 0.212 97 D C 2.156 178.454 176.300 -0.003 0.000 0.965 97 D CA 0.699 54.732 54.000 0.056 0.000 0.879 97 D CB -0.011 40.918 40.800 0.216 0.000 0.921 97 D HN 0.372 nan 8.370 nan 0.000 0.510 98 A N 0.971 123.751 122.820 -0.067 0.000 2.019 98 A HA -0.201 4.152 4.320 0.057 0.000 0.219 98 A C 2.083 179.646 177.584 -0.034 0.000 1.164 98 A CA 1.044 53.028 52.037 -0.088 0.000 0.644 98 A CB -0.369 18.570 19.000 -0.102 0.000 0.805 98 A HN 0.182 nan 8.150 nan 0.000 0.449 99 Q N -0.765 119.025 119.800 -0.017 0.000 2.297 99 Q HA 0.102 4.476 4.340 0.057 0.000 0.204 99 Q C 0.447 176.459 176.000 0.020 0.000 0.962 99 Q CA 0.097 55.900 55.803 0.000 0.000 0.879 99 Q CB -0.203 28.534 28.738 -0.002 0.000 0.947 99 Q HN 0.678 nan 8.270 nan 0.000 0.462 100 M N 0.694 120.314 119.600 0.033 0.000 2.252 100 M HA -0.113 4.401 4.480 0.057 0.000 0.321 100 M C 1.272 177.608 176.300 0.059 0.000 1.070 100 M CA -0.036 55.297 55.300 0.054 0.000 1.143 100 M CB 0.432 33.081 32.600 0.082 0.000 1.498 100 M HN -0.007 nan 8.290 nan 0.000 0.445 101 Q N 1.727 121.565 119.800 0.062 0.000 2.045 101 Q HA -0.178 4.196 4.340 0.057 0.000 0.206 101 Q C -0.106 175.945 176.000 0.085 0.000 0.991 101 Q CA 1.916 57.758 55.803 0.065 0.000 0.851 101 Q CB 0.101 28.876 28.738 0.062 0.000 0.911 101 Q HN 0.631 nan 8.270 nan 0.000 0.418 102 D N -1.923 118.540 120.400 0.105 0.000 2.358 102 D HA 0.257 4.931 4.640 0.057 0.000 0.253 102 D C -2.286 174.119 176.300 0.174 0.000 1.288 102 D CA -2.151 51.934 54.000 0.140 0.000 0.950 102 D CB 1.470 42.349 40.800 0.131 0.000 1.197 102 D HN -0.077 nan 8.370 nan 0.000 0.550 103 P HA -0.132 nan 4.420 nan 0.000 0.219 103 P C 1.275 178.775 177.300 0.333 0.000 1.146 103 P CA 0.993 64.225 63.100 0.221 0.000 0.808 103 P CB 0.192 31.960 31.700 0.114 0.000 0.779 104 S N -1.074 114.823 115.700 0.328 0.000 2.537 104 S HA -0.152 4.352 4.470 0.057 0.000 0.240 104 S C 1.593 176.415 174.600 0.369 0.000 0.981 104 S CA 0.740 59.127 58.200 0.311 0.000 0.948 104 S CB -0.921 62.494 63.200 0.358 0.000 0.759 104 S HN 0.212 nan 8.310 nan 0.000 0.531 105 Q N 1.127 121.110 119.800 0.304 0.000 2.425 105 Q HA 0.259 4.633 4.340 0.057 0.000 0.204 105 Q C 0.701 176.856 176.000 0.258 0.000 0.933 105 Q CA 0.046 55.998 55.803 0.248 0.000 0.939 105 Q CB -0.139 28.701 28.738 0.170 0.000 1.044 105 Q HN 0.570 nan 8.270 nan 0.000 0.513 106 S N 1.156 117.052 115.700 0.328 0.000 2.558 106 S HA -0.062 4.442 4.470 0.057 0.000 0.291 106 S C 1.132 175.814 174.600 0.137 0.000 1.306 106 S CA -0.003 58.333 58.200 0.227 0.000 1.056 106 S CB 0.676 64.019 63.200 0.238 0.000 0.836 106 S HN 0.255 nan 8.310 nan 0.000 0.504 107 Q N 3.048 122.868 119.800 0.034 0.000 2.508 107 Q HA -0.065 4.308 4.340 0.057 0.000 0.214 107 Q C 1.700 177.633 176.000 -0.112 0.000 0.979 107 Q CA 0.845 56.633 55.803 -0.026 0.000 0.911 107 Q CB -0.198 28.499 28.738 -0.068 0.000 0.969 107 Q HN 0.832 nan 8.270 nan 0.000 0.504 108 I N -0.798 119.639 120.570 -0.222 0.000 2.439 108 I HA -0.180 4.024 4.170 0.057 0.000 0.251 108 I C 0.703 176.645 176.117 -0.290 0.000 1.139 108 I CA 0.908 61.992 61.300 -0.360 0.000 1.438 108 I CB 0.203 37.668 38.000 -0.891 0.000 1.085 108 I HN 0.272 nan 8.210 nan 0.000 0.427 109 W N 1.492 122.863 121.300 0.118 0.000 3.353 109 W HA 0.177 4.871 4.660 0.056 0.000 0.304 109 W C 1.480 178.099 176.519 0.168 0.000 1.273 109 W CA -0.367 57.079 57.345 0.168 0.000 1.773 109 W CB -0.431 29.163 29.460 0.225 0.000 1.095 109 W HN 0.080 nan 8.180 nan 0.000 0.676 110 S N 0.674 116.539 115.700 0.275 0.000 2.569 110 S HA 0.214 4.718 4.470 0.057 0.000 0.274 110 S C 1.431 176.160 174.600 0.214 0.000 1.353 110 S CA 0.036 58.356 58.200 0.200 0.000 1.023 110 S CB 1.506 64.767 63.200 0.102 0.000 0.876 110 S HN 0.225 nan 8.310 nan 0.000 0.540 111 A N 1.279 124.188 122.820 0.148 0.000 2.019 111 A HA -0.073 4.281 4.320 0.057 0.000 0.219 111 A C 1.601 179.243 177.584 0.096 0.000 1.164 111 A CA 1.561 53.666 52.037 0.112 0.000 0.644 111 A CB -1.133 17.910 19.000 0.071 0.000 0.805 111 A HN 1.036 nan 8.150 nan 0.000 0.449 112 D N -3.135 117.332 120.400 0.112 0.000 2.328 112 D HA 0.170 4.843 4.640 0.057 0.000 0.226 112 D C 0.549 176.996 176.300 0.245 0.000 1.066 112 D CA 0.125 54.191 54.000 0.110 0.000 0.861 112 D CB -0.018 40.824 40.800 0.071 0.000 0.912 112 D HN 0.282 nan 8.370 nan 0.000 0.521 113 F N 0.214 120.185 119.950 0.034 0.000 2.764 113 F HA 0.405 4.965 4.527 0.056 0.000 0.163 113 F C 0.871 176.780 175.800 0.182 0.000 1.535 113 F CA -0.813 57.236 58.000 0.082 0.000 1.072 113 F CB 0.089 39.105 39.000 0.026 0.000 1.932 113 F HN -0.245 nan 8.300 nan 0.000 0.209 114 M N 1.759 121.457 119.600 0.162 0.000 2.608 114 M HA 0.266 4.780 4.480 0.057 0.000 0.224 114 M C 0.826 177.357 176.300 0.385 0.000 1.204 114 M CA 0.629 56.072 55.300 0.239 0.000 0.984 114 M CB -1.547 31.025 32.600 -0.046 0.000 1.691 114 M HN 0.570 nan 8.290 nan 0.000 0.469 115 G N 0.930 109.920 108.800 0.317 0.000 2.598 115 G HA2 -0.177 3.816 3.960 0.057 0.000 0.269 115 G HA3 -0.177 3.816 3.960 0.057 0.000 0.269 115 G C 0.046 175.181 174.900 0.393 0.000 1.289 115 G CA -0.329 44.936 45.100 0.274 0.000 0.926 115 G HN 0.621 nan 8.290 nan 0.000 0.567 116 G N -1.199 107.735 108.800 0.222 0.000 2.857 116 G HA2 0.579 4.573 3.960 0.057 0.000 0.217 116 G HA3 0.579 4.573 3.960 0.057 0.000 0.217 116 G C 0.245 174.995 174.900 -0.250 0.000 1.357 116 G CA 0.299 45.469 45.100 0.117 0.000 1.033 116 G HN 0.972 nan 8.290 nan 0.000 0.571 117 N N -1.085 117.295 118.700 -0.533 0.000 2.354 117 N HA 0.363 5.137 4.740 0.057 0.000 0.246 117 N C 0.753 175.979 175.510 -0.472 0.000 1.285 117 N CA -0.060 52.372 53.050 -1.030 0.000 0.925 117 N CB 0.487 38.415 38.487 -0.932 0.000 1.174 117 N HN 0.504 nan 8.380 nan 0.000 0.478 118 G N 0.219 108.792 108.800 -0.378 0.000 2.569 118 G HA2 0.017 4.011 3.960 0.057 0.000 0.249 118 G HA3 0.017 4.011 3.960 0.057 0.000 0.249 118 G C -0.470 174.383 174.900 -0.079 0.000 1.216 118 G CA -0.394 44.657 45.100 -0.083 0.000 0.845 118 G HN 0.770 nan 8.290 nan 0.000 0.568 119 N N 1.864 120.474 118.700 -0.150 0.000 2.420 119 N HA 0.245 5.019 4.740 0.057 0.000 0.249 119 N C -1.046 174.123 175.510 -0.569 0.000 1.033 119 N CA -1.991 50.904 53.050 -0.258 0.000 0.944 119 N CB 1.960 40.347 38.487 -0.168 0.000 1.113 119 N HN 0.152 nan 8.380 nan 0.000 0.502 120 P HA -0.201 nan 4.420 nan 0.000 0.217 120 P C 1.171 178.092 177.300 -0.632 0.000 1.148 120 P CA 