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 1o7l_1_D DATA FIRST_RESID 2 DATA SEQUENCE QAEILLTLKL QQKLFADPRR ISLLKHIALS GSISQGAKDA GISYKSAWDA DATA SEQUENCE INEMNQLSEH ILVERAXXXX XXXGAVLTRY GQRLIQLYDL LAQIQQKAFD DATA SEQUENCE VLSDDDALPL NSLLAAISRF SLQTSARNQW FGTITARDHD DVQQHVDVLL DATA SEQUENCE ADGKTRLKVA ITAQSGARLG LDEGKEVLIL LKAPWVGITQ DEAVAQNADN DATA SEQUENCE QLPGIISHIE RGAEQCEVLM ALPDGQTLCA TVPVNEATSL QQGQNVTAYF DATA SEQUENCE NADSVIIATL C 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.026 176.000 0.043 0.000 1.003 2 Q CA 0.000 55.833 55.803 0.049 0.000 1.022 2 Q CB 0.000 28.775 28.738 0.062 0.000 1.108 3 A N 0.397 123.251 122.820 0.056 0.000 2.586 3 A HA 0.614 4.936 4.320 0.003 0.000 0.298 3 A C -1.791 175.772 177.584 -0.035 0.000 1.013 3 A CA -0.365 51.678 52.037 0.010 0.000 0.707 3 A CB 1.585 20.588 19.000 0.005 0.000 1.276 3 A HN 0.586 nan 8.150 nan 0.000 0.414 4 E N -0.101 120.025 120.200 -0.124 0.000 2.415 4 E HA 0.717 5.069 4.350 0.003 0.000 0.255 4 E C -0.294 176.109 176.600 -0.328 0.000 0.936 4 E CA -0.752 55.472 56.400 -0.293 0.000 0.876 4 E CB 0.783 30.373 29.700 -0.183 0.000 1.696 4 E HN 0.684 nan 8.360 nan 0.000 0.435 5 I N 0.678 121.018 120.570 -0.385 0.000 3.211 5 I HA 0.300 4.472 4.170 0.003 0.000 0.297 5 I C -0.212 175.810 176.117 -0.159 0.000 1.095 5 I CA -0.337 60.789 61.300 -0.290 0.000 1.239 5 I CB 0.222 38.043 38.000 -0.299 0.000 1.455 5 I HN 0.126 nan 8.210 nan 0.000 0.630 6 L N 3.328 124.479 121.223 -0.120 0.000 2.753 6 L HA 0.303 4.645 4.340 0.003 0.000 0.259 6 L C -1.051 175.801 176.870 -0.031 0.000 0.958 6 L CA -0.425 54.383 54.840 -0.054 0.000 0.955 6 L CB 1.898 43.939 42.059 -0.030 0.000 1.317 6 L HN 0.406 nan 8.230 nan 0.000 0.436 7 L N 2.671 123.879 121.223 -0.025 0.000 2.371 7 L HA 0.650 4.992 4.340 0.003 0.000 0.272 7 L C -0.176 176.780 176.870 0.144 0.000 1.124 7 L CA 0.835 55.671 54.840 -0.006 0.000 0.816 7 L CB 1.584 43.538 42.059 -0.174 0.000 1.129 7 L HN 0.522 nan 8.230 nan 0.000 0.448 8 T N 5.792 120.414 114.554 0.113 0.000 2.937 8 T HA 0.487 4.839 4.350 0.003 0.000 0.297 8 T C -0.670 174.108 174.700 0.131 0.000 0.991 8 T CA -0.428 61.750 62.100 0.130 0.000 0.990 8 T CB 0.887 69.797 68.868 0.071 0.000 0.991 8 T HN 0.422 nan 8.240 nan 0.000 0.440 9 L N 3.218 124.544 121.223 0.172 0.000 2.309 9 L HA 0.587 4.929 4.340 0.003 0.000 0.282 9 L C 0.307 177.289 176.870 0.186 0.000 1.036 9 L CA -0.803 54.150 54.840 0.189 0.000 0.806 9 L CB 1.303 43.535 42.059 0.288 0.000 1.220 9 L HN 0.396 nan 8.230 nan 0.000 0.429 10 K N 3.812 124.294 120.400 0.136 0.000 2.579 10 K HA 0.347 4.669 4.320 0.003 0.000 0.225 10 K C -1.187 175.446 176.600 0.055 0.000 0.992 10 K CA -0.790 55.562 56.287 0.108 0.000 1.018 10 K CB 1.801 34.338 32.500 0.062 0.000 1.249 10 K HN 0.275 nan 8.250 nan 0.000 0.489 11 L N 3.312 124.553 121.223 0.030 0.000 2.313 11 L HA 0.066 4.408 4.340 0.003 0.000 0.282 11 L C 0.013 176.817 176.870 -0.110 0.000 1.092 11 L CA 0.915 55.663 54.840 -0.153 0.000 0.831 11 L CB 0.193 41.918 42.059 -0.557 0.000 1.159 11 L HN 0.658 nan 8.230 nan 0.000 0.442 12 Q N 4.535 124.278 119.800 -0.095 0.000 2.464 12 Q HA -0.221 4.121 4.340 0.003 0.000 0.304 12 Q C -0.063 175.917 176.000 -0.033 0.000 1.401 12 Q CA 0.704 56.466 55.803 -0.068 0.000 0.806 12 Q CB -0.942 27.744 28.738 -0.087 0.000 1.134 12 Q HN 0.797 nan 8.270 nan 0.000 0.411 13 Q N -2.407 117.381 119.800 -0.020 0.000 2.450 13 Q HA -0.300 4.041 4.340 0.003 0.000 0.255 13 Q C 0.526 176.531 176.000 0.008 0.000 1.003 13 Q CA 1.857 57.658 55.803 -0.004 0.000 1.097 13 Q CB -0.421 28.312 28.738 -0.007 0.000 1.544 13 Q HN 0.513 nan 8.270 nan 0.000 0.531 14 K N -1.021 119.390 120.400 0.019 0.000 2.737 14 K HA 0.417 4.739 4.320 0.003 0.000 0.222 14 K C 0.059 176.688 176.600 0.049 0.000 1.609 14 K CA 0.225 56.529 56.287 0.030 0.000 0.976 14 K CB 0.401 32.917 32.500 0.025 0.000 1.947 14 K HN 0.099 nan 8.250 nan 0.000 0.433 15 L N 0.085 121.353 121.223 0.077 0.000 2.643 15 L HA 0.335 4.677 4.340 0.003 0.000 0.257 15 L C -0.974 176.007 176.870 0.186 0.000 0.922 15 L CA -0.344 54.556 54.840 0.099 0.000 0.909 15 L CB 1.595 43.687 42.059 0.055 0.000 1.424 15 L HN 0.245 nan 8.230 nan 0.000 0.422 16 F N 3.307 123.249 119.950 -0.013 0.000 2.072 16 F HA 0.769 5.298 4.527 0.003 0.000 0.284 16 F C -0.228 175.550 175.800 -0.037 0.000 0.941 16 F CA 0.635 58.622 58.000 -0.022 0.000 1.151 16 F CB 0.398 39.390 39.000 -0.013 0.000 1.308 16 F HN 0.546 nan 8.300 nan 0.000 0.677 17 A N 1.512 124.247 122.820 -0.142 0.000 2.291 17 A HA 0.642 4.964 4.320 0.003 0.000 0.311 17 A C -1.579 175.910 177.584 -0.158 0.000 1.224 17 A CA -0.295 51.562 52.037 -0.300 0.000 0.821 17 A CB 0.351 19.243 19.000 -0.180 0.000 1.172 17 A HN 0.266 nan 8.150 nan 0.000 0.494 18 D N 2.548 122.802 120.400 -0.242 0.000 2.374 18 D HA 0.529 5.170 4.640 0.003 0.000 0.239 18 D C -1.861 174.299 176.300 -0.233 0.000 0.991 18 D CA -1.585 52.327 54.000 -0.146 0.000 0.960 18 D CB 1.783 42.521 40.800 -0.104 0.000 1.284 18 D HN 0.146 nan 8.370 nan 0.000 0.512 19 P HA -0.046 nan 4.420 nan 0.000 0.218 19 P C 1.019 178.243 177.300 -0.128 0.000 1.149 19 P CA 1.215 64.288 63.100 -0.044 0.000 0.817 19 P CB 0.430 32.157 31.700 0.046 0.000 0.785 20 R N -0.476 119.959 120.500 -0.109 0.000 2.062 20 R HA 0.054 4.396 4.340 0.003 0.000 0.226 20 R C 2.349 178.563 176.300 -0.143 0.000 1.125 20 R CA 0.951 56.992 56.100 -0.098 0.000 0.966 20 R CB -0.577 29.689 30.300 -0.057 0.000 0.861 20 R HN 0.198 nan 8.270 nan 0.000 0.433 21 R N 0.581 120.972 120.500 -0.182 0.000 2.159 21 R HA -0.075 4.266 4.340 0.003 0.000 0.237 21 R C 2.154 178.290 176.300 -0.273 0.000 1.131 21 R CA 0.957 56.926 56.100 -0.217 0.000 0.982 21 R CB -0.219 29.923 30.300 -0.263 0.000 0.868 21 R HN 0.192 nan 8.270 nan 0.000 0.453 22 I N 0.008 120.362 120.570 -0.360 0.000 2.286 22 I HA -0.181 3.991 4.170 0.003 0.000 0.245 22 I C 2.452 178.419 176.117 -0.250 0.000 1.104 22 I CA 1.201 62.269 61.300 -0.386 0.000 1.397 22 I CB -1.100 36.531 38.000 -0.616 0.000 1.072 22 I HN 0.090 nan 8.210 nan 0.000 0.417 23 S N 0.953 116.515 115.700 -0.229 0.000 2.383 23 S HA -0.150 4.322 4.470 0.003 0.000 0.227 23 S C 2.035 176.514 174.600 -0.202 0.000 1.026 23 S CA 1.009 59.049 58.200 -0.266 0.000 0.981 23 S CB -0.364 62.691 63.200 -0.241 0.000 0.818 23 S HN 0.346 nan 8.310 nan 0.000 0.472 24 L N 1.633 122.792 121.223 -0.107 0.000 2.079 24 L HA -0.021 4.321 4.340 0.003 0.000 0.210 24 L C 1.965 178.819 176.870 -0.026 0.000 1.081 24 L CA 1.763 56.589 54.840 -0.023 0.000 0.752 24 L CB -0.634 41.402 42.059 -0.039 0.000 0.896 24 L HN 0.382 nan 8.230 nan 0.000 0.433 25 L N -0.884 120.286 121.223 -0.088 0.000 2.023 25 L HA -0.172 4.170 4.340 0.003 0.000 0.205 25 L C 2.612 179.454 176.870 -0.047 0.000 1.073 25 L CA 1.456 56.252 54.840 -0.074 0.000 0.745 25 L CB -0.569 41.420 42.059 -0.116 0.000 0.900 25 L HN 0.200 nan 8.230 nan 0.000 0.435 26 K N -0.684 119.663 120.400 -0.088 0.000 2.032 26 K HA -0.219 4.103 4.320 0.003 0.000 0.209 26 K C 2.019 178.626 176.600 0.013 0.000 1.048 26 K CA 1.738 57.982 56.287 -0.071 0.000 0.927 26 K CB -0.383 32.028 32.500 -0.148 0.000 0.712 26 K HN 0.426 nan 8.250 nan 0.000 0.441 27 H N 0.219 119.278 119.070 -0.018 0.000 2.326 27 H HA -0.027 4.530 4.556 0.003 0.000 0.301 27 H C 2.198 177.524 175.328 -0.004 0.000 1.081 27 H CA 1.078 57.121 56.048 -0.009 0.000 1.334 27 H CB 0.067 29.825 29.762 -0.006 0.000 1.385 27 H HN 0.124 nan 8.280 nan 0.000 0.504 28 I N 0.871 121.518 120.570 0.129 0.000 2.657 28 I HA -0.217 3.955 4.170 0.003 0.000 0.261 28 I C 2.020 178.164 176.117 0.046 0.000 1.212 28 I CA 0.772 62.115 61.300 0.071 0.000 1.453 28 I CB -0.090 37.938 38.000 0.047 0.000 1.092 28 I HN 0.263 nan 8.210 nan 0.000 0.452 29 A N 0.151 122.998 122.820 0.045 0.000 2.081 29 A HA 0.102 4.424 4.320 0.003 0.000 0.214 29 A C 2.018 179.621 177.584 0.033 0.000 1.158 29 A CA 0.493 52.547 52.037 0.028 0.000 0.724 29 A CB -0.198 18.812 19.000 0.016 0.000 0.826 29 A HN 0.498 nan 8.150 nan 0.000 0.463 30 L N -0.429 120.826 121.223 0.053 0.000 2.357 30 L HA 0.014 4.356 4.340 0.003 0.000 0.211 30 L C 2.557 179.441 176.870 0.022 0.000 1.075 30 L CA 1.174 56.041 54.840 0.045 0.000 0.830 30 L CB -0.110 41.996 42.059 0.078 0.000 0.996 30 L HN 0.442 nan 8.230 nan 0.000 0.467 31 S N -0.851 114.861 115.700 0.020 0.000 2.486 31 S HA 0.157 4.629 4.470 0.003 0.000 0.220 31 S C 1.814 176.418 174.600 0.007 0.000 1.011 31 S CA 0.477 58.677 58.200 -0.000 0.000 0.921 31 S CB 0.423 63.614 63.200 -0.015 0.000 0.785 31 S HN 0.455 nan 8.310 nan 0.000 0.517 32 G N 1.758 110.569 108.800 0.017 0.000 2.322 32 G HA2 -0.372 3.590 3.960 0.003 0.000 0.264 32 G HA3 -0.372 3.590 3.960 0.003 0.000 0.264 32 G C 0.424 175.337 174.900 0.021 0.000 0.992 32 G CA 0.837 45.947 45.100 0.017 0.000 0.624 32 G HN 1.434 nan 8.290 nan 0.000 0.543 33 S N 0.117 115.829 115.700 0.019 0.000 2.617 33 S HA 0.605 5.076 4.470 0.003 0.000 0.269 33 S C 1.724 176.356 174.600 0.055 0.000 1.292 33 S CA -0.128 58.085 58.200 0.021 0.000 1.010 33 S CB 1.341 64.537 63.200 -0.006 0.000 0.944 33 S HN 1.155 nan 8.310 nan 0.000 0.536 34 I N -1.200 119.419 120.570 0.083 0.000 3.111 34 I HA 0.081 4.252 4.170 0.003 0.000 0.272 34 I C 1.143 177.408 176.117 0.246 0.000 1.268 34 I CA 0.541 61.965 61.300 0.208 0.000 1.467 34 I CB -0.299 37.917 38.000 0.360 0.000 1.087 34 I HN 0.513 nan 8.210 nan 0.000 0.467 35 S N -0.030 115.689 115.700 0.031 0.000 2.613 35 S HA 0.031 4.503 4.470 0.003 0.000 0.235 35 S C 1.684 176.295 174.600 0.018 0.000 1.073 35 S CA -0.026 58.165 58.200 -0.014 0.000 0.899 35 S CB 0.277 63.284 63.200 -0.322 0.000 0.818 35 S HN 0.357 nan 8.310 nan 0.000 0.484 36 Q N 1.912 121.707 119.800 -0.007 0.000 2.224 36 Q HA 0.066 4.408 4.340 0.003 0.000 0.203 36 Q C 1.849 177.843 176.000 -0.010 0.000 0.970 36 Q CA 1.568 57.359 55.803 -0.019 0.000 0.865 36 Q CB -0.576 28.143 28.738 -0.032 0.000 0.922 36 Q HN 0.531 nan 8.270 nan 0.000 0.445 37 G N -0.533 108.288 108.800 0.036 0.000 2.408 37 G HA2 -0.114 3.848 3.960 0.003 0.000 0.215 37 G HA3 -0.114 3.848 3.960 0.003 0.000 0.215 37 G C 1.396 176.354 174.900 0.096 0.000 1.156 37 G CA 0.516 45.657 45.100 0.069 0.000 0.793 37 G HN 0.450 nan 8.290 nan 0.000 0.535 38 A N 0.767 123.654 122.820 0.112 0.000 1.969 38 A HA 0.069 4.390 4.320 0.003 0.000 0.218 38 A C 2.281 179.918 177.584 0.088 0.000 1.169 38 A CA 1.798 53.910 52.037 0.125 0.000 0.635 38 A CB -0.212 18.909 19.000 0.201 0.000 0.810 38 A HN 0.376 nan 8.150 nan 0.000 0.445 39 K N -0.206 120.227 120.400 0.055 0.000 1.995 39 K HA -0.063 4.259 4.320 0.003 0.000 0.207 39 K C 1.035 177.627 176.600 -0.014 0.000 1.041 39 K CA 1.116 57.414 56.287 0.019 0.000 0.942 39 K CB -0.332 32.166 32.500 -0.004 0.000 0.731 39 K HN 0.258 nan 8.250 nan 0.000 0.439 40 D N 0.465 120.817 120.400 -0.081 0.000 2.417 40 D HA -0.116 4.525 4.640 0.003 0.000 0.225 40 D C 0.267 176.469 176.300 -0.163 0.000 0.983 40 D CA 0.681 54.553 54.000 -0.214 0.000 0.949 40 D CB 0.136 40.688 40.800 -0.413 0.000 0.879 40 D HN 0.259 nan 8.370 nan 0.000 0.520 41 A N -0.711 122.149 122.820 0.066 0.000 2.676 41 A HA 0.504 4.826 4.320 0.003 0.000 0.258 41 A C 1.073 178.719 177.584 0.103 0.000 0.898 41 A CA 0.162 52.323 52.037 0.208 0.000 1.087 41 A CB 0.138 19.387 19.000 0.415 0.000 1.214 41 A HN 0.047 nan 8.150 nan 0.000 0.474 42 G N 0.286 109.124 108.800 0.062 0.000 2.314 42 G HA2 -0.207 3.755 3.960 0.003 0.000 0.292 42 G HA3 -0.207 3.755 3.960 0.003 0.000 0.292 42 G C -0.165 174.760 174.900 0.042 0.000 1.059 42 G CA 0.912 46.038 45.100 0.044 0.000 0.982 42 G HN 0.797 nan 8.290 nan 0.000 0.505 43 I N -0.775 119.826 120.570 0.051 0.000 2.894 43 I HA 0.389 4.561 4.170 0.003 0.000 0.302 43 I C 0.149 176.309 176.117 0.071 0.000 1.188 43 I CA -1.060 60.272 61.300 0.055 0.000 1.014 43 I CB 2.319 40.355 38.000 0.059 0.000 1.242 43 I HN 0.092 nan 8.210 nan 0.000 0.430 44 S N 2.160 117.900 115.700 0.067 0.000 2.513 44 S HA 0.114 4.586 4.470 0.003 0.000 0.276 44 S C 0.453 175.131 174.600 0.129 0.000 1.254 44 S CA -0.434 57.817 58.200 0.086 0.000 1.053 44 S CB 0.585 63.816 63.200 0.053 0.000 0.958 44 S HN 0.655 nan 8.310 nan 0.000 0.491 45 Y N 3.179 123.504 120.300 0.040 0.000 2.617 45 Y HA -0.220 4.332 4.550 0.003 0.000 0.284 45 Y C 1.528 177.487 175.900 0.098 0.000 1.162 45 Y CA 1.448 59.592 58.100 0.072 0.000 1.399 45 Y CB -0.189 38.300 38.460 0.049 0.000 0.962 45 Y HN 0.477 nan 8.280 nan 0.000 0.576 46 K N -0.641 119.730 120.400 -0.048 0.000 2.005 46 K HA 0.007 4.328 4.320 0.003 0.000 0.206 46 K C 2.224 178.807 176.600 -0.029 0.000 1.044 46 K CA 1.330 57.552 56.287 -0.109 0.000 0.942 46 K CB -0.831 31.639 32.500 -0.050 0.000 0.727 46 K HN 0.199 nan 8.250 nan 0.000 0.439 47 S N 1.336 117.039 115.700 0.006 0.000 2.447 47 S HA -0.052 4.420 4.470 0.003 0.000 0.233 47 S C 1.513 176.127 174.600 0.024 0.000 1.006 47 S CA 0.882 59.092 58.200 0.016 0.000 0.957 47 S CB -0.072 63.137 63.200 0.016 0.000 0.773 47 S HN 0.378 nan 8.310 nan 0.000 0.507 48 A N -0.514 122.330 122.820 0.040 0.000 2.476 48 A HA 0.279 4.601 4.320 0.003 0.000 0.263 48 A C 0.853 178.482 177.584 0.075 0.000 1.342 48 A CA -0.429 51.649 52.037 0.069 0.000 0.926 48 A CB -0.442 18.647 19.000 0.149 0.000 1.019 48 A HN 0.740 nan 8.150 nan 0.000 0.515 49 W N -1.261 119.918 121.300 -0.201 0.000 2.948 49 W HA 0.073 4.735 4.660 0.003 0.000 0.171 49 W C -0.408 176.024 176.519 -0.146 0.000 0.925 49 W CA 0.617 57.819 57.345 -0.239 0.000 1.263 49 W CB -0.150 29.007 29.460 -0.504 0.000 0.657 49 W HN 0.356 nan 8.180 nan 0.000 0.809 50 D N 1.199 121.695 120.400 0.160 0.000 2.323 50 D HA 0.107 4.749 4.640 0.003 0.000 0.209 50 D C 2.200 178.511 176.300 0.018 0.000 0.973 50 D CA 1.461 55.523 54.000 0.103 0.000 0.874 50 D CB 0.130 40.974 40.800 0.073 0.000 0.930 50 D HN 0.100 nan 8.370 nan 0.000 0.521 51 A N -0.169 122.645 122.820 -0.011 0.000 1.943 51 A HA 0.080 4.402 4.320 0.003 0.000 0.213 51 A C 2.050 179.586 177.584 -0.080 0.000 1.181 51 A CA 0.342 52.354 52.037 -0.042 0.000 0.653 51 A CB -0.234 18.736 19.000 -0.049 0.000 0.833 51 A HN 0.110 nan 8.150 nan 0.000 0.451 52 I N 1.144 121.645 120.570 -0.115 0.000 2.235 52 I HA -0.197 3.975 4.170 0.003 0.000 0.241 52 I C 2.258 178.270 176.117 -0.176 0.000 1.085 52 I CA 1.454 62.659 61.300 -0.158 0.000 1.378 52 I CB -0.514 37.367 38.000 -0.197 0.000 1.076 52 I HN 0.508 nan 8.210 nan 0.000 0.415 53 N N 1.683 120.221 118.700 -0.270 0.000 2.364 53 N HA -0.267 4.475 4.740 0.003 0.000 0.183 53 N C 1.391 176.851 175.510 -0.084 0.000 1.022 53 N CA 1.775 54.686 53.050 -0.231 0.000 0.883 53 N CB -0.699 37.603 38.487 -0.310 0.000 0.965 53 N HN 0.640 nan 8.380 nan 0.000 0.438 54 E N -0.270 119.904 120.200 -0.043 0.000 2.190 54 E HA 0.038 4.389 4.350 0.003 0.000 0.191 54 E C 1.908 178.548 176.600 0.067 0.000 0.978 54 E CA 0.161 56.569 56.400 0.014 0.000 0.839 54 E CB -0.313 29.401 29.700 0.024 0.000 0.787 54 E HN 0.197 nan 8.360 nan 0.000 0.473 55 M N 0.862 120.493 119.600 0.052 0.000 2.296 55 M HA -0.065 4.417 4.480 0.003 0.000 0.265 55 M C 1.683 178.119 176.300 0.227 0.000 1.064 55 M CA 0.892 56.283 55.300 0.151 0.000 1.109 55 M CB -0.120 32.424 32.600 -0.093 0.000 1.396 55 M HN 0.165 nan 8.290 nan 0.000 0.430 56 N N 0.173 118.917 118.700 0.074 0.000 2.081 56 N HA -0.175 4.567 4.740 0.003 0.000 0.191 56 N C 1.567 177.102 175.510 0.043 0.000 1.053 56 N CA 1.168 54.250 53.050 0.052 0.000 0.846 56 N CB -0.600 37.874 38.487 -0.022 0.000 1.032 56 N HN 0.414 nan 8.380 nan 0.000 0.431 57 Q N 0.160 119.969 119.800 0.014 0.000 2.268 57 Q HA -0.163 4.179 4.340 0.003 0.000 0.210 57 Q C 1.743 177.737 176.000 -0.011 0.000 0.988 57 Q CA 1.180 56.983 55.803 -0.001 0.000 0.883 57 Q CB 0.017 28.755 28.738 -0.001 0.000 0.911 57 Q HN 0.156 nan 8.270 nan 0.000 0.430 58 L N -0.135 121.097 121.223 0.015 0.000 2.127 58 L HA 0.118 4.460 4.340 0.003 0.000 0.203 58 L C 1.043 177.807 176.870 -0.176 0.000 1.080 58 L CA 0.893 55.704 54.840 -0.049 0.000 0.768 58 L CB -0.129 41.944 42.059 0.025 0.000 0.924 58 L HN 0.002 nan 8.230 nan 0.000 0.444 59 S N -0.644 114.988 115.700 -0.112 0.000 2.565 59 S HA 0.028 4.500 4.470 0.003 0.000 0.276 59 S C 1.316 175.821 174.600 -0.159 0.000 1.326 59 S CA -0.054 58.025 58.200 -0.201 0.000 1.045 59 S CB 0.609 63.876 63.200 0.112 0.000 0.918 59 S HN 0.484 nan 8.310 nan 0.000 0.505 60 E N 3.478 123.524 120.200 -0.257 0.000 2.031 60 E HA -0.157 4.195 4.350 0.003 0.000 0.193 60 E C -0.049 176.361 176.600 -0.316 0.000 0.994 60 E CA 1.228 57.429 56.400 -0.331 0.000 0.800 60 E CB -0.433 28.964 29.700 -0.506 0.000 0.752 60 E HN 0.836 nan 8.360 nan 0.000 0.447 61 H N 0.582 119.531 119.070 -0.200 0.000 2.527 61 H HA 0.311 4.868 4.556 0.003 0.000 0.321 61 H C -0.243 175.080 175.328 -0.007 0.000 1.087 61 H CA -0.954 54.951 56.048 -0.239 0.000 1.337 61 H CB 1.628 30.984 29.762 -0.677 0.000 1.440 61 H HN 0.142 nan 8.280 nan 0.000 0.490 62 I N 3.750 124.432 120.570 0.186 0.000 2.648 62 I HA -0.153 4.019 4.170 0.003 0.000 0.284 62 I C -0.222 176.005 176.117 0.184 0.000 1.153 62 I CA 0.011 61.398 61.300 0.145 0.000 1.426 62 I CB 0.506 38.568 38.000 0.103 0.000 1.381 62 I HN 0.611 nan 8.210 nan 0.000 0.571 63 L N 8.018 129.316 121.223 0.126 0.000 2.425 63 L HA 0.246 4.588 