1.053 63.439 63.100 -1.190 0.000 0.828 120 P CB 0.240 31.574 31.700 -0.611 0.000 0.783 121 I N 0.213 120.563 120.570 -0.366 0.000 2.439 121 I HA -0.098 4.106 4.170 0.057 0.000 0.251 121 I C 1.619 177.622 176.117 -0.188 0.000 1.139 121 I CA 1.278 62.447 61.300 -0.219 0.000 1.438 121 I CB -1.242 36.671 38.000 -0.145 0.000 1.085 121 I HN 0.051 nan 8.210 nan 0.000 0.427 122 K N 1.265 121.542 120.400 -0.206 0.000 2.596 122 K HA 0.060 4.414 4.320 0.057 0.000 0.211 122 K C -0.441 176.085 176.600 -0.124 0.000 1.046 122 K CA -0.064 56.146 56.287 -0.129 0.000 1.202 122 K CB 0.078 32.523 32.500 -0.093 0.000 0.925 122 K HN 0.066 nan 8.250 nan 0.000 0.486 123 D N -0.016 120.271 120.400 -0.188 0.000 2.837 123 D HA -0.224 4.450 4.640 0.057 0.000 0.230 123 D C -0.315 176.018 176.300 0.056 0.000 1.152 123 D CA 1.007 54.967 54.000 -0.067 0.000 0.736 123 D CB -1.553 39.260 40.800 0.020 0.000 1.084 123 D HN 0.472 nan 8.370 nan 0.000 0.429 124 F N -3.780 116.132 119.950 -0.063 0.000 2.746 124 F HA -0.296 4.265 4.527 0.057 0.000 0.315 124 F C 0.847 176.599 175.800 -0.080 0.000 0.666 124 F CA -0.092 57.852 58.000 -0.092 0.000 1.381 124 F CB -1.497 37.442 39.000 -0.102 0.000 1.739 124 F HN 0.070 nan 8.300 nan 0.000 0.322 125 I N 0.816 121.414 120.570 0.047 0.000 2.648 125 I HA 0.090 4.294 4.170 0.057 0.000 0.284 125 I C 0.621 176.742 176.117 0.006 0.000 1.153 125 I CA 0.180 61.502 61.300 0.038 0.000 1.426 125 I CB 0.354 38.372 38.000 0.030 0.000 1.381 125 I HN -0.176 nan 8.210 nan 0.000 0.571 126 V N 6.578 126.506 119.914 0.024 0.000 2.432 126 V HA 0.191 4.345 4.120 0.057 0.000 0.275 126 V C 0.329 176.440 176.094 0.029 0.000 1.043 126 V CA -0.201 62.103 62.300 0.006 0.000 0.925 126 V CB 1.229 33.062 31.823 0.017 0.000 0.985 126 V HN 0.923 nan 8.190 nan 0.000 0.466 127 D N 1.550 121.956 120.400 0.009 0.000 2.454 127 D HA 0.011 4.685 4.640 0.057 0.000 0.219 127 D C 0.912 177.223 176.300 0.018 0.000 1.081 127 D CA 0.230 54.239 54.000 0.016 0.000 0.867 127 D CB -0.048 40.751 40.800 -0.001 0.000 1.054 127 D HN 0.570 nan 8.370 nan 0.000 0.500 128 T N -1.008 113.559 114.554 0.020 0.000 2.749 128 T HA 0.586 4.970 4.350 0.057 0.000 0.295 128 T C 0.741 175.472 174.700 0.052 0.000 0.936 128 T CA -0.001 62.119 62.100 0.033 0.000 1.060 128 T CB 1.081 69.974 68.868 0.041 0.000 0.904 128 T HN 0.605 nan 8.240 nan 0.000 0.500 129 G N 4.236 113.051 108.800 0.025 0.000 2.479 129 G HA2 0.020 4.013 3.960 0.057 0.000 0.686 129 G HA3 0.020 4.013 3.960 0.057 0.000 0.686 129 G C -2.595 172.222 174.900 -0.139 0.000 1.295 129 G CA -0.607 44.489 45.100 -0.007 0.000 0.922 129 G HN 0.448 nan 8.290 nan 0.000 0.582 130 P HA 0.143 nan 4.420 nan 0.000 0.225 130 P C 0.908 177.711 177.300 -0.829 0.000 1.148 130 P CA 1.131 63.829 63.100 -0.671 0.000 0.779 130 P CB -0.084 31.020 31.700 -0.992 0.000 0.780 131 F N -1.899 117.962 119.950 -0.148 0.000 2.698 131 F HA 0.433 4.996 4.527 0.059 0.000 0.304 131 F C 1.257 177.037 175.800 -0.032 0.000 1.108 131 F CA -0.912 56.940 58.000 -0.247 0.000 1.263 131 F CB -0.520 38.015 39.000 -0.775 0.000 1.013 131 F HN -0.218 nan 8.300 nan 0.000 0.532 132 A N 1.131 124.009 122.820 0.096 0.000 2.429 132 A HA 0.564 4.918 4.320 0.057 0.000 0.242 132 A C 0.750 178.425 177.584 0.151 0.000 1.088 132 A CA -0.043 52.057 52.037 0.105 0.000 0.784 132 A CB -0.070 18.960 19.000 0.050 0.000 1.038 132 A HN 0.359 nan 8.150 nan 0.000 0.501 133 A N -0.154 122.742 122.820 0.127 0.000 2.520 133 A HA 0.492 4.846 4.320 0.057 0.000 0.245 133 A C 1.559 179.200 177.584 0.094 0.000 1.072 133 A CA 0.869 52.981 52.037 0.125 0.000 0.761 133 A CB -0.727 18.325 19.000 0.087 0.000 1.004 133 A HN 2.725 nan 8.150 nan 0.000 0.499 134 G N 1.951 110.809 108.800 0.097 0.000 2.259 134 G HA2 -0.211 3.783 3.960 0.057 0.000 0.217 134 G HA3 -0.211 3.783 3.960 0.057 0.000 0.217 134 G C 0.991 175.936 174.900 0.074 0.000 1.001 134 G CA 0.454 45.594 45.100 0.066 0.000 0.627 134 G HN 0.740 nan 8.290 nan 0.000 0.501 135 R N -1.253 119.315 120.500 0.115 0.000 2.373 135 R HA 0.253 4.626 4.340 0.057 0.000 0.221 135 R C 0.015 176.465 176.300 0.249 0.000 0.893 135 R CA 0.240 56.415 56.100 0.125 0.000 1.049 135 R CB 0.900 31.241 30.300 0.069 0.000 1.119 135 R HN 0.404 nan 8.270 nan 0.000 0.535 136 W N 2.393 123.719 121.300 0.043 0.000 3.089 136 W HA 0.130 4.822 4.660 0.053 0.000 0.333 136 W C -1.103 175.456 176.519 0.066 0.000 1.053 136 W CA -0.523 56.867 57.345 0.075 0.000 1.257 136 W CB 1.289 30.854 29.460 0.174 0.000 1.281 136 W HN -0.137 nan 8.180 nan 0.000 0.427 137 T N 2.075 116.496 114.554 -0.223 0.000 2.910 137 T HA 0.594 4.978 4.350 0.057 0.000 0.293 137 T C 0.506 175.046 174.700 -0.268 0.000 1.015 137 T CA 0.206 62.200 62.100 -0.176 0.000 1.094 137 T CB 1.838 70.615 68.868 -0.152 0.000 0.968 137 T HN 0.441 nan 8.240 nan 0.000 0.521 138 T N -0.136 114.381 114.554 -0.060 0.000 2.926 138 T HA 0.749 5.133 4.350 0.057 0.000 0.289 138 T C -0.022 174.691 174.700 0.022 0.000 1.054 138 T CA -1.145 60.961 62.100 0.011 0.000 1.015 138 T CB 1.121 70.073 68.868 0.140 0.000 1.167 138 T HN 1.023 nan 8.240 nan 0.000 0.526 139 I N -1.231 119.372 120.570 0.056 0.000 2.892 139 I HA 0.746 4.950 4.170 0.057 0.000 0.306 139 I C -0.883 175.276 176.117 0.070 0.000 1.078 139 I CA -1.232 60.098 61.300 0.051 0.000 1.032 139 I CB 2.202 40.227 38.000 0.042 0.000 1.229 139 I HN 0.763 nan 8.210 nan 0.000 0.435 140 D N 2.176 122.610 120.400 0.057 0.000 2.506 140 D HA 0.146 4.820 4.640 0.057 0.000 0.272 140 D C 0.677 177.013 176.300 0.059 0.000 1.214 140 D CA -0.238 53.798 54.000 0.059 0.000 1.067 140 D CB 0.581 41.410 40.800 0.047 0.000 1.117 140 D HN 0.715 nan 8.370 nan 0.000 0.578 141 E N -0.905 119.328 120.200 0.055 0.000 2.130 141 E HA -0.247 4.137 4.350 0.057 0.000 0.196 141 E C 1.669 178.296 176.600 0.044 0.000 0.998 141 E CA 1.401 57.832 56.400 0.050 0.000 0.806 141 E CB 0.057 29.781 29.700 0.040 0.000 0.738 141 E HN 0.495 nan 8.360 nan 0.000 0.459 142 Q N -1.524 118.299 119.800 0.038 0.000 2.425 142 Q HA 0.074 4.448 4.340 0.057 0.000 0.204 142 Q C 1.127 177.146 176.000 0.031 0.000 0.933 142 Q CA 0.489 56.312 55.803 0.032 0.000 0.939 142 Q CB 0.832 29.585 28.738 0.026 0.000 1.044 142 Q HN 0.395 nan 8.270 nan 0.000 0.513 143 G N 1.084 109.906 108.800 0.036 0.000 2.157 143 G HA2 -0.192 3.802 3.960 0.057 0.000 0.239 143 G HA3 -0.192 3.802 3.960 0.057 0.000 0.239 143 G C -0.201 174.712 174.900 0.022 0.000 