4.340 0.003 0.000 0.215 63 L C 0.122 177.015 176.870 0.038 0.000 1.065 63 L CA 0.531 55.432 54.840 0.102 0.000 0.842 63 L CB -0.268 41.840 42.059 0.083 0.000 1.033 63 L HN 0.352 nan 8.230 nan 0.000 0.474 64 V N -0.013 119.904 119.914 0.005 0.000 2.448 64 V HA 0.381 4.503 4.120 0.003 0.000 0.295 64 V C -0.047 176.028 176.094 -0.030 0.000 1.025 64 V CA -0.772 61.511 62.300 -0.028 0.000 0.859 64 V CB 2.225 34.004 31.823 -0.074 0.000 0.988 64 V HN 0.162 nan 8.190 nan 0.000 0.431 65 E N 2.569 122.757 120.200 -0.019 0.000 2.568 65 E HA 0.624 4.976 4.350 0.003 0.000 0.242 65 E C -0.183 176.407 176.600 -0.016 0.000 0.945 65 E CA -0.833 55.559 56.400 -0.013 0.000 0.918 65 E CB 2.037 31.738 29.700 0.001 0.000 1.386 65 E HN 0.562 nan 8.360 nan 0.000 0.426 66 R N -0.405 120.095 120.500 -0.001 0.000 2.702 66 R HA 0.597 4.939 4.340 0.003 0.000 0.166 66 R C -0.794 175.514 176.300 0.014 0.000 1.402 66 R CA 0.489 56.595 56.100 0.011 0.000 1.077 66 R CB -0.051 30.262 30.300 0.020 0.000 1.947 66 R HN 0.442 nan 8.270 nan 0.000 0.494 76 A N -0.962 121.878 122.820 0.034 0.000 2.356 76 A HA 0.872 5.194 4.320 0.003 0.000 0.310 76 A C -0.989 176.603 177.584 0.014 0.000 1.075 76 A CA -0.553 51.500 52.037 0.027 0.000 0.746 76 A CB 1.811 20.836 19.000 0.043 0.000 1.221 76 A HN 1.919 nan 8.150 nan 0.000 0.443 77 V N 3.708 123.625 119.914 0.004 0.000 3.130 77 V HA 0.640 4.762 4.120 0.003 0.000 0.310 77 V C -0.568 175.523 176.094 -0.005 0.000 1.158 77 V CA -0.702 61.598 62.300 0.000 0.000 1.029 77 V CB 2.094 33.916 31.823 -0.001 0.000 1.057 77 V HN 0.941 nan 8.190 nan 0.000 0.436 78 L N 2.001 123.220 121.223 -0.007 0.000 2.770 78 L HA 0.743 5.085 4.340 0.003 0.000 0.229 78 L C 0.460 177.323 176.870 -0.012 0.000 1.173 78 L CA 0.006 54.842 54.840 -0.007 0.000 0.871 78 L CB 1.813 43.867 42.059 -0.008 0.000 1.682 78 L HN 0.931 nan 8.230 nan 0.000 0.523 79 T N -3.715 110.831 114.554 -0.013 0.000 2.778 79 T HA 0.306 4.657 4.350 0.003 0.000 0.293 79 T C 0.509 175.148 174.700 -0.101 0.000 1.144 79 T CA -0.852 61.219 62.100 -0.048 0.000 1.010 79 T CB 1.564 70.435 68.868 0.006 0.000 1.325 79 T HN 0.658 nan 8.240 nan 0.000 0.515 80 R N -0.252 120.097 120.500 -0.251 0.000 2.115 80 R HA -0.002 4.340 4.340 0.003 0.000 0.230 80 R C 1.456 177.606 176.300 -0.250 0.000 1.111 80 R CA 1.232 57.144 56.100 -0.313 0.000 0.976 80 R CB -0.920 29.077 30.300 -0.504 0.000 0.870 80 R HN 0.742 nan 8.270 nan 0.000 0.445 81 Y N 0.841 121.116 120.300 -0.042 0.000 2.457 81 Y HA 0.169 4.720 4.550 0.003 0.000 0.292 81 Y C 2.557 178.486 175.900 0.049 0.000 1.125 81 Y CA 0.335 58.431 58.100 -0.007 0.000 1.254 81 Y CB 0.159 38.616 38.460 -0.006 0.000 1.012 81 Y HN 0.268 nan 8.280 nan 0.000 0.555 82 G N -0.702 108.185 108.800 0.144 0.000 2.683 82 G HA2 -0.069 3.893 3.960 0.003 0.000 0.213 82 G HA3 -0.069 3.893 3.960 0.003 0.000 0.213 82 G C 1.302 176.231 174.900 0.047 0.000 1.142 82 G CA 0.115 45.272 45.100 0.093 0.000 0.793 82 G HN 0.346 nan 8.290 nan 0.000 0.534 83 Q N -0.344 119.474 119.800 0.030 0.000 2.376 83 Q HA 0.173 4.514 4.340 0.003 0.000 0.206 83 Q C 2.422 178.444 176.000 0.036 0.000 0.921 83 Q CA -0.038 55.774 55.803 0.016 0.000 0.911 83 Q CB 0.267 29.000 28.738 -0.009 0.000 1.032 83 Q HN 0.323 nan 8.270 nan 0.000 0.510 84 R N 0.177 120.714 120.500 0.060 0.000 2.200 84 R HA -0.015 4.326 4.340 0.003 0.000 0.208 84 R C 2.066 178.430 176.300 0.105 0.000 1.033 84 R CA 0.332 56.480 56.100 0.079 0.000 1.000 84 R CB -0.033 30.327 30.300 0.099 0.000 0.906 84 R HN 0.131 nan 8.270 nan 0.000 0.462 85 L N 1.220 122.514 121.223 0.117 0.000 2.005 85 L HA -0.085 4.257 4.340 0.003 0.000 0.207 85 L C 1.901 178.844 176.870 0.121 0.000 1.072 85 L CA 1.693 56.613 54.840 0.133 0.000 0.744 85 L CB -0.325 41.803 42.059 0.115 0.000 0.895 85 L HN 0.022 nan 8.230 nan 0.000 0.433 86 I N -0.472 120.137 120.570 0.065 0.000 2.163 86 I HA -0.335 3.837 4.170 0.003 0.000 0.243 86 I C 2.675 178.853 176.117 0.102 0.000 1.085 86 I CA 1.806 63.142 61.300 0.060 0.000 1.347 86 I CB -0.604 37.400 38.000 0.006 0.000 1.044 86 I HN 0.507 nan 8.210 nan 0.000 0.408 87 Q N 0.980 120.825 119.800 0.075 0.000 2.061 87 Q HA -0.267 4.075 4.340 0.003 0.000 0.204 87 Q C 2.303 178.351 176.000 0.079 0.000 0.984 87 Q CA 2.031 57.873 55.803 0.065 0.000 0.846 87 Q CB -0.116 28.652 28.738 0.049 0.000 0.902 87 Q HN 0.444 nan 8.270 nan 0.000 0.421 88 L N -0.118 121.164 121.223 0.099 0.000 1.973 88 L HA -0.178 4.164 4.340 0.003 0.000 0.208 88 L C 2.231 179.164 176.870 0.106 0.000 1.073 88 L CA 2.218 57.116 54.840 0.097 0.000 0.746 88 L CB -1.320 40.808 42.059 0.115 0.000 0.891 88 L HN 0.388 nan 8.230 nan 0.000 0.433 89 Y N 0.820 121.137 120.300 0.027 0.000 2.096 89 Y HA -0.403 4.148 4.550 0.003 0.000 0.276 89 Y C 2.269 178.171 175.900 0.004 0.000 1.209 89 Y CA 2.467 60.576 58.100 0.014 0.000 1.137 89 Y CB -0.562 37.895 38.460 -0.004 0.000 0.956 89 Y HN 0.418 nan 8.280 nan 0.000 0.506 90 D N -0.294 120.181 120.400 0.125 0.000 2.144 90 D HA -0.161 4.481 4.640 0.003 0.000 0.199 90 D C 2.136 178.415 176.300 -0.034 0.000 0.984 90 D CA 1.255 55.275 54.000 0.034 0.000 0.834 90 D CB -0.526 40.323 40.800 0.082 0.000 0.955 90 D HN 0.413 nan 8.370 nan 0.000 0.465 91 L N 0.482 121.700 121.223 -0.008 0.000 1.994 91 L HA -0.114 4.227 4.340 0.003 0.000 0.208 91 L C 2.119 178.962 176.870 -0.044 0.000 1.071 91 L CA 1.457 56.292 54.840 -0.009 0.000 0.745 91 L CB -0.519 41.549 42.059 0.015 0.000 0.892 91 L HN 0.030 nan 8.230 nan 0.000 0.431 92 L N -0.708 120.465 121.223 -0.082 0.000 2.191 92 L HA -0.191 4.150 4.340 0.003 0.000 0.212 92 L C 2.609 179.369 176.870 -0.183 0.000 1.103 92 L CA 1.017 55.785 54.840 -0.120 0.000 0.769 92 L CB -0.938 41.032 42.059 -0.150 0.000 0.908 92 L HN 0.400 nan 8.230 nan 0.000 0.438 93 A N -0.634 122.036 122.820 -0.250 0.000 1.898 93 A HA -0.194 4.128 4.320 0.003 0.000 0.216 93 A C 2.266 179.780 177.584 -0.118 0.000 1.181 93 A CA 1.176 53.070 52.037 -0.239 0.000 0.620 93 A CB -0.315 18.541 19.000 -0.239 0.000 0.819 93 A HN 0.421 nan 8.150 nan 0.000 0.442 94 Q N -0.373 119.384 119.800 -0.072 0.000 1.993 94 Q HA -0.159 4.182 4.340 0.003 0.000 0.202 94 Q C 2.096 178.083 176.000 -0.021 0.000 0.984 94 Q CA 1.487 57.273 55.803 -0.028 0.000 0.837 94 Q CB -0.411 28.325 28.738 -0.003 0.000 0.902 94 Q HN 0.608 nan 8.270 nan 0.000 0.423 95 I N 1.156 121.717 120.570 -0.016 0.000 2.148 95 I HA -0.355 3.817 4.170 0.003 0.000 0.229 95 I C 2.310 178.381 176.117 -0.076 0.000 0.993 95 I CA 1.788 63.089 61.300 0.001 0.000 1.295 95 I CB -1.664 36.342 38.000 0.011 0.000 1.004 95 I HN 0.255 nan 8.210 nan 0.000 0.386 96 Q N 0.101 119.834 119.800 -0.110 0.000 2.217 96 Q HA -0.276 4.066 4.340 0.003 0.000 0.209 96 Q C 2.128 178.081 176.000 -0.080 0.000 0.988 96 Q CA 2.035 57.757 55.803 -0.136 0.000 0.878 96 Q CB -0.478 28.184 28.738 -0.126 0.000 0.909 96 Q HN 0.492 nan 8.270 nan 0.000 0.424 97 Q N 0.454 120.223 119.800 -0.052 0.000 2.002 97 Q HA -0.199 4.143 4.340 0.003 0.000 0.204 97 Q C 1.795 177.822 176.000 0.045 0.000 0.988 97 Q CA 1.921 57.729 55.803 0.008 0.000 0.843 97 Q CB -0.227 28.510 28.738 -0.003 0.000 0.908 97 Q HN 0.145 nan 8.270 nan 0.000 0.420 98 K N -0.059 120.345 120.400 0.008 0.000 1.985 98 K HA -0.018 4.303 4.320 0.003 0.000 0.210 98 K C 1.872 178.429 176.600 -0.071 0.000 1.047 98 K CA 1.749 58.054 56.287 0.029 0.000 0.932 98 K CB -0.998 31.564 32.500 0.103 0.000 0.716 98 K HN 0.248 nan 8.250 nan 0.000 0.439 99 A N -0.273 122.332 122.820 -0.358 0.000 1.997 99 A HA -0.186 4.135 4.320 0.003 0.000 0.221 99 A C 2.234 179.605 177.584 -0.356 0.000 1.172 99 A CA 1.885 53.355 52.037 -0.946 0.000 0.645 99 A CB -0.839 17.390 19.000 -1.285 0.000 0.813 99 A HN 0.504 nan 8.150 nan 0.000 0.454 100 F N 0.584 120.377 119.950 -0.263 0.000 2.179 100 F HA 0.006 4.535 4.527 0.003 0.000 0.292 100 F C 1.720 177.469 175.800 -0.085 0.000 1.089 100 F CA 1.542 59.452 58.000 -0.151 0.000 1.295 100 F CB -0.276 38.654 39.000 -0.117 0.000 1.041 100 F HN 0.209 nan 8.300 nan 0.000 0.487 101 D N 0.449 120.838 120.400 -0.019 0.000 2.133 101 D HA -0.150 4.492 4.640 0.003 0.000 0.192 101 D C 0.787 176.976 176.300 -0.185 0.000 1.001 101 D CA 1.325 55.269 54.000 -0.092 0.000 0.844 101 D CB -0.389 40.427 40.800 0.028 0.000 0.944 101 D HN 0.050 nan 8.370 nan 0.000 0.447 102 V N 0.162 120.011 119.914 -0.109 0.000 3.036 102 V HA 0.147 4.269 4.120 0.003 0.000 0.308 102 V C 0.864 176.879 176.094 -0.132 0.000 1.070 102 V CA -0.562 61.701 62.300 -0.061 0.000 1.056 102 V CB 1.616 33.486 31.823 0.079 0.000 1.084 102 V HN 0.143 nan 8.190 nan 0.000 0.471 103 L N 2.063 123.234 121.223 -0.086 0.000 4.560 103 L HA -0.204 4.138 4.340 0.003 0.000 0.415 103 L C 1.178 177.932 176.870 -0.192 0.000 1.123 103 L CA 1.671 56.454 54.840 -0.096 0.000 0.991 103 L CB -1.636 40.386 42.059 -0.061 0.000 2.127 103 L HN 1.036 nan 8.230 nan 0.000 0.765 104 S N -4.624 110.910 115.700 -0.277 0.000 2.700 104 S HA 0.133 4.605 4.470 0.003 0.000 0.272 104 S C 1.052 175.511 174.600 -0.236 0.000 1.052 104 S CA 0.079 58.078 58.200 -0.335 0.000 1.317 104 S CB 0.295 63.045 63.200 -0.751 0.000 1.212 104 S HN 0.377 nan 8.310 nan 0.000 0.675 105 D N 2.071 122.360 120.400 -0.185 0.000 2.049 105 D HA -0.043 4.598 4.640 0.003 0.000 0.233 105 D C -0.079 176.176 176.300 -0.075 0.000 0.994 105 D CA 1.010 54.940 54.000 -0.116 0.000 0.925 105 D CB -0.240 40.507 40.800 -0.089 0.000 1.146 105 D HN 0.290 nan 8.370 nan 0.000 0.472 106 D N 0.304 120.669 120.400 -0.057 0.000 2.383 106 D HA 0.038 4.680 4.640 0.003 0.000 0.248 106 D C -0.238 176.039 176.300 -0.039 0.000 1.170 106 D CA -0.220 53.756 54.000 -0.040 0.000 0.977 106 D CB 0.689 41.470 40.800 -0.030 0.000 1.120 106 D HN 0.192 nan 8.370 nan 0.000 0.481 107 D N 0.674 121.056 120.400 -0.029 0.000 2.813 107 D HA 0.103 4.745 4.640 0.003 0.000 0.248 107 D C 0.222 176.507 176.300 -0.026 0.000 1.254 107 D CA 0.087 54.072 54.000 -0.026 0.000 0.921 107 D CB -0.526 40.262 40.800 -0.019 0.000 1.118 107 D HN 0.244 nan 8.370 nan 0.000 0.450 108 A N 0.390 123.192 122.820 -0.030 0.000 2.520 108 A HA 0.142 4.464 4.320 0.003 0.000 0.235 108 A C 1.610 179.176 177.584 -0.029 0.000 1.065 108 A CA -0.318 51.703 52.037 -0.027 0.000 0.764 108 A CB 0.336 19.320 19.000 -0.026 0.000 1.002 108 A HN 0.342 nan 8.150 nan 0.000 0.502 109 L N 1.793 122.997 121.223 -0.032 0.000 1.921 109 L HA 0.007 4.349 4.340 0.003 0.000 0.219 109 L C -0.653 176.191 176.870 -0.044 0.000 1.081 109 L CA 0.269 55.085 54.840 -0.040 0.000 0.771 109 L CB -2.768 39.260 42.059 -0.052 0.000 0.888 109 L HN 0.458 nan 8.230 nan 0.000 0.433 110 P HA -0.282 nan 4.420 nan 0.000 0.298 110 P C 0.622 177.903 177.300 -0.033 0.000 1.953 110 P CA 1.735 64.804 63.100 -0.052 0.000 1.751 110 P CB -0.142 31.539 31.700 -0.032 0.000 0.261 111 L N -5.668 115.546 121.223 -0.016 0.000 5.044 111 L HA -0.332 4.009 4.340 0.003 0.000 0.412 111 L C 1.279 178.145 176.870 -0.006 0.000 0.971 111 L CA 1.369 56.206 54.840 -0.006 0.000 1.411 111 L CB -2.350 39.703 42.059 -0.010 0.000 1.884 111 L HN 0.454 nan 8.230 nan 0.000 0.631 112 N N -0.805 117.884 118.700 -0.018 0.000 2.652 112 N HA 0.080 4.822 4.740 0.003 0.000 0.226 112 N C 0.714 176.217 175.510 -0.012 0.000 1.023 112 N CA 0.522 53.561 53.050 -0.019 0.000 1.126 112 N CB -0.166 38.299 38.487 -0.036 0.000 1.476 112 N HN 0.121 nan 8.380 nan 0.000 0.537 113 S N 0.198 115.879 115.700 -0.031 0.000 2.448 113 S HA 0.212 4.684 4.470 0.003 0.000 0.279 113 S C 0.874 175.488 174.600 0.023 0.000 1.195 113 S CA -0.675 57.519 58.200 -0.011 0.000 1.051 113 S CB -0.023 63.147 63.200 -0.052 0.000 0.948 113 S HN 0.408 nan 8.310 nan 0.000 0.493 114 L N 6.686 127.937 121.223 0.047 0.000 2.127 114 L HA -0.018 4.324 4.340 0.003 0.000 0.211 114 L C 1.779 178.703 176.870 0.091 0.000 1.089 114 L CA 1.721 56.605 54.840 0.072 0.000 0.757 114 L CB -0.747 41.355 42.059 0.070 0.000 0.899 114 L HN 0.792 nan 8.230 nan 0.000 0.434 115 L N -0.142 121.140 121.223 0.099 0.000 1.961 115 L HA -0.095 4.247 4.340 0.003 0.000 0.210 115 L C 2.550 179.544 176.870 0.207 0.000 1.072 115 L CA 2.266 57.194 54.840 0.147 0.000 0.749 115 L CB -1.186 40.991 42.059 0.195 0.000 0.889 115 L HN 0.233 nan 8.230 nan 0.000 0.432 116 A N -0.455 122.481 122.820 0.194 0.000 1.908 116 A HA -0.147 4.175 4.320 0.003 0.000 0.218 116 A C 2.344 179.982 177.584 0.090 0.000 1.181 116 A CA 2.078 54.182 52.037 0.112 0.000 0.627 116 A CB -1.308 17.437 19.000 -0.426 0.000 0.818 116 A HN 0.631 nan 8.150 nan 0.000 0.445 117 A N -1.246 121.612 122.820 0.062 0.000 2.167 117 A HA 0.221 4.543 4.320 0.003 0.000 0.214 117 A C 1.884 179.581 177.584 0.189 0.000 1.151 117 A CA 1.038 53.136 52.037 0.101 0.000 0.735 117 A CB -0.375 18.673 19.000 0.080 0.000 0.802 117 A HN 0.577 nan 8.150 nan 0.000 0.467 118 I N -0.181 120.469 120.570 0.133 0.000 3.883 118 I HA -0.036 4.136 4.170 0.003 0.000 0.326 118 I C 1.906 177.849 176.117 -0.290 0.000 1.283 118 I CA 1.069 62.408 61.300 0.065 0.000 1.161 118 I CB 0.221 38.272 38.000 0.085 0.000 1.012 118 I HN 0.407 nan 8.210 nan 0.000 0.421 119 S N -0.451 115.178 115.700 -0.118 0.000 2.497 119 S HA 0.120 4.592 4.470 0.003 0.000 0.218 119 S C 1.952 176.477 174.600 -0.125 0.000 1.023 119 S CA -0.447 57.666 58.200 -0.145 0.000 0.913 119 S CB -0.097 63.104 63.200 0.002 0.000 0.800 119 S HN 0.281 nan 8.310 nan 0.000 0.505 120 R N 1.428 121.916 120.500 -0.019 0.000 2.091 120 R HA -0.024 4.318 4.340 0.003 0.000 0.238 120 R C 1.977 178.316 176.300 0.065 0.000 1.136 120 R CA 1.814 57.942 56.100 0.048 0.000 0.959 120 R CB -0.953 29.412 30.300 0.108 0.000 0.856 120 R HN 0.787 nan 8.270 nan 0.000 0.437 121 F N -0.068 119.887 119.950 0.008 0.000 2.678 121 F HA 0.271 4.800 4.527 0.003 0.000 0.291 121 F C 1.182 176.986 175.800 0.006 0.000 1.123 121 F CA -0.476 57.526 58.000 0.003 0.000 1.395 121 F CB -0.411 38.592 39.000 0.005 0.000 1.121 121 F HN -0.161 nan 8.300 nan 0.000 0.592 122 S N 1.882 117.074 115.700 -0.847 0.000 2.632 122 S HA 0.413 4.885 4.470 0.003 0.000 0.267 122 S C 0.236 174.688 174.600 -0.246 0.000 1.193 122 S CA -0.842 57.010 58.200 -0.580 0.000 1.003 122 S CB 0.070 62.847 63.200 -0.705 0.000 1.073 122 S HN 0.308 nan 8.310 nan 0.000 0.553 123 L N 1.261 122.379 121.223 -0.174 0.000 2.605 123 L HA 0.013 4.355 4.340 0.003 0.000 0.296 123 L C 0.473 177.280 176.870 -0.105 0.000 1.255 123 L CA 0.277 55.053 54.840 -0.107 0.000 0.879 123 L CB -0.356 41.650 42.059 -0.088 0.000 1.124 123 L HN 0.614 nan 8.230 nan 0.000 0.507 124 Q N 1.629 121.381 119.800 -0.080 0.000 2.377 124 Q HA 0.512 4.854 4.340 0.003 0.000 0.271 124 Q C -0.153 175.798 176.000 -0.082 0.000 1.077 124 Q CA -0.568 55.186 55.803 -0.080 0.000 0.820 124 Q CB 2.410 31.109 28.738 -0.065 0.000 1.347 124 Q HN 0.772 nan 8.270 nan 0.000 0.444 125 T N -2.837 111.658 114.554 -0.099 0.000 2.949 125 T HA 0.369 4.721 4.350 0.003 0.000 0.287 125 T C 0.961 175.587 174.700 -0.122 0.000 1.034 125 T CA -0.313 61.724 62.100 -0.106 0.000 1.018 125 T CB 1.083 69.880 68.868 -0.119 0.000 1.135 125 T HN 0.508 nan 8.240 nan 0.000 0.532 126 S N -0.288 115.335 115.700 -0.128 0.000 2.603 126 S HA 0.326 4.797 4.470 0.003 0.000 0.220 126 S C 1.103 175.578 174.600 -0.209 0.000 0.967 126 S CA -0.254 57.858 58.200 -0.146 0.000 0.920 126 S CB -0.773 62.351 63.200 -0.126 0.000 0.773 126 S HN 1.137 nan 8.310 nan 0.000 0.529 127 A N 2.358 125.029 122.820 -0.248 0.000 2.522 127 A HA 0.372 4.694 4.320 0.003 0.000 0.256 127 A C 1.280 178.669 177.584 -0.325 0.000 1.086 127 A CA -0.535 51.293 52.037 -0.347 0.000 0.763 127 A CB 0.204 18.987 19.000 -0.362 0.000 1.024 127 A HN 0.305 nan 8.150 nan 0.000 0.502 128 R N 1.547 121.840 120.500 -0.344 0.000 2.276 128 R HA 0.018 4.359 4.340 0.003 0.000 0.203 128 R C -0.536 175.550 176.300 -0.356 0.000 1.017 128 R CA 0.474 56.401 56.100 -0.287 0.000 1.010 128 R CB -0.133 30.024 30.300 -0.239 0.000 0.900 128 R HN 0.702 nan 8.270 nan 0.000 0.469 129 N N 1.845 120.234 118.700 -0.518 0.000 2.524 129 N HA 0.177 4.918 4.740 0.003 0.000 0.261 129 N C -0.892 174.018 175.510 -0.999 0.000 0.998 129 N CA -0.140 52.412 53.050 -0.830 0.000 0.915 129 N CB 1.848 39.744 38.487 -0.984 0.000 1.187 129 N HN 0.020 nan 8.380 nan 0.000 0.507 130 Q N 1.612 120.863 119.800 -0.914 0.000 2.310 130 Q HA 0.459 4.801 4.340 0.003 0.000 0.270 130 Q C -0.961 174.691 176.000 -0.579 0.000 1.025 130 Q CA -0.660 54.739 55.803 -0.673 0.000 0.772 130 Q CB 2.363 30.866 28.738 -0.391 0.000 1.253 130 Q HN 0.419 nan 8.270 nan 0.000 0.450 131 W N 2.284 123.491 121.300 -0.154 0.000 2.936 131 W HA 0.471 5.132 4.660 0.002 0.000 0.338 131 W C -0.952 175.471 176.519 -0.160 0.000 1.121 131 W CA -1.054 56.257 57.345 -0.056 0.000 1.209 131 W CB 1.011 30.478 29.460 0.011 0.000 1.420 131 W HN 0.505 nan 8.180 nan 0.000 0.516 132 F N 1.163 121.260 119.950 0.245 0.000 2.421 132 F HA 0.703 5.232 4.527 0.003 0.000 0.337 132 F C 0.923 176.797 175.800 0.123 0.000 1.105 132 F CA -0.129 57.955 58.000 0.140 0.000 1.049 132 F CB 1.470 40.526 39.000 0.092 0.000 1.139 132 F HN 0.317 nan 8.300 nan 0.000 0.479 133 G N 0.488 109.438 108.800 0.249 0.000 3.085 133 G HA2 0.692 4.653 3.960 0.003 0.000 0.264 133 G HA3 0.692 4.653 3.960 0.003 0.000 0.264 133 G C -1.481 173.497 174.900 0.131 0.000 1.206 133 G CA -0.716 