0.982 143 G CA -0.271 44.847 45.100 0.030 0.000 0.650 143 G HN 0.233 nan 8.290 nan 0.000 0.527 144 N N 1.235 119.949 118.700 0.023 0.000 2.487 144 N HA 0.484 5.257 4.740 0.057 0.000 0.292 144 N C -2.809 172.713 175.510 0.019 0.000 1.108 144 N CA -1.459 51.602 53.050 0.018 0.000 0.956 144 N CB 1.212 39.710 38.487 0.018 0.000 1.176 144 N HN -0.007 nan 8.380 nan 0.000 0.484 145 P HA -0.016 nan 4.420 nan 0.000 0.264 145 P C 0.436 177.749 177.300 0.022 0.000 1.183 145 P CA 0.330 63.436 63.100 0.010 0.000 0.763 145 P CB 0.489 32.190 31.700 0.001 0.000 0.807 146 S N 1.883 117.603 115.700 0.032 0.000 2.523 146 S HA 0.289 4.793 4.470 0.057 0.000 0.217 146 S C 1.486 176.116 174.600 0.049 0.000 0.996 146 S CA 0.441 58.668 58.200 0.045 0.000 0.921 146 S CB -0.412 62.824 63.200 0.061 0.000 0.829 146 S HN 0.665 nan 8.310 nan 0.000 0.495 147 G N 0.081 108.908 108.800 0.046 0.000 2.175 147 G HA2 0.263 4.257 3.960 0.057 0.000 0.244 147 G HA3 0.263 4.257 3.960 0.057 0.000 0.244 147 G C 0.597 175.541 174.900 0.073 0.000 0.982 147 G CA -0.287 44.843 45.100 0.051 0.000 0.641 147 G HN 1.895 nan 8.290 nan 0.000 0.527 148 G N -1.179 107.682 108.800 0.102 0.000 2.351 148 G HA2 0.418 4.412 3.960 0.057 0.000 0.472 148 G HA3 0.418 4.412 3.960 0.057 0.000 0.472 148 G C -0.555 174.447 174.900 0.170 0.000 1.570 148 G CA -0.233 44.953 45.100 0.143 0.000 0.921 148 G HN 1.081 nan 8.290 nan 0.000 0.674 149 L N 0.911 122.274 121.223 0.234 0.000 2.456 149 L HA 0.486 4.860 4.340 0.057 0.000 0.272 149 L C 0.370 177.321 176.870 0.135 0.000 1.189 149 L CA 0.157 55.127 54.840 0.218 0.000 0.846 149 L CB 0.516 42.722 42.059 0.245 0.000 1.111 149 L HN 0.618 nan 8.230 nan 0.000 0.475 150 K N 4.784 125.251 120.400 0.112 0.000 2.375 150 K HA 0.628 4.982 4.320 0.057 0.000 0.249 150 K C -1.306 175.305 176.600 0.019 0.000 0.942 150 K CA -0.846 55.483 56.287 0.070 0.000 0.806 150 K CB 2.416 34.964 32.500 0.079 0.000 1.227 150 K HN 0.534 nan 8.250 nan 0.000 0.430 151 R N 1.367 121.828 120.500 -0.066 0.000 2.522 151 R HA 0.241 4.615 4.340 0.057 0.000 0.283 151 R C -1.279 174.814 176.300 -0.346 0.000 1.074 151 R CA -0.614 55.367 56.100 -0.198 0.000 0.925 151 R CB 1.892 31.990 30.300 -0.336 0.000 1.205 151 R HN 0.612 nan 8.270 nan 0.000 0.436 152 N N 3.234 121.727 118.700 -0.345 0.000 2.696 152 N HA 0.248 5.022 4.740 0.057 0.000 0.246 152 N C -1.056 174.216 175.510 -0.396 0.000 1.057 152 N CA -0.381 52.388 53.050 -0.470 0.000 0.867 152 N CB 0.612 38.782 38.487 -0.528 0.000 1.141 152 N HN 0.220 nan 8.380 nan 0.000 0.517 153 F N 1.663 121.197 119.950 -0.692 0.000 2.519 153 F HA 0.166 4.727 4.527 0.056 0.000 0.375 153 F C 1.797 176.960 175.800 -1.062 0.000 1.084 153 F CA -0.341 56.938 58.000 -1.202 0.000 1.147 153 F CB -0.093 38.276 39.000 -1.052 0.000 1.088 153 F HN 0.610 nan 8.300 nan 0.000 0.555 154 G N 2.958 111.011 108.800 -1.245 0.000 2.422 154 G HA2 -0.223 3.771 3.960 0.057 0.000 0.301 154 G HA3 -0.223 3.771 3.960 0.057 0.000 0.301 154 G C 1.068 175.813 174.900 -0.259 0.000 0.981 154 G CA 0.510 45.251 45.100 -0.600 0.000 0.994 154 G HN 1.003 nan 8.290 nan 0.000 0.514 155 A N -0.718 121.935 122.820 -0.277 0.000 2.072 155 A HA 0.416 4.770 4.320 0.057 0.000 0.216 155 A C 1.854 179.355 177.584 -0.139 0.000 1.156 155 A CA 1.785 53.698 52.037 -0.207 0.000 0.701 155 A CB -0.206 18.611 19.000 -0.305 0.000 0.816 155 A HN 1.611 nan 8.150 nan 0.000 0.458 156 T N -1.685 112.796 114.554 -0.122 0.000 2.898 156 T HA 0.306 4.690 4.350 0.057 0.000 0.301 156 T C 0.580 175.256 174.700 -0.040 0.000 1.049 156 T CA 0.088 62.144 62.100 -0.074 0.000 1.095 156 T CB 0.934 69.767 68.868 -0.059 0.000 0.976 156 T HN 0.414 nan 8.240 nan 0.000 0.539 157 K N 0.877 121.259 120.400 -0.029 0.000 2.418 157 K HA 0.127 4.481 4.320 0.057 0.000 0.195 157 K C 1.685 178.280 176.600 -0.007 0.000 1.035 157 K CA 0.456 56.734 56.287 -0.014 0.000 1.003 157 K CB 0.287 32.779 32.500 -0.014 0.000 0.793 157 K HN 0.653 nan 8.250 nan 0.000 0.494 158 E N 0.527 120.720 120.200 -0.011 0.000 2.452 158 E HA 0.113 4.497 4.350 0.057 0.000 0.197 158 E C -0.159 176.439 176.600 -0.004 0.000 1.022 158 E CA 0.003 56.397 56.400 -0.010 0.000 0.890 158 E CB 0.750 30.440 29.700 -0.017 0.000 0.918 158 E HN 0.287 nan 8.360 nan 0.000 0.496 159 A N 1.802 124.629 122.820 0.011 0.000 3.300 159 A HA 0.241 4.595 4.320 0.057 0.000 0.300 159 A C -2.237 175.419 177.584 0.120 0.000 1.099 159 A CA -0.850 51.218 52.037 0.051 0.000 0.846 159 A CB 0.504 19.529 19.000 0.041 0.000 1.255 159 A HN -0.070 nan 8.150 nan 0.000 0.519 160 P HA 0.069 nan 4.420 nan 0.000 0.239 160 P C 0.577 178.070 177.300 0.322 0.000 1.188 160 P CA 0.900 64.093 63.100 0.156 0.000 0.794 160 P CB 0.643 32.393 31.700 0.084 0.000 0.937 161 T N -0.428 114.279 114.554 0.254 0.000 2.906 161 T HA 0.489 4.873 4.350 0.057 0.000 0.295 161 T C -0.537 174.082 174.700 -0.135 0.000 1.061 161 T CA -0.792 61.381 62.100 0.121 0.000 1.000 161 T CB 0.790 69.680 68.868 0.036 0.000 1.103 161 T HN -0.231 nan 8.240 nan 0.000 0.486 162 L N 4.627 125.560 121.223 -0.484 0.000 2.464 162 L HA 0.386 4.760 4.340 0.057 0.000 0.264 162 L C -1.622 175.073 176.870 -0.291 0.000 1.199 162 L CA -1.996 52.484 54.840 -0.599 0.000 0.818 162 L CB 0.625 42.232 42.059 -0.753 0.000 1.102 162 L HN 0.550 nan 8.230 nan 0.000 0.473 163 P HA 0.010 nan 4.420 nan 0.000 0.266 163 P C -0.427 176.881 177.300 0.014 0.000 1.215 163 P CA -0.262 62.780 63.100 -0.097 0.000 0.763 163 P CB 0.272 31.908 31.700 -0.106 0.000 0.806 164 T N 0.750 115.299 114.554 -0.008 0.000 2.918 164 T HA 0.170 4.554 4.350 0.057 0.000 0.302 164 T C 1.451 176.158 174.700 0.012 0.000 1.045 164 T CA -0.479 61.617 62.100 -0.006 0.000 1.114 164 T CB 0.840 69.701 68.868 -0.012 0.000 0.965 164 T HN 0.281 nan 8.240 nan 0.000 0.540 165 R N 1.076 121.565 120.500 -0.017 0.000 2.134 165 R HA -0.195 4.179 4.340 0.057 0.000 0.248 165 R C 1.854 178.151 176.300 -0.006 0.000 1.143 165 R CA 2.470 58.549 56.100 -0.035 0.000 0.957 165 R CB -0.514 29.758 30.300 -0.047 0.000 0.867 165 R HN 0.783 nan 8.270 nan 0.000 0.441 166 D N 0.315 120.716 120.400 0.003 0.000 2.126 166 D HA -0.191 4.483 4.640 0.057 0.000 0.190 166 D C 1.425 177.743 176.300 0.030 0.000 1.001 166 D CA 1.583 55.591 54.000 0.015 0.000 0.841 166 D CB -0.518 40.289 40.800 0.011 0.000 0.949 166 D HN 0.278 nan 8.370 nan 0.000 0.446 167 D N -0.017 120.402 120.400 0.033 0.000 2.239 167 D HA -0.125 4.548 4.640 0.057 0.000 0.202 167 D C 2.176 178.521 176.300 0.075 0.000 0.993 167 D CA 0.452 54.478 54.000 0.045 0.000 0.874 167 D CB -0.100 40.722 40.800 0.036 0.000 0.922 167 D HN 0.173 nan 8.370 nan 0.000 0.464 168 V N 0.720 120.681 119.914 0.078 0.000 2.346 168 V HA -0.163 3.991 4.120 0.057 0.000 0.244 168 V C 2.397 178.550 176.094 0.097 0.000 1.037 168 V CA 0.784 63.137 62.300 0.089 0.000 1.029 168 V CB -0.212 31.613 31.823 0.004 0.000 0.663 168 V HN 0.132 nan 8.190 nan 0.000 0.454 169 L N 0.624 121.885 121.223 0.065 0.000 2.093 169 L HA -0.073 4.301 4.340 0.057 0.000 0.208 169 L C 2.269 179.197 176.870 0.097 0.000 1.085 169 L CA 1.607 56.490 54.840 0.073 0.000 0.755 169 L CB -1.707 40.378 42.059 0.043 0.000 0.904 169 L HN 0.386 nan 8.230 nan 0.000 0.435 170 N N -0.042 118.709 118.700 0.085 0.000 2.120 170 N HA -0.126 4.648 4.740 0.057 0.000 0.188 170 N C 1.848 177.438 175.510 0.134 0.000 1.024 170 N CA 1.446 54.550 53.050 0.091 0.000 0.852 170 N CB -0.011 38.514 38.487 0.064 0.000 1.003 170 N HN 0.316 nan 8.380 nan 0.000 0.424 171 A N 1.580 124.492 122.820 0.154 0.000 1.908 171 A HA -0.072 4.282 4.320 0.057 0.000 0.218 171 A C 2.341 180.148 177.584 0.373 0.000 1.181 171 A CA 0.951 53.126 52.037 0.230 0.000 0.627 171 A CB -0.806 18.312 19.000 0.197 0.000 0.818 171 A HN 0.223 nan 8.150 nan 0.000 0.445 172 L N -0.882 120.534 121.223 0.322 0.000 2.265 172 L HA -0.174 4.200 4.340 0.057 0.000 0.215 172 L C 2.249 179.309 176.870 0.317 0.000 1.117 172 L CA 1.302 56.336 54.840 0.324 0.000 0.782 172 L CB -0.323 41.874 42.059 0.231 0.000 0.914 172 L HN 0.377 nan 8.230 nan 0.000 0.441 173 K N 0.160 120.703 120.400 0.239 0.000 2.366 173 K HA 0.058 4.412 4.320 0.057 0.000 0.198 173 K C 0.611 177.358 176.600 0.245 0.000 1.044 173 K CA 0.225 56.631 56.287 0.199 0.000 0.973 173 K CB -0.009 32.571 32.500 0.134 0.000 0.767 173 K HN 0.236 nan 8.250 nan 0.000 0.475 174 I N 1.487 122.238 120.570 0.302 0.000 2.775 174 I HA -0.129 4.075 4.170 0.057 0.000 0.290 174 I C 1.249 177.619 176.117 0.422 0.000 1.203 174 I CA 0.367 61.851 61.300 0.308 0.000 1.433 174 I CB 0.993 39.172 38.000 0.298 0.000 1.354 174 I HN 0.035 nan 8.210 nan 0.000 0.579 175 T N 3.343 118.090 114.554 0.321 0.000 3.044 175 T HA 0.026 4.410 4.350 0.057 0.000 0.255 175 T C 0.661 175.595 174.700 0.389 0.000 1.073 175 T CA 0.473 62.773 62.100 0.334 0.000 1.125 175 T CB 0.065 69.061 68.868 0.214 0.000 0.908 175 T HN 0.453 nan 8.240 nan 0.000 0.480 176 Q N 0.169 120.179 119.800 0.350 0.000 2.256 176 Q HA 0.317 4.691 4.340 0.057 0.000 0.257 176 Q C 0.192 176.419 176.000 0.379 0.000 0.936 176 Q CA -0.489 55.525 55.803 0.352 0.000 0.903 176 Q CB 1.509 30.375 28.738 0.214 0.000 1.263 176 Q HN 0.338 nan 8.270 nan 0.000 0.440 177 Y N 1.941 122.448 120.300 0.345 0.000 2.114 177 Y HA -0.185 4.403 4.550 0.064 0.000 0.284 177 Y C 0.296 176.240 175.900 0.073 0.000 1.143 177 Y CA 1.921 60.106 58.100 0.142 0.000 1.135 177 Y CB 0.595 39.191 38.460 0.225 0.000 0.980 177 Y HN 0.603 nan 8.280 nan 0.000 0.499 178 D N -1.869 118.658 120.400 0.211 0.000 2.643 178 D HA 0.325 4.998 4.640 0.057 0.000 0.283 178 D C -1.486 174.939 176.300 0.210 0.000 1.242 178 D CA 0.253 54.341 54.000 0.146 0.000 0.863 178 D CB 1.896 42.885 40.800 0.316 0.000 1.382 178 D HN 0.147 nan 8.370 nan 0.000 0.444 179 T N -1.793 112.712 114.554 -0.081 0.000 2.894 179 T HA 0.677 5.061 4.350 0.057 0.000 0.309 179 T C -2.928 171.075 174.700 -1.162 0.000 1.208 179 T CA -1.513 60.288 62.100 -0.499 0.000 1.016 179 T CB 2.186 70.899 68.868 -0.259 0.000 1.192 179 T HN 0.141 nan 8.240 nan 0.000 0.491 180 P HA 0.235 nan 4.420 nan 0.000 0.272 180 P C -1.974 174.897 177.300 -0.715 0.000 1.240 180 P CA -1.261 60.853 63.100 -1.644 0.000 0.791 180 P CB -0.074 31.016 31.700 -1.016 0.000 0.978 181 P HA -0.033 nan 4.420 nan 0.000 0.258 181 P C -0.716 176.446 177.300 -0.231 0.000 1.319 181 P CA 0.042 62.911 63.100 -0.385 0.000 0.785 181 P CB -0.760 30.852 31.700 -0.147 0.000 1.252 182 W N 0.745 122.031 121.300 -0.023 0.000 5.820 182 W HA -0.194 4.508 4.660 0.070 0.000 0.415 182 W C -0.233 176.260 176.519 -0.043 0.000 1.627 182 W CA 0.492 57.825 57.345 -0.021 0.000 0.991 182 W CB -2.902 26.567 29.460 0.014 0.000 2.842 182 W HN 0.261 nan 8.180 nan 0.000 1.416 183 D N -1.955 118.459 120.400 0.023 0.000 3.057 183 D HA 0.382 5.056 4.640 0.057 0.000 0.328 183 D C 0.960 177.162 176.300 -0.163 0.000 1.317 183 D CA -0.461 53.502 54.000 -0.062 0.000 0.973 183 D CB -0.466 40.281 40.800 -0.088 0.000 1.424 183 D HN 0.017 nan 8.370 nan 0.000 0.569 184 M N -0.320 119.099 119.600 -0.301 0.000 2.374 184 M HA 0.001 4.515 4.480 0.057 0.000 0.264 184 M C 1.551 177.709 176.300 -0.236 0.000 1.067 184 M CA 1.875 56.887 55.300 -0.480 0.000 1.103 184 M CB -0.652 31.451 32.600 -0.828 0.000 1.402 184 M HN 0.595 nan 8.290 nan 0.000 0.444 185 T N -2.666 111.781 114.554 -0.178 0.000 3.129 185 T HA 0.146 4.530 4.350 0.057 0.000 0.251 185 T C 0.702 175.334 174.700 -0.113 0.000 1.117 185 T CA -0.298 61.728 62.100 -0.123 0.000 1.034 185 T CB -0.269 68.529 68.868 -0.116 0.000 0.968 185 T HN 0.144 nan 8.240 nan 0.000 0.526 186 S N 2.766 118.390 115.700 -0.127 0.000 2.593 186 S HA 0.095 4.599 4.470 0.057 0.000 0.300 186 S C 0.115 174.654 174.600 -0.102 0.000 1.267 186 S CA -0.149 57.967 58.200 -0.140 0.000 1.065 186 S CB 0.258 63.375 63.200 -0.138 0.000 0.807 186 S HN 0.473 nan 8.310 nan 0.000 0.499 187 Q N 2.012 121.751 119.800 -0.102 0.000 2.306 187 Q HA 0.328 4.701 4.340 0.057 0.000 0.265 187 Q C 0.472 176.441 176.000 -0.051 0.000 1.022 187 Q CA -0.594 55.170 55.803 -0.066 0.000 0.853 187 Q CB 0.865 29.568 28.738 -0.058 0.000 1.327 187 Q HN 0.822 nan 8.270 nan 0.000 0.449 188 N N -0.147 118.540 118.700 -0.022 0.000 2.714 188 N HA -0.209 4.564 4.740 0.057 0.000 0.250 188 N C -1.274 174.247 175.510 0.019 0.000 1.117 188 N CA 1.009 54.066 53.050 0.011 0.000 0.719 188 N CB -0.410 38.089 38.487 0.020 0.000 1.081 188 N HN 0.446 nan 8.380 nan 0.000 0.557 189 S N -0.546 115.139 115.700 -0.025 0.000 2.433 189 S HA 0.371 4.874 4.470 0.057 0.000 0.310 189 S C 0.843 175.375 174.600 -0.112 0.000 1.097 189 S CA -0.584 57.582 58.200 -0.057 0.000 1.103 189 S CB 0.451 63.588 63.200 -0.105 0.000 0.992 189 S HN 0.313 nan 8.310 nan 0.000 0.469 190 F N 6.254 126.029 119.950 -0.291 0.000 2.095 190 F HA -0.057 4.496 4.527 0.043 0.000 0.298 190 F C 2.401 177.911 175.800 -0.484 0.000 1.104 190 F