44.482 45.100 0.164 0.000 0.809 133 G HN 0.483 nan 8.290 nan 0.000 0.592 134 T N 0.862 115.471 114.554 0.092 0.000 3.105 134 T HA 0.342 4.694 4.350 0.003 0.000 0.321 134 T C -0.643 174.092 174.700 0.057 0.000 1.135 134 T CA -0.426 61.718 62.100 0.073 0.000 1.053 134 T CB 1.569 70.474 68.868 0.062 0.000 1.133 134 T HN 0.414 nan 8.240 nan 0.000 0.463 135 I N 3.989 124.589 120.570 0.050 0.000 2.581 135 I HA 0.104 4.275 4.170 0.003 0.000 0.285 135 I C 1.902 178.039 176.117 0.032 0.000 1.129 135 I CA 0.486 61.810 61.300 0.039 0.000 1.397 135 I CB 0.441 38.461 38.000 0.033 0.000 1.399 135 I HN 0.934 nan 8.210 nan 0.000 0.537 136 T N 2.231 116.801 114.554 0.027 0.000 3.040 136 T HA 0.583 4.935 4.350 0.003 0.000 0.250 136 T C 0.432 175.141 174.700 0.015 0.000 1.058 136 T CA 0.226 62.339 62.100 0.022 0.000 0.988 136 T CB 0.450 69.330 68.868 0.020 0.000 0.993 136 T HN 0.756 nan 8.240 nan 0.000 0.519 137 A N 1.276 124.102 122.820 0.010 0.000 2.549 137 A HA 0.750 5.071 4.320 0.003 0.000 0.291 137 A C -1.486 176.085 177.584 -0.022 0.000 1.034 137 A CA -1.320 50.715 52.037 -0.004 0.000 0.655 137 A CB 0.976 19.974 19.000 -0.004 0.000 1.299 137 A HN 0.787 nan 8.150 nan 0.000 0.427 138 R N 0.047 120.509 120.500 -0.064 0.000 2.725 138 R HA 0.566 4.908 4.340 0.003 0.000 0.254 138 R C -1.463 174.678 176.300 -0.264 0.000 1.076 138 R CA -0.179 55.846 56.100 -0.125 0.000 0.940 138 R CB 0.811 31.032 30.300 -0.132 0.000 1.260 138 R HN 0.783 nan 8.270 nan 0.000 0.466 139 D N 0.380 120.632 120.400 -0.247 0.000 2.530 139 D HA 0.292 4.934 4.640 0.003 0.000 0.282 139 D C 0.042 176.006 176.300 -0.561 0.000 1.204 139 D CA -0.416 53.410 54.000 -0.290 0.000 1.093 139 D CB 0.446 41.196 40.800 -0.083 0.000 1.154 139 D HN 0.678 nan 8.370 nan 0.000 0.593 140 H N -1.309 117.779 119.070 0.029 0.000 3.038 140 H HA 0.211 4.769 4.556 0.003 0.000 0.238 140 H C -0.778 174.563 175.328 0.023 0.000 1.246 140 H CA -0.475 55.587 56.048 0.024 0.000 0.966 140 H CB -0.101 29.671 29.762 0.017 0.000 2.394 140 H HN 0.315 nan 8.280 nan 0.000 0.633 141 D N 1.091 121.547 120.400 0.094 0.000 2.390 141 D HA -0.057 4.584 4.640 0.003 0.000 0.236 141 D C 1.074 177.416 176.300 0.070 0.000 1.189 141 D CA 0.313 54.356 54.000 0.072 0.000 0.887 141 D CB 1.485 42.321 40.800 0.059 0.000 1.198 141 D HN 0.261 nan 8.370 nan 0.000 0.444 142 D N 0.326 120.756 120.400 0.051 0.000 2.317 142 D HA -0.054 4.587 4.640 0.003 0.000 0.211 142 D C 1.545 177.864 176.300 0.031 0.000 0.966 142 D CA 0.580 54.604 54.000 0.040 0.000 0.876 142 D CB 0.573 41.390 40.800 0.029 0.000 0.927 142 D HN 0.104 nan 8.370 nan 0.000 0.519 143 V N -0.412 119.521 119.914 0.031 0.000 2.870 143 V HA 0.064 4.186 4.120 0.003 0.000 0.232 143 V C 0.643 176.749 176.094 0.020 0.000 1.161 143 V CA 0.095 62.408 62.300 0.022 0.000 1.204 143 V CB 0.465 32.299 31.823 0.019 0.000 1.003 143 V HN -0.014 nan 8.190 nan 0.000 0.499 144 Q N 0.672 120.491 119.800 0.032 0.000 2.340 144 Q HA 0.482 4.824 4.340 0.003 0.000 0.268 144 Q C -1.311 174.728 176.000 0.065 0.000 1.031 144 Q CA -0.366 55.453 55.803 0.026 0.000 0.804 144 Q CB 1.974 30.730 28.738 0.031 0.000 1.286 144 Q HN 0.515 nan 8.270 nan 0.000 0.448 145 Q N 1.556 121.367 119.800 0.018 0.000 2.297 145 Q HA 0.455 4.797 4.340 0.003 0.000 0.268 145 Q C -1.411 174.576 176.000 -0.022 0.000 1.045 145 Q CA -0.874 54.961 55.803 0.053 0.000 0.861 145 Q CB 1.882 30.624 28.738 0.006 0.000 1.344 145 Q HN 0.576 nan 8.270 nan 0.000 0.452 146 H N -0.464 118.581 119.070 -0.043 0.000 2.538 146 H HA 0.534 5.091 4.556 0.002 0.000 0.353 146 H C -0.982 174.320 175.328 -0.044 0.000 1.109 146 H CA -0.681 55.347 56.048 -0.034 0.000 1.192 146 H CB 1.668 31.412 29.762 -0.030 0.000 1.555 146 H HN 0.408 nan 8.280 nan 0.000 0.518 147 V N -0.244 119.699 119.914 0.047 0.000 2.914 147 V HA 0.581 4.703 4.120 0.003 0.000 0.314 147 V C -0.562 175.557 176.094 0.042 0.000 1.084 147 V CA -0.951 61.363 62.300 0.024 0.000 0.963 147 V CB 2.515 34.339 31.823 0.002 0.000 1.025 147 V HN 0.612 nan 8.190 nan 0.000 0.432 148 D N 1.894 122.314 120.400 0.032 0.000 2.192 148 D HA 0.655 5.297 4.640 0.003 0.000 0.246 148 D C -0.742 175.582 176.300 0.039 0.000 1.042 148 D CA -0.072 53.950 54.000 0.036 0.000 0.847 148 D CB 2.268 43.082 40.800 0.023 0.000 1.186 148 D HN 0.548 nan 8.370 nan 0.000 0.461 149 V N 2.495 122.439 119.914 0.051 0.000 2.495 149 V HA 0.267 4.388 4.120 0.003 0.000 0.298 149 V C -0.408 175.717 176.094 0.051 0.000 1.031 149 V CA -0.909 61.427 62.300 0.060 0.000 0.871 149 V CB 1.958 33.833 31.823 0.088 0.000 0.988 149 V HN 0.305 nan 8.190 nan 0.000 0.432 150 L N 6.259 127.510 121.223 0.047 0.000 2.277 150 L HA 0.524 4.866 4.340 0.003 0.000 0.284 150 L C -0.124 176.774 176.870 0.046 0.000 1.028 150 L CA 0.140 55.000 54.840 0.034 0.000 0.835 150 L CB 0.555 42.630 42.059 0.027 0.000 1.215 150 L HN 0.529 nan 8.230 nan 0.000 0.425 151 L N 3.981 125.223 121.223 0.032 0.000 2.489 151 L HA 0.021 4.362 4.340 0.003 0.000 0.285 151 L C 1.799 178.701 176.870 0.054 0.000 1.259 151 L CA 0.380 55.247 54.840 0.046 0.000 0.828 151 L CB 0.252 42.287 42.059 -0.039 0.000 1.094 151 L HN 0.835 nan 8.230 nan 0.000 0.524 152 A N 1.044 123.922 122.820 0.097 0.000 2.234 152 A HA -0.171 4.151 4.320 0.003 0.000 0.216 152 A C 1.541 179.147 177.584 0.036 0.000 1.167 152 A CA 1.489 53.575 52.037 0.080 0.000 0.698 152 A CB -0.668 18.400 19.000 0.113 0.000 0.779 152 A HN 0.912 nan 8.150 nan 0.000 0.475 153 D N -1.452 118.955 120.400 0.013 0.000 2.340 153 D HA 0.143 4.785 4.640 0.003 0.000 0.220 153 D C 1.229 177.524 176.300 -0.008 0.000 1.039 153 D CA 0.760 54.756 54.000 -0.007 0.000 0.866 153 D CB -0.869 39.909 40.800 -0.037 0.000 0.913 153 D HN 0.574 nan 8.370 nan 0.000 0.523 154 G N 1.298 110.099 108.800 0.001 0.000 2.244 154 G HA2 -0.412 3.550 3.960 0.003 0.000 0.274 154 G HA3 -0.412 3.550 3.960 0.003 0.000 0.274 154 G C 1.009 175.905 174.900 -0.007 0.000 1.002 154 G CA 1.248 46.349 45.100 0.001 0.000 0.740 154 G HN 0.532 nan 8.290 nan 0.000 0.516 155 K N -1.576 118.813 120.400 -0.018 0.000 2.493 155 K HA 0.190 4.512 4.320 0.003 0.000 0.201 155 K C 0.701 177.282 176.600 -0.032 0.000 1.355 155 K CA 0.843 57.117 56.287 -0.023 0.000 0.953 155 K CB 0.717 33.202 32.500 -0.025 0.000 1.316 155 K HN 0.244 nan 8.250 nan 0.000 0.522 156 T N 2.208 116.733 114.554 -0.049 0.000 2.799 156 T HA 0.413 4.765 4.350 0.003 0.000 0.286 156 T C -0.581 174.094 174.700 -0.041 0.000 0.973 156 T CA -0.510 61.551 62.100 -0.063 0.000 1.035 156 T CB 1.292 70.085 68.868 -0.124 0.000 0.932 156 T HN 0.091 nan 8.240 nan 0.000 0.469 157 R N 2.218 122.701 120.500 -0.028 0.000 2.740 157 R HA 0.770 5.112 4.340 0.003 0.000 0.282 157 R C -0.970 175.333 176.300 0.004 0.000 0.969 157 R CA -0.939 55.158 56.100 -0.005 0.000 0.918 157 R CB 1.762 32.060 30.300 -0.004 0.000 1.175 157 R HN 0.449 nan 8.270 nan 0.000 0.464 158 L N 1.061 122.305 121.223 0.036 0.000 2.371 158 L HA 0.550 4.891 4.340 0.003 0.000 0.262 158 L C -0.604 176.299 176.870 0.055 0.000 1.006 158 L CA -1.017 53.858 54.840 0.059 0.000 0.818 158 L CB 2.401 44.559 42.059 0.164 0.000 1.354 158 L HN 0.455 nan 8.230 nan 0.000 0.415 159 K N 1.693 122.117 120.400 0.041 0.000 2.339 159 K HA 0.684 5.006 4.320 0.003 0.000 0.264 159 K C -1.564 175.090 176.600 0.089 0.000 0.986 159 K CA -0.432 55.894 56.287 0.065 0.000 0.866 159 K CB 1.608 34.139 32.500 0.053 0.000 1.103 159 K HN 0.385 nan 8.250 nan 0.000 0.441 160 V N 2.251 122.209 119.914 0.072 0.000 2.769 160 V HA 0.733 4.855 4.120 0.003 0.000 0.312 160 V C -0.680 175.323 176.094 -0.152 0.000 1.061 160 V CA -1.055 61.256 62.300 0.020 0.000 0.931 160 V CB 1.727 33.579 31.823 0.048 0.000 1.010 160 V HN 0.904 nan 8.190 nan 0.000 0.433 161 A N 4.979 127.636 122.820 -0.272 0.000 2.355 161 A HA 0.960 5.282 4.320 0.003 0.000 0.317 161 A C -0.838 176.584 177.584 -0.270 0.000 1.094 161 A CA -0.495 51.216 52.037 -0.543 0.000 0.764 161 A CB 1.268 19.789 19.000 -0.799 0.000 1.230 161 A HN 0.958 nan 8.150 nan 0.000 0.448 162 I N -0.689 119.749 120.570 -0.220 0.000 3.095 162 I HA 0.710 4.882 4.170 0.003 0.000 0.310 162 I C 0.084 176.149 176.117 -0.086 0.000 1.196 162 I CA -0.562 60.666 61.300 -0.119 0.000 0.985 162 I CB 1.003 38.958 38.000 -0.075 0.000 1.250 162 I HN 0.687 nan 8.210 nan 0.000 0.446 163 T N 0.157 114.679 114.554 -0.054 0.000 2.860 163 T HA 0.527 4.878 4.350 0.003 0.000 0.299 163 T C 1.245 175.937 174.700 -0.013 0.000 1.045 163 T CA 0.152 62.234 62.100 -0.030 0.000 1.071 163 T CB 1.066 69.921 68.868 -0.022 0.000 0.985 163 T HN 0.973 nan 8.240 nan 0.000 0.537 164 A N 0.824 123.647 122.820 0.004 0.000 1.873 164 