CA 1.892 59.630 58.000 -0.436 0.000 1.232 190 F CB -0.270 38.220 39.000 -0.850 0.000 0.987 190 F HN 0.682 nan 8.300 nan 0.000 0.475 191 R N 0.936 120.934 120.500 -0.837 0.000 2.096 191 R HA -0.254 4.120 4.340 0.057 0.000 0.240 191 R C 1.994 178.001 176.300 -0.489 0.000 1.139 191 R CA 2.113 57.717 56.100 -0.827 0.000 0.952 191 R CB -1.461 28.325 30.300 -0.857 0.000 0.854 191 R HN 0.383 nan 8.270 nan 0.000 0.436 192 N N 0.260 118.768 118.700 -0.320 0.000 2.331 192 N HA -0.109 4.665 4.740 0.057 0.000 0.180 192 N C 1.753 177.154 175.510 -0.180 0.000 1.019 192 N CA 0.911 53.863 53.050 -0.163 0.000 0.881 192 N CB 0.042 38.480 38.487 -0.082 0.000 0.972 192 N HN 0.237 nan 8.380 nan 0.000 0.435 193 Q N 0.274 119.924 119.800 -0.249 0.000 1.994 193 Q HA -0.073 4.301 4.340 0.057 0.000 0.198 193 Q C 2.044 177.879 176.000 -0.275 0.000 0.976 193 Q CA 0.723 56.401 55.803 -0.207 0.000 0.828 193 Q CB -0.620 28.026 28.738 -0.152 0.000 0.894 193 Q HN 0.422 nan 8.270 nan 0.000 0.432 194 L N 0.960 121.899 121.223 -0.474 0.000 2.079 194 L HA -0.222 4.152 4.340 0.057 0.000 0.210 194 L C 2.320 179.033 176.870 -0.262 0.000 1.081 194 L CA 1.562 56.154 54.840 -0.413 0.000 0.752 194 L CB -0.299 41.299 42.059 -0.769 0.000 0.896 194 L HN 0.369 nan 8.230 nan 0.000 0.433 195 E N -0.561 119.426 120.200 -0.356 0.000 2.153 195 E HA -0.180 4.204 4.350 0.057 0.000 0.194 195 E C 1.236 177.589 176.600 -0.411 0.000 0.988 195 E CA 1.088 57.170 56.400 -0.530 0.000 0.811 195 E CB 0.039 29.258 29.700 -0.801 0.000 0.746 195 E HN 0.657 nan 8.360 nan 0.000 0.466 196 G N -1.106 107.462 108.800 -0.386 0.000 2.159 196 G HA2 -0.202 3.792 3.960 0.057 0.000 0.170 196 G HA3 -0.202 3.792 3.960 0.057 0.000 0.170 196 G C 0.381 174.996 174.900 -0.474 0.000 1.007 196 G CA 0.133 44.989 45.100 -0.406 0.000 0.672 196 G HN 0.259 nan 8.290 nan 0.000 0.507 197 F N 0.821 120.684 119.950 -0.145 0.000 2.664 197 F HA 0.421 4.978 4.527 0.050 0.000 0.296 197 F C 1.847 177.588 175.800 -0.098 0.000 1.125 197 F CA -0.120 57.808 58.000 -0.120 0.000 1.444 197 F CB 0.216 39.137 39.000 -0.133 0.000 1.114 197 F HN 0.161 nan 8.300 nan 0.000 0.576 198 I N 2.451 123.042 120.570 0.033 0.000 2.389 198 I HA -0.024 4.180 4.170 0.057 0.000 0.295 198 I C -0.170 175.939 176.117 -0.013 0.000 1.117 198 I CA 0.127 61.431 61.300 0.006 0.000 1.317 198 I CB -0.497 37.492 38.000 -0.018 0.000 1.431 198 I HN 0.262 nan 8.210 nan 0.000 0.521 199 N N 3.969 122.670 118.700 0.000 0.000 2.780 199 N HA -0.117 4.657 4.740 0.057 0.000 0.247 199 N C 0.337 175.832 175.510 -0.025 0.000 1.076 199 N CA 0.764 53.808 53.050 -0.010 0.000 0.688 199 N CB -1.178 37.299 38.487 -0.016 0.000 0.957 199 N HN 0.844 nan 8.380 nan 0.000 0.551 200 G N 0.897 109.688 108.800 -0.014 0.000 2.559 200 G HA2 0.298 4.292 3.960 0.057 0.000 0.235 200 G HA3 0.298 4.292 3.960 0.057 0.000 0.235 200 G C -1.750 173.119 174.900 -0.052 0.000 1.266 200 G CA -0.403 44.662 45.100 -0.058 0.000 0.847 200 G HN 0.137 nan 8.290 nan 0.000 0.583 201 P HA 0.315 nan 4.420 nan 0.000 0.297 201 P C -0.975 176.229 177.300 -0.160 0.000 1.319 201 P CA -0.369 62.638 63.100 -0.154 0.000 0.810 201 P CB 1.911 33.527 31.700 -0.141 0.000 0.947 202 Q N 1.932 121.610 119.800 -0.203 0.000 2.445 202 Q HA 0.444 4.818 4.340 0.057 0.000 0.281 202 Q C 1.209 177.069 176.000 -0.232 0.000 1.101 202 Q CA -1.108 54.587 55.803 -0.180 0.000 0.833 202 Q CB 1.851 30.513 28.738 -0.127 0.000 1.416 202 Q HN 0.374 nan 8.270 nan 0.000 0.451 203 L N 0.075 121.162 121.223 -0.226 0.000 5.649 203 L HA -0.496 3.878 4.340 0.057 0.000 0.053 203 L C 2.018 178.632 176.870 -0.427 0.000 2.365 203 L CA 1.790 56.451 54.840 -0.299 0.000 1.747 203 L CB -1.361 40.628 42.059 -0.117 0.000 2.675 203 L HN 0.926 nan 8.230 nan 0.000 0.926 204 H N 0.446 119.297 119.070 -0.366 0.000 2.268 204 H HA -0.245 4.351 4.556 0.068 0.000 0.288 204 H C 1.889 177.125 175.328 -0.154 0.000 1.088 204 H CA 2.948 58.850 56.048 -0.243 0.000 1.182 204 H CB -0.378 29.282 29.762 -0.171 0.000 1.348 204 H HN 0.538 nan 8.280 nan 0.000 0.499 205 N N 0.024 118.480 118.700 -0.407 0.000 2.137 205 N HA -0.179 4.595 4.740 0.057 0.000 0.190 205 N C 2.361 177.697 175.510 -0.291 0.000 1.017 205 N CA 0.782 53.585 53.050 -0.412 0.000 0.859 205 N CB -0.162 38.037 38.487 -0.479 0.000 1.002 205 N HN 0.377 nan 8.380 nan 0.000 0.428 206 R N 1.041 121.355 120.500 -0.311 0.000 2.096 206 R HA -0.091 4.283 4.340 0.057 0.000 0.235 206 R C 1.897 178.032 176.300 -0.274 0.000 1.127 206 R CA 0.973 56.920 56.100 -0.255 0.000 0.968 206 R CB -0.091 30.058 30.300 -0.251 0.000 0.861 206 R HN 0.055 nan 8.270 nan 0.000 0.440 207 V N 0.426 120.022 119.914 -0.530 0.000 2.307 207 V HA -0.248 3.906 4.120 0.057 0.000 0.245 207 V C 2.245 178.151 176.094 -0.314 0.000 1.045 207 V CA 1.759 63.661 62.300 -0.663 0.000 1.024 207 V CB -0.744 30.136 31.823 -1.571 0.000 0.651 207 V HN 0.445 nan 8.190 nan 0.000 0.449 208 H N 0.494 119.377 119.070 -0.312 0.000 2.289 208 H HA -0.117 4.470 4.556 0.053 0.000 0.296 208 H C 2.623 177.939 175.328 -0.020 0.000 1.091 208 H CA 1.785 57.771 56.048 -0.104 0.000 1.274 208 H CB -0.086 29.600 29.762 -0.127 0.000 1.364 208 H HN 0.266 nan 8.280 nan 0.000 0.490 209 R N -0.158 120.381 120.500 0.064 0.000 2.092 209 R HA -0.148 4.226 4.340 0.057 0.000 0.231 209 R C 2.263 178.605 176.300 0.069 0.000 1.119 209 R CA 0.714 56.837 56.100 0.039 0.000 0.970 209 R CB -1.135 29.161 30.300 -0.007 0.000 0.864 209 R HN 0.446 nan 8.270 nan 0.000 0.440 210 W N 1.140 122.392 121.300 -0.080 0.000 2.381 210 W HA -0.162 4.532 4.660 0.055 0.000 0.301 210 W C 1.901 178.440 176.519 0.033 0.000 1.205 210 W CA 1.151 58.465 57.345 -0.051 0.000 1.285 210 W CB -0.133 29.267 29.460 -0.100 0.000 1.133 210 W HN -0.213 nan 8.180 nan 0.000 0.521 211 V N 1.192 121.281 119.914 0.291 0.000 2.343 211 V HA -0.005 4.148 4.120 0.057 0.000 0.247 211 V C 1.669 177.795 176.094 0.052 0.000 1.051 211 V CA 1.672 64.119 62.300 0.246 0.000 1.036 211 V CB -1.684 30.369 31.823 0.384 0.000 0.654 211 V HN 0.534 nan 8.190 nan 0.000 0.451 212 G N -1.147 107.668 108.800 0.025 0.000 2.693 212 G HA2 0.266 4.260 3.960 0.057 0.000 0.226 212 G HA3 0.266 4.260 3.960 0.057 0.000 0.226 212 G C 0.562 175.463 174.900 0.003 0.000 1.354 212 G CA -0.391 44.680 45.100 -0.049 0.000 0.873 212 G HN 1.733 nan 8.290 nan 0.000 0.562 213 G N -1.731 107.045 108.800 -0.040 0.000 2.578 213 G HA2 -0.103 3.891 3.960 0.057 0.000 0.275 213 G HA3 -0.103 3.891 3.960 0.057 0.000 0.275 213 G C 0.936 175.882 174.900 0.076 0.000 1.271 213 G CA 1.485 46.594 45.100 0.016 0.000 0.941 213 G HN 1.756 nan 8.290 nan 0.000 0.564 214 Q N -0.999 118.871 119.800 0.117 0.000 2.181 214 Q HA 0.075 4.448 4.340 0.057 0.000 0.205 214 Q C 2.902 179.019 176.000 0.194 0.000 0.980 214 Q CA 2.091 57.983 55.803 0.149 0.000 0.862 214 Q CB -0.138 28.707 28.738 0.179 0.000 0.905 214 Q HN 0.513 nan 8.270 nan 0.000 0.429 215 M N -0.856 118.885 119.600 0.236 0.000 2.358 215 M HA -0.038 4.476 4.480 0.057 0.000 0.264 215 M C 1.849 178.340 176.300 0.320 0.000 1.064 215 M CA 1.230 56.741 55.300 0.352 0.000 1.093 215 M CB -0.799 32.011 32.600 0.349 0.000 1.401 215 M HN 0.383 nan 8.290 nan 0.000 0.440 216 G N -0.002 108.905 108.800 0.178 0.000 2.448 216 G HA2 0.096 4.090 3.960 0.057 0.000 0.218 216 G HA3 0.096 4.090 3.960 0.057 0.000 0.218 216 G C 0.578 175.520 174.900 0.070 0.000 1.135 216 G CA 0.601 45.765 45.100 0.107 0.000 0.784 216 G HN 0.402 nan 8.290 nan 0.000 0.543 217 V N -2.500 117.465 119.914 0.084 0.000 2.823 217 V HA 0.523 4.676 4.120 0.057 0.000 0.312 217 V C 1.221 177.354 176.094 0.065 0.000 1.072 217 V CA -0.970 61.356 62.300 0.045 0.000 0.937 217 V CB 1.457 33.304 31.823 0.040 0.000 1.013 217 V HN -0.105 nan 8.190 nan 0.000 0.430 218 V N 2.851 122.771 119.914 0.010 0.000 2.219 218 V HA -0.111 4.043 4.120 0.057 0.000 0.248 218 V C 0.143 176.323 176.094 0.142 0.000 1.053 218 V CA 3.069 65.386 62.300 0.028 0.000 1.009 218 V CB -1.351 30.350 31.823 -0.202 0.000 0.636 218 V HN 0.961 nan 8.190 nan 0.000 0.445 219 P HA -0.134 nan 4.420 nan 0.000 0.221 219 P C 1.162 178.548 177.300 0.142 0.000 1.145 219 P CA 2.304 65.457 63.100 0.089 0.000 0.795 219 P CB -0.185 31.542 31.700 0.045 0.000 0.775 220 T N -5.809 108.831 114.554 0.144 0.000 2.975 220 T HA 0.489 4.873 4.350 0.057 0.000 0.261 220 T C 1.864 176.652 174.700 0.147 0.000 0.984 220 T CA 0.455 62.640 62.100 0.142 0.000 0.911 220 T CB -0.460 68.484 68.868 0.125 0.000 1.127 220 T HN -0.032 nan 8.240 nan 0.000 0.514 221 A N 3.400 126.316 122.820 0.161 0.000 1.894 221 A HA -0.095 4.259 4.320 0.057 0.000 0.220 221 A C 0.105 177.749 177.584 0.099 0.000 1.237 221 A CA 2.146 54.313 52.037 0.216 0.000 0.660 221 A CB -1.980 17.238 19.000 0.364 0.000 0.835 221 A HN 0.489 nan 8.150 nan 0.000 0.461 222 P HA -0.151 nan 4.420 nan 0.000 0.222 222 P C 0.986 178.423 177.300 0.229 0.000 1.142 222 P CA 1.237 64.090 63.100 -0.411 0.000 0.788 222 P CB -0.300 31.054 31.700 -0.578 0.000 0.767 223 N N -0.665 118.207 118.700 0.287 0.000 2.348 223 N HA -0.128 4.646 4.740 0.057 0.000 0.185 223 N C 0.458 176.301 175.510 0.554 0.000 1.019 223 N CA 1.096 54.426 53.050 0.467 0.000 0.880 223 N CB -0.443 38.245 38.487 0.335 0.000 0.965 223 N HN 0.215 nan 8.380 nan 0.000 0.437 224 D N 0.064 120.694 120.400 0.383 0.000 2.317 224 D HA 0.172 4.846 4.640 0.057 0.000 0.234 224 D C -1.812 174.637 176.300 0.249 0.000 1.112 224 D CA -2.245 51.896 54.000 0.235 0.000 0.840 224 D CB 1.756 42.709 40.800 0.256 0.000 1.078 224 D HN -0.070 nan 8.370 nan 0.000 0.486 225 P HA -0.155 nan 4.420 nan 0.000 0.218 225 P C 1.382 178.833 177.300 0.252 0.000 1.146 225 P CA 0.675 63.806 63.100 0.053 0.000 0.813 225 P CB 0.331 31.562 31.700 -0.782 0.000 0.778 226 V N -1.583 118.406 119.914 0.126 0.000 2.867 226 V HA -0.232 3.922 4.120 0.057 0.000 0.260 226 V C 2.008 178.312 176.094 0.350 0.000 1.099 226 V CA 1.282 63.684 62.300 0.170 0.000 1.122 226 V CB -1.675 30.230 31.823 0.137 0.000 0.708 226 V HN 0.072 nan 8.190 nan 0.000 0.490 227 F N 1.297 121.385 119.950 0.230 0.000 2.126 227 F HA -0.180 4.375 4.527 0.047 0.000 0.299 227 F C 1.946 177.820 175.800 0.124 0.000 1.096 227 F CA 1.656 59.757 58.000 0.169 0.000 1.255 227 F CB -0.374 38.602 39.000 -0.040 0.000 0.997 227 F HN 0.171 nan 8.300 nan 0.000 0.479 228 F N -0.488 119.767 119.950 0.508 0.000 2.259 228 F HA -0.114 4.443 4.527 0.051 0.000 0.298 228 F C 1.917 177.912 175.800 0.325 0.000 1.088 228 F CA 0.488 58.716 58.000 0.380 0.000 1.358 228 F CB -0.754 38.366 39.000 0.200 0.000 1.040 228 F HN -0.038 nan 8.300 nan 0.000 0.505 229 L N -0.740 120.753 121.223 0.450 0.000 2.109 229 L HA -0.162 4.211 4.340 0.057 0.000 0.207 229 L C 2.422 179.591 176.870 0.498 0.000 1.086 229 L CA 1.598 56.669 54.840 0.385 0.000 0.760 229 L CB -1.522 40.688 42.059 0.252 0.000 0.910 229 L HN 0.270 nan 8.230 nan 0.000 0.437 230 H N -1.276 118.004 119.070 0.350 0.000 2.270 230 H HA -0.180 4.415 4.556 0.065 0.000 0.299 230 H C 2.145 177.544 175.328 0.118 0.000 1.077 230 H CA 1.676 57.877 56.048 0.255 0.000 1.294 230 H CB 0.145 29.865 29.762 -0.071 0.000 1.371 230 H HN 0.357 nan 8.280 nan 0.000 0.491 231 H N -0.098 118.905 119.070 -0.112 0.000 2.456 231 H HA -0.068 4.522 4.556 0.056 0.000 0.296 231 H C 2.306 177.695 175.328 0.102 0.000 1.079 231 H CA 0.922 56.861 56.048 -0.181 0.000 1.322 231 H CB -0.056 29.540 29.762 -0.276 0.000 1.388 231 H HN 0.540 nan 8.280 nan 0.000 0.538 232 A N 1.193 124.211 122.820 0.330 0.000 1.902 232 A HA -0.223 4.130 4.320 0.057 0.000 0.217 232 A C 2.344 180.096 177.584 0.280 0.000 1.181 232 A CA 1.864 54.136 52.037 0.391 0.000 0.623 232 A CB -0.478 18.792 19.000 0.450 0.000 0.818 232 A HN 0.373 nan 8.150 nan 0.000 0.443 233 N N -0.283 118.551 118.700 0.223 0.000 2.188 233 N HA -0.102 4.672 4.740 0.057 0.000 0.184 233 N C 1.445 176.929 175.510 -0.043 0.000 1.018 233 N CA 1.520 54.548 53.050 -0.037 0.000 0.858 233 N CB -0.238 38.215 38.487 -0.057 0.000 0.989 233 N HN 0.147 nan 8.380 nan 0.000 0.426 234 V N 0.343 120.335 119.914 0.129 0.000 2.343 234 V HA -0.191 3.963 4.120 0.057 0.000 0.247 234 V C 1.862 178.049 176.094 0.154 0.000 1.051 234 V CA 2.080 64.451 62.300 0.118 0.000 1.036 234 V CB -0.673 31.087 31.823 -0.105 0.000 0.654 234 V HN 0.393 nan 8.190 nan 0.000 0.451 235 D N -0.105 120.421 120.400 0.210 0.000 2.117 235 D HA -0.206 4.468 4.640 0.057 0.000 0.198 235 D C 2.370 178.821 176.300 0.252 0.000 0.982 235 D CA 1.311 55.546 54.000 0.392 0.000 0.828 235 D CB -0.172 40.920 40.800 0.486 0.000 0.967 235 D HN 0.265 nan 8.370 nan 0.000 0.464 236 R N 0.120 120.477 120.500 -0.239 0.000 2.096 236 R HA -0.086 4.288 4.340 0.057 0.000 0.235 236 R C 2.308 178.372 176.300 -0.393 0.000 1.127 236 R CA 1.111 56.575 56.100 -1.059 0.000 0.968 236 R CB -0.332 28.738 30.300 -2.049 0.000 0.861 236 R HN 0.288 nan 8.270 nan 0.000 0.440 