A HA -0.089 4.233 4.320 0.003 0.000 0.215 164 A C 2.473 180.070 177.584 0.021 0.000 1.186 164 A CA 1.447 53.498 52.037 0.023 0.000 0.616 164 A CB -1.039 17.983 19.000 0.036 0.000 0.823 164 A HN 0.937 nan 8.150 nan 0.000 0.442 165 Q N -0.300 119.507 119.800 0.012 0.000 2.135 165 Q HA -0.148 4.194 4.340 0.003 0.000 0.204 165 Q C 2.424 178.429 176.000 0.008 0.000 0.981 165 Q CA 1.797 57.606 55.803 0.010 0.000 0.856 165 Q CB -0.192 28.549 28.738 0.005 0.000 0.902 165 Q HN 0.656 nan 8.270 nan 0.000 0.425 166 S N -0.129 115.571 115.700 0.001 0.000 2.357 166 S HA -0.074 4.397 4.470 0.003 0.000 0.221 166 S C 1.914 176.516 174.600 0.003 0.000 1.031 166 S CA 0.969 59.167 58.200 -0.003 0.000 0.982 166 S CB -0.424 62.768 63.200 -0.014 0.000 0.853 166 S HN 0.627 nan 8.310 nan 0.000 0.458 167 G N 1.320 110.123 108.800 0.005 0.000 2.442 167 G HA2 -0.095 3.867 3.960 0.003 0.000 0.219 167 G HA3 -0.095 3.867 3.960 0.003 0.000 0.219 167 G C 1.505 176.424 174.900 0.032 0.000 1.141 167 G CA 0.993 46.102 45.100 0.014 0.000 0.763 167 G HN 0.562 nan 8.290 nan 0.000 0.554 168 A N 1.528 124.370 122.820 0.036 0.000 1.897 168 A HA 0.004 4.326 4.320 0.003 0.000 0.215 168 A C 2.399 179.999 177.584 0.027 0.000 1.181 168 A CA 1.787 53.848 52.037 0.039 0.000 0.620 168 A CB -0.363 18.658 19.000 0.035 0.000 0.821 168 A HN 0.513 nan 8.150 nan 0.000 0.443 169 R N -0.314 120.197 120.500 0.019 0.000 2.090 169 R HA 0.134 4.475 4.340 0.003 0.000 0.228 169 R C 1.443 177.753 176.300 0.016 0.000 1.110 169 R CA 1.371 57.480 56.100 0.015 0.000 0.973 169 R CB -0.596 29.710 30.300 0.010 0.000 0.869 169 R HN 0.405 nan 8.270 nan 0.000 0.440 170 L N 1.213 122.445 121.223 0.015 0.000 2.610 170 L HA 0.194 4.536 4.340 0.003 0.000 0.232 170 L C 0.702 177.585 176.870 0.022 0.000 1.149 170 L CA 0.552 55.401 54.840 0.015 0.000 0.872 170 L CB -0.265 41.800 42.059 0.009 0.000 0.992 170 L HN 0.667 nan 8.230 nan 0.000 0.447 171 G N 1.200 110.016 108.800 0.026 0.000 2.338 171 G HA2 -0.288 3.674 3.960 0.003 0.000 0.296 171 G HA3 -0.288 3.674 3.960 0.003 0.000 0.296 171 G C 0.388 175.310 174.900 0.036 0.000 1.040 171 G CA -0.150 44.970 45.100 0.033 0.000 1.004 171 G HN 0.344 nan 8.290 nan 0.000 0.509 172 L N 0.409 121.652 121.223 0.034 0.000 3.053 172 L HA 0.129 4.471 4.340 0.003 0.000 0.244 172 L C 0.508 177.399 176.870 0.035 0.000 1.430 172 L CA -0.198 54.659 54.840 0.029 0.000 1.143 172 L CB -0.499 41.570 42.059 0.017 0.000 1.539 172 L HN 0.221 nan 8.230 nan 0.000 0.442 173 D N 0.650 121.077 120.400 0.044 0.000 2.354 173 D HA 0.019 4.661 4.640 0.003 0.000 0.247 173 D C 0.315 176.639 176.300 0.040 0.000 1.138 173 D CA -0.352 53.679 54.000 0.051 0.000 0.958 173 D CB 0.891 41.724 40.800 0.055 0.000 1.144 173 D HN 0.185 nan 8.370 nan 0.000 0.458 174 E N -0.296 119.928 120.200 0.040 0.000 2.729 174 E HA 0.115 4.467 4.350 0.003 0.000 0.246 174 E C 0.771 177.391 176.600 0.034 0.000 0.984 174 E CA 0.662 57.082 56.400 0.034 0.000 0.951 174 E CB -0.295 29.425 29.700 0.034 0.000 0.914 174 E HN 0.666 nan 8.360 nan 0.000 0.509 175 G N 3.807 112.628 108.800 0.035 0.000 2.176 175 G HA2 -0.284 3.678 3.960 0.003 0.000 0.232 175 G HA3 -0.284 3.678 3.960 0.003 0.000 0.232 175 G C 0.151 175.076 174.900 0.042 0.000 0.986 175 G CA 0.139 45.261 45.100 0.037 0.000 0.643 175 G HN 0.524 nan 8.290 nan 0.000 0.522 176 K N 2.028 122.454 120.400 0.043 0.000 2.378 176 K HA 0.432 4.754 4.320 0.003 0.000 0.288 176 K C 0.571 177.206 176.600 0.058 0.000 1.057 176 K CA -0.102 56.214 56.287 0.047 0.000 0.971 176 K CB 0.116 32.641 32.500 0.041 0.000 0.975 176 K HN 0.430 nan 8.250 nan 0.000 0.475 177 E N 2.603 122.845 120.200 0.070 0.000 2.376 177 E HA 0.117 4.468 4.350 0.003 0.000 0.266 177 E C -0.124 176.536 176.600 0.100 0.000 1.009 177 E CA -0.245 56.215 56.400 0.099 0.000 0.902 177 E CB 0.622 30.391 29.700 0.115 0.000 0.972 177 E HN 0.496 nan 8.360 nan 0.000 0.439 178 V N 0.982 120.959 119.914 0.104 0.000 3.119 178 V HA 0.677 4.799 4.120 0.003 0.000 0.311 178 V C -1.283 174.800 176.094 -0.018 0.000 1.259 178 V CA -1.188 61.142 62.300 0.050 0.000 1.067 178 V CB 1.756 33.599 31.823 0.033 0.000 1.123 178 V HN 0.427 nan 8.190 nan 0.000 0.463 179 L N 1.566 122.708 121.223 -0.136 0.000 2.441 179 L HA 0.651 4.992 4.340 0.003 0.000 0.270 179 L C -1.043 175.711 176.870 -0.194 0.000 0.973 179 L CA -0.471 54.153 54.840 -0.360 0.000 0.842 179 L CB 1.422 43.155 42.059 -0.544 0.000 1.239 179 L HN 0.617 nan 8.230 nan 0.000 0.406 180 I N 6.266 126.766 120.570 -0.116 0.000 2.396 180 I HA 0.235 4.407 4.170 0.003 0.000 0.289 180 I C -0.182 175.833 176.117 -0.169 0.000 1.056 180 I CA -0.182 61.105 61.300 -0.022 0.000 1.365 180 I CB 0.758 38.885 38.000 0.211 0.000 1.407 180 I HN 0.526 nan 8.210 nan 0.000 0.509 181 L N 7.459 128.608 121.223 -0.125 0.000 2.283 181 L HA 0.404 4.746 4.340 0.003 0.000 0.281 181 L C -0.483 176.320 176.870 -0.113 0.000 1.033 181 L CA -0.581 54.149 54.840 -0.182 0.000 0.848 181 L CB 1.289 43.281 42.059 -0.111 0.000 1.226 181 L HN 0.355 nan 8.230 nan 0.000 0.429 182 L N 4.589 125.607 121.223 -0.342 0.000 2.294 182 L HA 0.365 4.707 4.340 0.003 0.000 0.283 182 L C 0.086 176.531 176.870 -0.709 0.000 1.015 182 L CA -0.144 54.485 54.840 -0.352 0.000 0.831 182 L CB 1.114 42.871 42.059 -0.503 0.000 1.217 182 L HN 0.385 nan 8.230 nan 0.000 0.420 183 K N 3.441 122.978 120.400 -1.439 0.000 2.368 183 K HA 0.213 4.535 4.320 0.003 0.000 0.282 183 K C 1.152 177.102 176.600 -1.083 0.000 1.035 183 K CA 0.577 55.947 56.287 -1.528 0.000 0.973 183 K CB 1.480 32.502 32.500 -2.462 0.000 0.957 183 K HN 0.869 nan 8.250 nan 0.000 0.474 184 A N 6.761 129.192 122.820 -0.649 0.000 1.940 184 A HA -0.150 4.172 4.320 0.003 0.000 0.221 184 A C -0.863 176.520 177.584 -0.336 0.000 1.190 184 A CA 1.401 53.195 52.037 -0.405 0.000 0.647 184 A CB -1.211 17.620 19.000 -0.280 0.000 0.821 184 A HN 0.684 nan 8.150 nan 0.000 0.457 185 P HA -0.118 nan 4.420 nan 0.000 0.225 185 P C 0.555 177.886 177.300 0.051 0.000 1.148 185 P CA 0.870 63.876 63.100 -0.157 0.000 0.779 185 P CB -0.089 31.545 31.700 -0.110 0.000 0.780 186 W N -1.419 119.827 121.300 -0.090 0.000 3.256 186 W HA 0.200 4.861 4.660 0.002 0.000 0.269 186 W C -0.025 176.449 176.519 -0.075 0.000 1.310 186 W CA -0.202 57.104 57.345 -0.065 0.000 1.673 186 W CB -0.948 28.477 29.460 -0.058 0.000 1.115 186 W HN -0.276 nan 8.180 nan 0.000 0.686 187 V N 0.905 120.831 119.914 0.021 0.000 2.427 187 V HA 0.773 4.894 4.120 0.003 0.000 0.286 187 V C 0.667 176.648 176.094 -0.187 0.000 1.034 187 V CA -0.718 61.544 62.300 -0.064 0.000 0.893 187 V CB 0.915 32.682 31.823 -0.092 0.000 0.982 187 V HN -0.009 nan 8.190 nan 0.000 0.452 188 G N 4.460 112.956 108.800 -0.505 0.000 2.454 188 G HA2 0.739 4.701 3.960 0.003 0.000 0.329 188 G HA3 0.739 4.701 3.960 0.003 0.000 0.329 188 G C -1.089 173.561 174.900 -0.415 0.000 1.177 188 G CA -0.562 44.119 45.100 -0.700 0.000 0.951 188 G HN 0.426 nan 8.290 nan 0.000 0.485 189 I N 0.523 121.114 120.570 0.035 0.000 2.465 189 I HA 0.600 4.771 4.170 0.003 0.000 0.291 189 I C -0.068 176.251 176.117 0.337 0.000 1.014 189 I CA -0.549 60.878 61.300 0.212 0.000 1.093 189 I CB 1.473 39.534 38.000 0.101 0.000 1.267 189 I HN 0.500 nan 8.210 nan 0.000 0.431 190 T N 4.064 118.805 114.554 0.311 0.000 2.932 190 T HA 0.387 4.739 4.350 0.003 0.000 0.318 190 T C 0.015 174.765 174.700 0.083 0.000 1.265 190 T CA -0.196 62.005 62.100 0.167 0.000 1.036 190 T CB 1.614 70.523 68.868 0.068 0.000 1.209 190 T HN 0.569 nan 8.240 nan 0.000 0.484 191 Q N 1.161 120.987 119.800 0.045 0.000 2.378 191 Q HA 0.242 4.584 4.340 0.003 0.000 0.216 191 Q C -0.140 175.861 176.000 0.002 0.000 0.892 191 Q CA 0.116 55.935 55.803 0.026 0.000 0.931 191 Q CB 0.431 29.183 28.738 0.024 0.000 1.086 191 Q HN 0.602 nan 8.270 nan 0.000 0.528 192 D N 0.712 121.102 120.400 -0.015 0.000 2.524 192 D HA 0.055 4.697 4.640 0.003 0.000 0.222 192 D C 0.196 176.453 176.300 -0.073 0.000 1.142 192 D CA 0.007 53.985 54.000 -0.037 0.000 0.973 192 D CB 0.337 41.114 40.800 -0.037 0.000 1.025 192 D HN 0.058 nan 8.370 nan 0.000 0.519 193 E N 1.796 121.961 120.200 -0.058 0.000 2.279 193 E HA -0.341 4.011 4.350 0.003 0.000 0.205 193 E C 1.851 178.388 176.600 -0.105 0.000 1.028 193 E CA 1.196 57.551 56.400 -0.076 0.000 0.830 193 E CB 0.005 29.679 29.700 -0.043 0.000 0.736 193 E HN 0.646 nan 8.360 nan 0.000 0.478 194 A N 0.791 123.559 122.820 -0.087 0.000 1.917 194 A HA -0.224 4.098 4.320 0.003 0.000 0.219 194 A C 2.512 180.016 177.584 -0.133 0.000 1.182 194 A CA 1.769 53.754 52.037 -0.087 0.000 0.633 194 A CB -0.758 18.203 19.000 -0.064 0.000 0.819 194 A HN 0.154 nan 8.150 nan 0.000 0.448 195 V N -0.266 119.540 119.914 -0.180 0.000 2.261 195 V HA -0.253 3.869 4.120 0.003 0.000 0.246 195 V C 3.050 178.850 176.094 -0.490 0.000 1.047 195 V CA 2.063 64.187 62.300 -0.292 0.000 1.015 195 V CB -1.425 30.207 31.823 -0.318 0.000 0.642 195 V HN 0.631 nan 8.190 nan 0.000 0.446 196 A N 0.553 123.065 122.820 -0.514 0.000 1.972 196 A HA -0.288 4.034 4.320 0.003 0.000 0.219 196 A C 2.255 179.716 177.584 -0.204 0.000 1.169 196 A CA 1.964 53.718 52.037 -0.471 0.000 0.635 196 A CB -0.588 18.295 19.000 -0.195 0.000 0.810 196 A HN 0.780 nan 8.150 nan 0.000 0.446 197 Q N -0.715 118.994 119.800 -0.151 0.000 2.436 197 Q HA -0.046 4.296 4.340 0.003 0.000 0.209 197 Q C 0.743 176.696 176.000 -0.079 0.000 0.965 197 Q CA 1.150 56.899 55.803 -0.090 0.000 0.910 197 Q CB -0.253 28.442 28.738 -0.072 0.000 0.980 197 Q HN 0.561 nan 8.270 nan 0.000 0.491 198 N N 0.617 119.259 118.700 -0.096 0.000 2.422 198 N HA 0.125 4.867 4.740 0.003 0.000 0.181 198 N C 0.161 175.655 175.510 -0.026 0.000 1.080 198 N CA 0.694 53.709 53.050 -0.058 0.000 0.893 198 N CB 0.431 38.883 38.487 -0.059 0.000 0.973 198 N HN 0.367 nan 8.380 nan 0.000 0.456 199 A N 0.518 123.329 122.820 -0.015 0.000 2.242 199 A HA 0.299 4.620 4.320 0.003 0.000 0.304 199 A C 0.685 178.248 177.584 -0.034 0.000 1.100 199 A CA -0.390 51.666 52.037 0.032 0.000 0.860 199 A CB 0.734 19.831 19.000 0.161 0.000 1.168 199 A HN -0.063 nan 8.150 nan 0.000 0.503 200 D N -0.104 120.255 120.400 -0.069 0.000 2.213 200 D HA 0.014 4.655 4.640 0.003 0.000 0.205 200 D C -0.263 175.918 176.300 -0.200 0.000 0.961 200 D CA 1.129 55.066 54.000 -0.106 0.000 0.853 200 D CB 0.066 40.824 40.800 -0.069 0.000 0.967 200 D HN 0.474 nan 8.370 nan 0.000 0.496 201 N N 0.969 119.433 118.700 -0.392 0.000 2.258 201 N HA 0.320 5.062 4.740 0.003 0.000 0.299 201 N C -1.024 174.282 175.510 -0.339 0.000 1.047 201 N CA -0.405 52.337 53.050 -0.514 0.000 0.814 201 N CB 2.194 40.018 38.487 -1.105 0.000 1.413 201 N HN -0.145 nan 8.380 nan 0.000 0.478 202 Q N 1.033 120.758 119.800 -0.124 0.000 2.375 202 Q HA 0.602 4.944 4.340 0.003 0.000 0.271 202 Q C -0.821 175.215 176.000 0.060 0.000 1.074 202 Q CA -0.254 55.567 55.803 0.029 0.000 0.808 202 Q CB 2.699 31.449 28.738 0.021 0.000 1.327 202 Q HN 0.444 nan 8.270 nan 0.000 0.441 203 L N 3.243 124.545 121.223 0.132 0.000 2.442 203 L HA 0.482 4.823 4.340 0.003 0.000 0.261 203 L C -2.417 174.506 176.870 0.087 0.000 1.000 203 L CA -1.954 52.942 54.840 0.093 0.000 0.882 203 L CB 1.740 43.874 42.059 0.125 0.000 1.207 203 L HN 0.338 nan 8.230 nan 0.000 0.443 204 P HA 0.289 nan 4.420 nan 0.000 0.268 204 P C 0.125 177.454 177.300 0.048 0.000 1.208 204 P CA 0.058 63.187 63.100 0.049 0.000 0.777 204 P CB 1.018 32.733 31.700 0.026 0.000 0.875 205 G N 0.597 109.429 108.800 0.052 0.000 2.342 205 G HA2 0.524 4.485 3.960 0.003 0.000 0.297 205 G HA3 0.524 4.485 3.960 0.003 0.000 0.297 205 G C -1.851 173.078 174.900 0.049 0.000 1.313 205 G CA -0.739 44.391 45.100 0.049 0.000 0.830 205 G HN 0.476 nan 8.290 nan 0.000 0.506 206 I N -0.901 119.697 120.570 0.047 0.000 2.608 206 I HA 0.537 4.709 4.170 0.003 0.000 0.295 206 I C -0.152 175.994 176.117 0.048 0.000 1.049 206 I CA -1.215 60.110 61.300 0.043 0.000 1.063 206 I CB 2.333 40.355 38.000 0.035 0.000 1.248 206 I HN 0.354 nan 8.210 nan 0.000 0.424 207 I N 4.064 124.661 120.570 0.045 0.000 2.578 207 I HA -0.037 4.135 4.170 0.003 0.000 0.286 207 I C 1.433 177.581 176.117 0.052 0.000 1.126 207 I CA 0.321 61.648 61.300 0.045 0.000 1.380 207 I CB 0.981 38.999 38.000 0.030 0.000 1.408 207 I HN 0.863 nan 8.210 nan 0.000 0.532 208 S N 4.474 120.217 115.700 0.071 0.000 2.528 208 S HA 0.023 4.495 4.470 0.003 0.000 0.219 208 S C 0.289 174.982 174.600 0.155 0.000 0.985 208 S CA 0.144 58.396 58.200 0.087 0.000 0.914 208 S CB -0.038 63.207 63.200 0.075 0.000 0.776 208 S HN 0.794 nan 8.310 nan 0.000 0.526 209 H N -0.972 118.105 119.070 0.012 0.000 3.081 209 H HA 0.598 5.156 4.556 0.003 0.000 0.322 209 H C -2.087 173.244 175.328 0.006 0.000 1.266 209 H CA -0.725 55.328 56.048 0.007 0.000 1.279 209 H CB 0.955 30.718 29.762 0.003 0.000 1.954 209 H HN 0.206 nan 8.280 nan 0.000 0.530 210 I N 3.684 123.865 120.570 -0.650 0.000 2.571 210 I HA 0.198 4.370 4.170 0.003 0.000 0.286 210 I C -1.047 174.769 176.117 -0.502 0.000 1.134 210 I CA -0.356 60.701 61.300 -0.405 0.000 1.052 210 I CB 2.052 39.940 38.000 -0.188 0.000 1.237 210 I HN 0.575 nan 8.210 nan 0.000 0.435 211 E N 7.169 127.185 120.200 -0.307 0.000 2.141 211 E HA 0.438 4.790 4.350 0.003 0.000 0.259 211 E C -0.824 175.733 176.600 -0.070 0.000 0.883 211 E CA -0.654 55.655 56.400 -0.152 0.000 0.744 211 E CB 1.101 30.805 29.700 0.007 0.000 1.150 211 E HN 0.477 nan 8.360 nan 0.000 0.420 212 R N 2.342 122.805 120.500 -0.061 0.000 2.500 212 R HA 0.587 4.928 4.340 0.003 0.000 0.275 212 R C 0.319 176.606 176.300 -0.021 0.000 1.051 212 R CA -0.297 55.781 56.100 -0.036 0.000 1.088 212 R CB 1.664 31.944 30.300 -0.034 0.000 1.063 212 R HN 0.575 nan 8.270 nan 0.000 0.511 213 G N -0.317 108.474 108.800 -0.015 0.000 3.247 213 G HA2 0.435 4.396 3.960 0.003 0.000 0.199 213 G HA3 0.435 4.396 3.960 0.003 0.000 0.199 213 G C 0.253 175.148 174.900 -0.008 0.000 1.172 213 G CA 0.114 45.208 45.100 -0.010 0.000 0.844 213 G HN 0.545 nan 8.290 nan 0.000 0.619 214 A N -0.307 122.509 122.820 -0.006 0.000 1.824 214 A HA 0.120 4.441 4.320 0.003 0.000 0.215 214 A C 1.856 179.438 177.584 -0.004 0.000 1.209 214 A CA 2.523 54.557 52.037 -0.004 0.000 0.614 214 A CB -0.524 18.474 19.000 -0.004 0.000 0.852 214 A HN 0.488 nan 8.150 nan 0.000 0.447 215 E N -1.262 118.936 120.200 -0.004 0.000 2.541 215 E HA 0.169 4.521 4.350 0.003 0.000 0.219 215 E C -0.153 176.445 176.600 -0.004 0.000 0.922 215 E CA -0.053 56.346 56.400 -0.002 0.000 1.095 215 E CB 0.453 30.153 29.700 0.000 0.000 1.112 215 E HN 0.433 nan 8.360 nan 0.000 0.516 216 Q N -0.145 119.651 119.800 -0.008 0.000 2.306 216 Q HA 0.523 4.865 4.340 0.003 0.000 0.265 216 Q C -0.737 175.254 176.000 -0.016 0.000 1.022 216 Q CA -0.569 55.227 55.803 -0.012 0.000 0.853 216 Q CB 2.134 30.862 28.738 -0.016 0.000 1.327 216 Q HN 0.057 nan 8.270 nan 0.000 0.449 217 C N 0.811 120.100 119.300 -0.019 0.000 2.535 217 C HA 0.354 4.816 4.460 0.003 0.000 0.319 217 C C 0.043 175.017 174.990 -0.027 0.000 1.171 217 C CA -0.729 58.274 59.018 -0.024 0.000 1.394 217 C CB 1.552 29.277 27.740 -0.025 0.000 1.990 217 C HN 0.865 nan 8.230 nan 0.000 0.466 218 E N 2.085 122.271 120.200 -0.024 0.000 2.028 218 E HA 0.436 4.788 4.350 0.003 0.000 0.266 218 E C -0.936 175.661 176.600 -0.006 0.000 0.962 218 E CA -0.153 56.237 56.400 -0.016 0.000 0.784 218 E CB 0.588 30.287 29.700 -0.002 0.000 1.114 218 E HN 0.573 nan 8.360 nan 0.000 0.414 219 V N 6.583 126.489 119.914 -0.012 0.000 2.389 219 V HA 0.174 4.296 4.120 0.003 0.000 0.264 219 V C 0.241 176.351 176.094 0.026 0.000 1.049 219 V CA -0.394 61.905 62.300 -0.001 0.000 0.932 219 V CB 0.517 32.340 31.823 -0.001 0.000 1.011 219 V HN 0.651 nan 8.190 nan 0.000 0.475 220 L N 6.145 127.406 121.223 0.063 0.000 2.257 220 L HA 0.527 4.869 4.340 0.003 0.000 0.290 220 L C 0.028 176.943 176.870 0.075 0.000 1.044 220 L CA 0.080 54.965 54.840 0.074 0.000 0.810 220 L CB 1.168 43.290 42.059 0.105 0.000 1.193 220 L HN 0.608 nan 8.230 nan 0.000 0.425 221 M N 3.596 123.237 119.600 0.069 0.000 2.205 221 M HA 0.530 5.011 4.480 0.003 0.000 0.344 221 M C -0.315 176.029 176.300 0.074 0.000 1.085 221 M CA -0.532 54.812 55.300 0.072 0.000 1.001 221 M CB 1.627 34.274 32.600 0.078 0.000 1.626 221 M HN 0.653 nan 8.290 nan 0.000 0.442 222 A N 6.445 129.304 122.820 0.064 0.000 2.404 222 A HA 0.497 4.819 4.320 0.003 0.000 0.273 222 A C -0.635 176.981 177.584 0.053 0.000 1.144 222 A CA -0.482 51.589 52.037 0.057 0.000 0.806 222 A CB -0.058 18.969 19.000 0.046 0.000 1.080 222 A HN 0.946 nan 8.150 nan 0.000 0.509 223 L N 4.963 126.219 121.223 0.055 0.000 2.326 223 L HA 0.287 4.629 4.340 0.003 0.000 0.278 223 L C -1.070 175.814 176.870 0.023 0.000 1.092 223 L CA -1.800 53.063 54.840 0.038 0.000 0.810 223 L CB 1.343 43.421 42.059 0.033 0.000 1.153 223 L HN 0.567 nan 8.230 nan 0.000 0.439 224 P HA -0.207 nan 4.420 nan 0.000 0.231 224 P C 0.517 177.819 177.300 0.003 0.000 1.154 224 P CA 1.057 64.162 63.100 0.008 0.000 0.762 224 P CB 0.231 31.933 31.700 0.004 0.000 0.790 225 D N -0.523 119.877 120.400 0.001 0.000 2.201 225 D HA -0.047 4.595 4.640 0.003 0.000 0.209 225 D C 1.656 177.964 176.300 0.013 0.000 0.961 225 D CA 1.950 55.949 54.000 -0.001 0.000 0.861 225 D CB 0.332 41.124 40.800 -0.013 0.000 0.997 225 D HN 0.213 nan 8.370 nan 