237 I N -0.299 120.179 120.570 -0.154 0.000 2.361 237 I HA -0.259 3.945 4.170 0.057 0.000 0.251 237 I C 2.102 178.440 176.117 0.367 0.000 1.133 237 I CA 0.915 62.253 61.300 0.064 0.000 1.413 237 I CB -0.343 37.729 38.000 0.121 0.000 1.073 237 I HN 0.388 nan 8.210 nan 0.000 0.424 238 W N 1.854 123.294 121.300 0.233 0.000 2.409 238 W HA -0.049 4.555 4.660 -0.093 0.000 0.299 238 W C 2.492 179.208 176.519 0.329 0.000 1.203 238 W CA 1.131 58.717 57.345 0.402 0.000 1.298 238 W CB -0.521 29.165 29.460 0.377 0.000 1.127 238 W HN 0.069 nan 8.180 nan 0.000 0.528 239 A N 0.040 122.937 122.820 0.129 0.000 1.972 239 A HA -0.150 4.204 4.320 0.057 0.000 0.219 239 A C 2.087 179.707 177.584 0.059 0.000 1.169 239 A CA 2.250 54.273 52.037 -0.022 0.000 0.635 239 A CB -1.039 17.916 19.000 -0.075 0.000 0.810 239 A HN 0.138 nan 8.150 nan 0.000 0.446 240 V N -2.361 117.599 119.914 0.077 0.000 2.427 240 V HA -0.226 3.928 4.120 0.057 0.000 0.248 240 V C 2.123 178.313 176.094 0.159 0.000 1.051 240 V CA 1.684 64.031 62.300 0.077 0.000 1.048 240 V CB -0.819 31.023 31.823 0.031 0.000 0.666 240 V HN 0.890 nan 8.190 nan 0.000 0.456 241 W N 0.620 121.902 121.300 -0.031 0.000 2.425 241 W HA -0.145 4.545 4.660 0.051 0.000 0.277 241 W C 2.296 178.879 176.519 0.106 0.000 1.231 241 W CA 1.285 58.567 57.345 -0.105 0.000 1.248 241 W CB 0.015 29.115 29.460 -0.600 0.000 1.117 241 W HN 0.229 nan 8.180 nan 0.000 0.568 242 Q N 0.062 120.004 119.800 0.236 0.000 2.311 242 Q HA -0.099 4.274 4.340 0.057 0.000 0.203 242 Q C 2.060 178.074 176.000 0.023 0.000 0.954 242 Q CA 1.109 56.980 55.803 0.113 0.000 0.885 242 Q CB -0.204 28.569 28.738 0.058 0.000 0.963 242 Q HN 0.412 nan 8.270 nan 0.000 0.471 243 I N -0.077 120.507 120.570 0.024 0.000 2.567 243 I HA -0.256 3.948 4.170 0.057 0.000 0.257 243 I C 1.760 177.826 176.117 -0.085 0.000 1.184 243 I CA 0.818 62.110 61.300 -0.014 0.000 1.451 243 I CB 0.139 38.141 38.000 0.002 0.000 1.089 243 I HN 0.202 nan 8.210 nan 0.000 0.441 244 I N -1.295 119.186 120.570 -0.148 0.000 2.927 244 I HA -0.000 4.204 4.170 0.057 0.000 0.268 244 I C 0.856 176.666 176.117 -0.512 0.000 1.153 244 I CA 0.740 61.830 61.300 -0.350 0.000 1.459 244 I CB 0.050 37.761 38.000 -0.482 0.000 1.149 244 I HN 0.092 nan 8.210 nan 0.000 0.443 250 Y N 0.917 121.240 120.300 0.038 0.000 2.571 250 Y HA 0.653 5.290 4.550 0.146 0.000 0.341 250 Y C -1.667 174.232 175.900 -0.002 0.000 1.076 250 Y CA -0.406 57.639 58.100 -0.092 0.000 1.029 250 Y CB 1.634 40.081 38.460 -0.022 0.000 1.308 250 Y HN 0.484 nan 8.280 nan 0.000 0.461 251 Q N 5.710 125.212 119.800 -0.496 0.000 2.295 251 Q HA 0.452 4.826 4.340 0.057 0.000 0.268 251 Q C -2.970 172.636 176.000 -0.656 0.000 1.010 251 Q CA -1.940 53.700 55.803 -0.273 0.000 0.856 251 Q CB 2.892 31.763 28.738 0.221 0.000 1.349 251 Q HN 0.338 nan 8.270 nan 0.000 0.412 252 P HA 0.292 nan 4.420 nan 0.000 0.282 252 P C -0.292 176.905 177.300 -0.171 0.000 1.259 252 P CA -0.480 62.137 63.100 -0.806 0.000 0.826 252 P CB 1.167 32.063 31.700 -1.340 0.000 1.064 253 M N 0.077 119.648 119.600 -0.050 0.000 2.552 253 M HA 0.076 4.589 4.480 0.057 0.000 0.264 253 M C 0.682 177.040 176.300 0.096 0.000 1.159 253 M CA 1.492 56.843 55.300 0.086 0.000 1.176 253 M CB -0.642 31.967 32.600 0.015 0.000 1.327 253 M HN 0.427 nan 8.290 nan 0.000 0.481 254 K N -1.506 118.921 120.400 0.046 0.000 2.533 254 K HA 0.496 4.850 4.320 0.057 0.000 0.272 254 K C -0.235 176.389 176.600 0.041 0.000 0.985 254 K CA -0.528 55.795 56.287 0.061 0.000 0.876 254 K CB 0.961 33.507 32.500 0.076 0.000 1.452 254 K HN -0.048 nan 8.250 nan 0.000 0.439 255 N N -1.935 116.802 118.700 0.062 0.000 2.948 255 N HA -0.121 4.652 4.740 0.057 0.000 0.239 255 N C -0.287 175.265 175.510 0.070 0.000 0.954 255 N CA 1.564 54.663 53.050 0.081 0.000 0.941 255 N CB -1.128 37.424 38.487 0.108 0.000 1.101 255 N HN 0.945 nan 8.380 nan 0.000 0.579 256 G N -0.591 108.185 108.800 -0.040 0.000 2.491 256 G HA2 0.654 4.647 3.960 0.057 0.000 0.327 256 G HA3 0.654 4.647 3.960 0.057 0.000 0.327 256 G C -2.615 172.289 174.900 0.007 0.000 1.189 256 G CA -1.106 43.907 45.100 -0.145 0.000 0.956 256 G HN -0.062 nan 8.290 nan 0.000 0.491 257 P HA 0.055 nan 4.420 nan 0.000 0.266 257 P C -0.300 177.082 177.300 0.137 0.000 1.195 257 P CA -0.199 62.965 63.100 0.108 0.000 0.768 257 P CB 0.340 32.102 31.700 0.102 0.000 0.838 258 F N 2.837 122.816 119.950 0.050 0.000 2.602 258 F HA 0.295 4.871 4.527 0.083 0.000 0.385 258 F C 1.506 177.368 175.800 0.104 0.000 1.063 258 F CA 1.929 59.969 58.000 0.068 0.000 1.233 258 F CB -0.422 38.621 39.000 0.071 0.000 1.067 258 F HN 0.650 nan 8.300 nan 0.000 0.564 259 G N 4.154 112.634 108.800 -0.533 0.000 2.201 259 G HA2 -0.220 3.774 3.960 0.057 0.000 0.212 259 G HA3 -0.220 3.774 3.960 0.057 0.000 0.212 259 G C 0.695 175.537 174.900 -0.097 0.000 0.994 259 G CA 0.241 45.130 45.100 -0.352 0.000 0.644 259 G HN 0.549 nan 8.290 nan 0.000 0.508 260 Q N 0.047 119.816 119.800 -0.051 0.000 2.280 260 Q HA 0.201 4.575 4.340 0.057 0.000 0.228 260 Q C 0.849 176.872 176.000 0.037 0.000 0.857 260 Q CA 0.024 55.840 55.803 0.021 0.000 0.939 260 Q CB 0.277 29.014 28.738 -0.002 0.000 1.114 260 Q HN 0.666 nan 8.270 nan 0.000 0.514 261 N N 0.486 119.187 118.700 0.002 0.000 2.399 261 N HA 0.001 4.775 4.740 0.057 0.000 0.250 261 N C 0.547 176.155 175.510 0.162 0.000 1.272 261 N CA -0.246 52.843 53.050 0.065 0.000 0.928 261 N CB 0.491 39.016 38.487 0.064 0.000 1.158 261 N HN -0.096 nan 8.380 nan 0.000 0.463 262 F N 1.172 121.182 119.950 0.100 0.000 2.063 262 F HA -0.121 4.466 4.527 0.099 0.000 0.298 262 F C 0.542 176.292 175.800 -0.083 0.000 1.109 262 F CA 1.604 59.610 58.000 0.009 0.000 1.212 262 F CB 0.203 39.248 39.000 0.074 0.000 0.973 262 F HN 0.363 nan 8.300 nan 0.000 0.480 263 R N 1.458 121.915 120.500 -0.072 0.000 2.332 263 R HA 0.317 4.691 4.340 0.057 0.000 0.306 263 R C -1.571 174.694 176.300 -0.059 0.000 1.117 263 R CA -0.422 55.578 56.100 -0.166 0.000 1.108 263 R CB 0.612 30.883 30.300 -0.048 0.000 1.126 263 R HN 0.085 nan 8.270 nan 0.000 0.548 264 D N 1.870 122.196 120.400 -0.125 0.000 2.717 264 D HA 0.224 4.898 4.640 0.057 0.000 0.223 264 D C -2.810 173.372 176.300 -0.197 0.000 1.240 264 D CA -1.866 52.035 54.000 -0.166 0.000 0.801 264 D CB 2.461 43.070 40.800 -0.318 0.000 1.556 264 D HN 0.009 nan 8.370 nan 0.000 0.462 265 P HA 0.222 nan 4.420 nan 0.000 0.271 265 P C -0.345 176.888 177.300 -0.111 0.000 1.220 265 P CA 0.085 63.123 63.100 -0.102 0.000 0.768 265 P CB 0.420 32.111 31.700 -0.015 0.000 0.848 266 M N 3.844 123.445 119.600 0.002 0.000 2.069 266 M HA 0.201 4.715 4.480 0.057 0.000 0.349 266 M C 0.010 176.343 176.300 0.055 0.000 1.194 266 M CA -0.711 54.651 55.300 0.103 0.000 1.081 266 M CB 0.156 32.895 32.600 0.231 0.000 1.500 266 M HN 0.330 nan 8.290 nan 0.000 0.438 267 Y N 7.246 127.437 120.300 -0.181 0.000 2.788 267 Y HA 0.007 4.588 4.550 0.052 0.000 0.341 267 Y C -1.583 173.984 175.900 -0.556 0.000 1.258 267 Y CA -0.431 57.412 58.100 -0.428 0.000 1.503 267 Y CB 0.644 38.677 38.460 -0.712 0.000 1.325 267 Y HN 0.469 nan 8.280 nan 0.000 0.614 268 P HA 0.021 nan 4.420 nan 0.000 0.254 268 P C -0.601 176.055 177.300 -1.073 0.000 1.494 268 P CA 0.352 62.188 63.100 -2.106 0.000 0.961 268 P CB -0.004 30.435 31.700 -2.101 0.000 1.493 269 W N 0.191 121.195 121.300 -0.493 0.000 2.615 269 W HA 0.333 5.005 4.660 0.021 0.000 0.423 269 W C 1.108 177.505 176.519 -0.203 0.000 1.666 269 W CA -0.631 56.494 57.345 -0.366 0.000 1.717 269 W CB -0.557 28.629 29.460 -0.458 0.000 1.696 269 W HN -0.110 nan 8.180 nan 0.000 0.701 270 N N -0.929 117.839 118.700 0.114 0.000 2.220 270 N HA -0.006 4.768 4.740 0.057 0.000 0.195 270 N C -0.119 175.397 175.510 0.011 0.000 1.123 270 N CA 0.065 53.143 53.050 0.047 0.000 0.874 270 N CB 0.420 38.928 38.487 0.035 0.000 0.995 270 N HN 0.092 nan 8.380 nan 0.000 0.498 271 T N 1.654 116.212 114.554 0.008 0.000 2.905 271 T HA -0.001 4.383 4.350 0.057 0.000 0.299 271 T C 0.740 175.400 174.700 -0.066 0.000 1.024 271 T CA 0.440 62.499 62.100 -0.068 0.000 1.151 271 T CB 0.601 69.376 68.868 -0.154 0.000 0.987 271 T HN 0.208 nan 8.240 nan 0.000 0.535 272 T N 1.170 115.649 114.554 -0.125 0.000 2.950 272 T HA 0.459 4.843 4.350 0.057 0.000 0.288 272 T C -2.114 172.445 174.700 -0.235 0.000 1.035 272 T CA -2.341 59.653 62.100 -0.177 0.000 1.028 272 T CB 1.714 70.439 68.868 -0.238 0.000 1.109 272 T HN 0.092 nan 8.240 nan 0.000 0.514 273 P HA -0.096 nan 4.420 nan 0.000 0.215 273 P C 1.442 178.462 177.300 -0.468 0.000 1.153 273 P CA 1.033 63.901 63.100 -0.385 0.000 0.853 273 P CB 0.119 31.408 31.700 -0.685 0.000 0.788 274 E N -0.139 119.586 120.200 -0.791 0.000 2.085 274 E HA -0.247 4.137 4.350 0.057 0.000 0.194 274 E C 1.330 177.737 176.600 -0.322 0.000 0.994 274 E CA 1.365 57.288 56.400 -0.794 0.000 0.801 274 E CB -0.461 28.607 29.700 -1.053 0.000 0.743 274 E HN 0.152 nan 8.360 nan 0.000 0.453 275 D N -0.063 120.177 120.400 -0.268 0.000 2.271 275 D HA -0.144 4.530 4.640 0.057 0.000 0.207 275 D C 1.508 177.739 176.300 -0.116 0.000 0.983 275 D CA 1.468 55.370 54.000 -0.163 0.000 0.878 275 D CB 0.219 40.928 40.800 -0.152 0.000 0.920 275 D HN 0.296 nan 8.370 nan 0.000 0.479 276 V N -3.087 116.770 119.914 -0.094 0.000 3.070 276 V HA 0.212 4.366 4.120 0.057 0.000 0.345 276 V C 1.495 177.584 176.094 -0.008 0.000 1.403 276 V CA -0.284 61.999 62.300 -0.028 0.000 1.155 276 V CB 0.463 32.306 31.823 0.033 0.000 1.140 276 V HN -0.158 nan 8.190 nan 0.000 0.505 277 M N 1.733 121.314 119.600 -0.031 0.000 2.229 277 M HA 0.130 4.644 4.480 0.057 0.000 0.264 277 M C 0.902 177.128 176.300 -0.124 0.000 1.063 277 M CA 1.231 56.520 55.300 -0.018 0.000 1.114 277 M CB -0.960 31.688 32.600 0.081 0.000 1.387 277 M HN 0.706 nan 8.290 nan 0.000 0.420 278 N N 0.082 118.703 118.700 -0.133 0.000 2.446 278 N HA 0.115 4.889 4.740 0.057 0.000 0.265 278 N C 0.619 175.956 175.510 -0.289 0.000 0.975 278 N CA -0.157 52.760 53.050 -0.221 0.000 0.928 278 N CB 0.646 39.011 38.487 -0.204 0.000 1.160 278 N HN 0.245 nan 8.380 nan 0.000 0.495 279 H N 2.326 121.203 119.070 -0.322 0.000 2.421 279 H HA 0.008 4.591 4.556 0.045 0.000 0.298 279 H C 1.785 176.730 175.328 -0.639 0.000 1.087 279 H CA 1.367 57.068 56.048 -0.577 0.000 1.330 279 H CB 0.119 29.465 29.762 -0.693 0.000 1.388 279 H HN 0.485 nan 8.280 nan 0.000 0.526 280 R N 0.584 120.644 120.500 -0.733 0.000 2.075 280 R HA -0.038 4.336 4.340 0.057 0.000 0.232 280 R C 2.056 178.200 176.300 -0.259 0.000 1.126 280 R CA 1.195 57.037 56.100 -0.430 0.000 0.963 280 R CB -0.022 30.048 30.300 -0.384 0.000 0.858 280 R HN 0.175 nan 8.270 nan 0.000 0.435 281 K N 0.060 120.316 120.400 -0.241 0.000 2.362 281 K HA -0.102 4.252 4.320 0.057 0.000 0.202 281 K C 1.213 177.739 176.600 -0.123 0.000 1.045 281 K CA 1.049 57.246 56.287 -0.151 0.000 0.936 281 K CB 0.047 32.467 32.500 -0.133 0.000 0.747 281 K HN 0.217 nan 8.250 nan 0.000 0.467 282 L N -1.884 119.238 121.223 -0.168 0.000 2.607 282 L HA 0.208 4.582 4.340 0.057 0.000 0.228 282 L C 1.063 177.944 176.870 0.020 0.000 1.123 282 L CA 0.334 55.136 54.840 -0.063 0.000 0.890 282 L CB 0.317 42.367 42.059 -0.014 0.000 1.103 282 L HN 0.403 nan 8.230 nan 0.000 0.468 283 G N 0.105 108.879 108.800 -0.042 0.000 2.141 283 G HA2 -0.304 3.690 3.960 0.057 0.000 0.231 283 G HA3 -0.304 3.690 3.960 0.057 0.000 0.231 283 G C -0.080 174.908 174.900 0.147 0.000 0.984 283 G CA 0.220 45.355 45.100 0.059 0.000 0.660 283 G HN 0.427 nan 8.290 nan 0.000 0.525 284 Y N -1.669 118.659 120.300 0.045 0.000 2.615 284 Y HA 0.815 5.387 4.550 0.036 0.000 0.341 284 Y C -0.444 175.511 175.900 0.092 0.000 1.089 284 Y CA -1.498 56.617 58.100 0.024 0.000 1.049 284 Y CB 1.721 40.152 38.460 -0.048 0.000 1.296 284 Y HN 1.222 nan 8.280 nan 0.000 0.470 285 V N -0.928 119.109 119.914 0.204 0.000 2.852 285 V HA 0.479 4.633 4.120 0.057 0.000 0.300 285 V C -1.836 174.282 176.094 0.041 0.000 1.205 285 V CA -1.254 61.125 62.300 0.131 0.000 0.940 285 V CB 0.989 32.926 31.823 0.190 0.000 1.047 285 V HN 0.866 nan 8.190 nan 0.000 0.429 286 Y N 3.891 124.225 120.300 0.058 0.000 2.526 286 Y HA 0.212 4.790 4.550 0.047 0.000 0.330 286 Y C 1.879 177.819 175.900 0.067 0.000 1.156 286 Y CA 0.940 59.060 58.100 0.034 0.000 1.419 286 Y CB 0.681 39.051 38.460 -0.150 0.000 1.250 286 Y HN 0.989 nan 8.280 nan 0.000 0.540 287 D N 2.240 122.809 120.400 0.282 0.000 2.192 287 D HA -0.263 4.411 4.640 0.057 0.000 0.189 287 D C 0.799 177.197 176.300 0.162 0.000 1.007 287 D CA 1.984 56.104 54.000 0.201 0.000 0.859 287 D CB -0.624 40.307 40.800 0.218 0.000 0.936 287 D HN 0.561 nan 8.370 nan 0.000 0.447 288 I N 0.000 120.664 120.570 0.157 0.000 2.984 288 I HA 0.000 4.204 4.170 0.057 0.000 0.288 288 I CA 0.000 61.352 61.300 0.087 0.000 1.566 288 I CB 0.000 38.031 38.000 0.052 0.000 1.214 288 I HN 0.000 nan 8.210 nan 0.000 0.494