0.000 0.486 226 G N 0.694 109.508 108.800 0.024 0.000 3.465 226 G HA2 -0.195 3.767 3.960 0.003 0.000 0.196 226 G HA3 -0.195 3.767 3.960 0.003 0.000 0.196 226 G C 0.276 175.203 174.900 0.046 0.000 1.170 226 G CA 0.240 45.358 45.100 0.030 0.000 0.887 226 G HN 0.484 nan 8.290 nan 0.000 0.444 227 Q N 1.507 121.344 119.800 0.062 0.000 2.428 227 Q HA 0.472 4.814 4.340 0.003 0.000 0.276 227 Q C -0.401 175.664 176.000 0.108 0.000 1.059 227 Q CA 0.936 56.797 55.803 0.097 0.000 0.923 227 Q CB 0.354 29.183 28.738 0.150 0.000 1.283 227 Q HN 0.305 nan 8.270 nan 0.000 0.447 228 T N 3.573 118.194 114.554 0.111 0.000 2.859 228 T HA 0.479 4.831 4.350 0.003 0.000 0.281 228 T C -0.634 174.147 174.700 0.135 0.000 1.005 228 T CA -0.639 61.522 62.100 0.102 0.000 1.025 228 T CB 0.834 69.737 68.868 0.059 0.000 0.977 228 T HN 0.559 nan 8.240 nan 0.000 0.458 229 L N 1.997 123.305 121.223 0.141 0.000 2.344 229 L HA 0.810 5.152 4.340 0.003 0.000 0.272 229 L C -0.794 176.105 176.870 0.048 0.000 1.035 229 L CA -0.617 54.312 54.840 0.149 0.000 0.807 229 L CB 1.224 43.419 42.059 0.227 0.000 1.237 229 L HN 0.802 nan 8.230 nan 0.000 0.442 230 C N 4.034 123.319 119.300 -0.024 0.000 2.498 230 C HA 0.939 5.401 4.460 0.003 0.000 0.316 230 C C -0.371 174.562 174.990 -0.094 0.000 1.209 230 C CA -0.118 58.866 59.018 -0.057 0.000 1.518 230 C CB 0.658 28.343 27.740 -0.093 0.000 2.147 230 C HN 0.973 nan 8.230 nan 0.000 0.483 231 A N 3.885 126.662 122.820 -0.070 0.000 2.427 231 A HA 0.717 5.038 4.320 0.003 0.000 0.298 231 A C -0.396 177.144 177.584 -0.073 0.000 1.036 231 A CA -0.217 51.767 52.037 -0.088 0.000 0.701 231 A CB 1.282 20.246 19.000 -0.061 0.000 1.250 231 A HN 0.792 nan 8.150 nan 0.000 0.412 232 T N 2.506 117.005 114.554 -0.091 0.000 2.811 232 T HA 0.463 4.815 4.350 0.003 0.000 0.309 232 T C -0.205 174.470 174.700 -0.042 0.000 1.005 232 T CA -0.047 62.014 62.100 -0.066 0.000 0.955 232 T CB 0.102 68.921 68.868 -0.081 0.000 0.970 232 T HN 0.460 nan 8.240 nan 0.000 0.496 233 V N 7.111 127.010 119.914 -0.026 0.000 2.472 233 V HA 0.363 4.485 4.120 0.003 0.000 0.290 233 V C -1.980 174.112 176.094 -0.002 0.000 1.037 233 V CA -2.280 60.014 62.300 -0.009 0.000 0.908 233 V CB 1.551 33.374 31.823 0.001 0.000 0.985 233 V HN 0.574 nan 8.190 nan 0.000 0.454 234 P HA 0.063 nan 4.420 nan 0.000 0.280 234 P C 1.036 178.341 177.300 0.008 0.000 1.278 234 P CA -0.132 62.973 63.100 0.008 0.000 0.787 234 P CB 0.428 32.138 31.700 0.016 0.000 1.163 235 V N -2.690 117.228 119.914 0.007 0.000 2.649 235 V HA -0.010 4.112 4.120 0.003 0.000 0.248 235 V C 1.147 177.247 176.094 0.011 0.000 1.054 235 V CA 1.452 63.755 62.300 0.005 0.000 1.073 235 V CB -1.269 30.555 31.823 0.002 0.000 0.699 235 V HN 0.309 nan 8.190 nan 0.000 0.463 236 N N 1.023 119.732 118.700 0.015 0.000 2.535 236 N HA 0.055 4.797 4.740 0.003 0.000 0.203 236 N C 0.974 176.499 175.510 0.026 0.000 1.301 236 N CA 0.799 53.860 53.050 0.019 0.000 0.859 236 N CB 0.372 38.870 38.487 0.019 0.000 1.055 236 N HN 0.758 nan 8.380 nan 0.000 0.457 237 E N -0.741 119.476 120.200 0.028 0.000 2.783 237 E HA 0.229 4.581 4.350 0.003 0.000 0.205 237 E C 0.362 176.984 176.600 0.036 0.000 0.955 237 E CA -0.069 56.356 56.400 0.041 0.000 1.594 237 E CB 0.217 29.949 29.700 0.053 0.000 1.686 237 E HN 0.145 nan 8.360 nan 0.000 0.902 238 A N 1.587 124.421 122.820 0.023 0.000 2.734 238 A HA 0.114 4.436 4.320 0.003 0.000 0.279 238 A C 1.453 179.041 177.584 0.006 0.000 1.386 238 A CA 0.605 52.651 52.037 0.014 0.000 0.987 238 A CB -0.701 18.301 19.000 0.004 0.000 1.041 238 A HN 0.233 nan 8.150 nan 0.000 0.569 239 T N -2.710 111.850 114.554 0.010 0.000 2.953 239 T HA -0.066 4.286 4.350 0.003 0.000 0.247 239 T C 2.003 176.706 174.700 0.004 0.000 1.029 239 T CA 1.808 63.911 62.100 0.004 0.000 1.144 239 T CB -0.236 68.636 68.868 0.007 0.000 0.870 239 T HN 0.325 nan 8.240 nan 0.000 0.446 240 S N 0.018 115.724 115.700 0.010 0.000 2.489 240 S HA 0.299 4.771 4.470 0.003 0.000 0.228 240 S C 0.742 175.348 174.600 0.010 0.000 0.995 240 S CA -0.292 57.914 58.200 0.010 0.000 0.934 240 S CB -0.856 62.353 63.200 0.014 0.000 0.771 240 S HN 0.555 nan 8.310 nan 0.000 0.522 241 L N 2.488 123.718 121.223 0.012 0.000 2.513 241 L HA 0.216 4.558 4.340 0.003 0.000 0.272 241 L C 0.065 176.934 176.870 -0.001 0.000 1.187 241 L CA 0.311 55.157 54.840 0.012 0.000 0.895 241 L CB 0.267 42.334 42.059 0.014 0.000 1.147 241 L HN 0.339 nan 8.230 nan 0.000 0.483 242 Q N 3.054 122.855 119.800 0.001 0.000 2.323 242 Q HA 0.270 4.612 4.340 0.003 0.000 0.271 242 Q C -0.910 175.089 176.000 -0.002 0.000 1.048 242 Q CA -0.796 55.004 55.803 -0.006 0.000 0.792 242 Q CB 2.823 31.560 28.738 -0.001 0.000 1.280 242 Q HN 0.485 nan 8.270 nan 0.000 0.441 243 Q N 0.225 120.018 119.800 -0.012 0.000 2.326 243 Q HA 0.060 4.401 4.340 0.003 0.000 0.314 243 Q C 0.773 176.782 176.000 0.015 0.000 1.091 243 Q CA 1.942 57.746 55.803 0.002 0.000 0.974 243 Q CB 0.112 28.850 28.738 0.000 0.000 1.220 243 Q HN 0.944 nan 8.270 nan 0.000 0.398 244 G N 2.144 110.959 108.800 0.025 0.000 2.268 244 G HA2 -0.292 3.670 3.960 0.003 0.000 0.240 244 G HA3 -0.292 3.670 3.960 0.003 0.000 0.240 244 G C -0.100 174.814 174.900 0.023 0.000 1.010 244 G CA 0.216 45.331 45.100 0.025 0.000 0.618 244 G HN 0.639 nan 8.290 nan 0.000 0.516 245 Q N 0.823 120.636 119.800 0.022 0.000 2.395 245 Q HA 0.206 4.548 4.340 0.003 0.000 0.271 245 Q C 0.062 176.080 176.000 0.029 0.000 1.026 245 Q CA 0.067 55.884 55.803 0.023 0.000 0.900 245 Q CB 0.327 29.079 28.738 0.023 0.000 1.266 245 Q HN 0.436 nan 8.270 nan 0.000 0.430 246 N N 1.687 120.403 118.700 0.027 0.000 2.408 246 N HA 0.179 4.921 4.740 0.003 0.000 0.257 246 N C -0.521 175.011 175.510 0.037 0.000 1.064 246 N CA -0.088 52.980 53.050 0.030 0.000 0.952 246 N CB 0.885 39.386 38.487 0.023 0.000 1.093 246 N HN 0.294 nan 8.380 nan 0.000 0.490 247 V N 0.321 120.265 119.914 0.050 0.000 3.139 247 V HA 0.698 4.820 4.120 0.003 0.000 0.310 247 V C 0.046 176.190 176.094 0.083 0.000 1.260 247 V CA -0.645 61.696 62.300 0.068 0.000 1.064 247 V CB 1.897 33.770 31.823 0.083 0.000 1.160 247 V HN 0.390 nan 8.190 nan 0.000 0.470 248 T N 1.030 115.658 114.554 0.124 0.000 3.143 248 T HA 0.728 5.080 4.350 0.003 0.000 0.312 248 T C -0.319 174.549 174.700 0.279 0.000 0.986 248 T CA 0.184 62.376 62.100 0.153 0.000 1.024 248 T CB 1.138 70.070 68.868 0.106 0.000 1.030 248 T HN 1.282 nan 8.240 nan 0.000 0.448 249 A N 3.386 126.357 122.820 0.252 0.000 2.388 249 A HA 0.760 5.082 4.320 0.003 0.000 0.257 249 A C -0.771 177.059 177.584 0.409 0.000 1.095 249 A CA -0.274 51.932 52.037 0.282 0.000 0.791 249 A CB -0.054 19.084 19.000 0.231 0.000 1.029 249 A HN 0.872 nan 8.150 nan 0.000 0.489 250 Y N -0.745 119.710 120.300 0.259 0.000 2.534 250 Y HA 0.781 5.332 4.550 0.002 0.000 0.345 250 Y C -1.039 175.086 175.900 0.375 0.000 1.031 250 Y CA -2.534 55.690 58.100 0.206 0.000 1.022 250 Y CB 0.907 39.414 38.460 0.078 0.000 1.292 250 Y HN 0.899 nan 8.280 nan 0.000 0.459 251 F N -0.482 119.567 119.950 0.166 0.000 2.703 251 F HA 0.555 5.084 4.527 0.002 0.000 0.308 251 F C -1.642 174.239 175.800 0.134 0.000 1.126 251 F CA -1.612 56.458 58.000 0.116 0.000 0.959 251 F CB 1.219 40.297 39.000 0.130 0.000 1.297 251 F HN 0.521 nan 8.300 nan 0.000 0.441 252 N N 0.856 119.670 118.700 0.190 0.000 2.524 252 N HA 0.409 5.151 4.740 0.003 0.000 0.283 252 N C 0.850 176.431 175.510 0.117 0.000 1.142 252 N CA 0.279 53.377 53.050 0.081 0.000 0.984 252 N CB 2.020 40.551 38.487 0.074 0.000 1.155 252 N HN 0.952 nan 8.380 nan 0.000 0.467 253 A N 1.414 124.274 122.820 0.067 0.000 1.986 253 A HA -0.227 4.094 4.320 0.003 0.000 0.220 253 A C 1.313 178.906 177.584 0.015 0.000 1.171 253 A CA 1.933 54.016 52.037 0.077 0.000 0.640 253 A CB -0.388 18.679 19.000 0.112 0.000 0.811 253 A HN 0.801 nan 8.150 nan 0.000 0.451 254 D N -0.906 119.485 120.400 -0.015 0.000 2.349 254 D HA 0.051 4.693 4.640 0.003 0.000 0.224 254 D C 0.463 176.656 176.300 -0.178 0.000 1.029 254 D CA 0.801 54.744 54.000 -0.096 0.000 0.879 254 D CB -0.404 40.349 40.800 -0.078 0.000 0.906 254 D HN 0.190 nan 8.370 nan 0.000 0.528 255 S N -0.093 115.526 115.700 -0.135 0.000 2.484 255 S HA 0.397 4.869 4.470 0.003 0.000 0.242 255 S C -0.479 174.007 174.600 -0.190 0.000 1.158 255 S CA -0.590 57.386 58.200 -0.372 0.000 1.162 255 S CB 0.551 63.631 63.200 -0.201 0.000 0.850 255 S HN 0.097 nan 8.310 nan 0.000 0.477 256 V N 1.432 121.283 119.914 -0.105 0.000 3.012 256 V HA 0.515 4.637 4.120 0.003 0.000 0.307 256 V C -0.739 175.380 176.094 0.042 0.000 1.166 256 V CA -0.763 61.603 62.300 0.110 0.000 0.974 256 V CB 2.239 34.188 31.823 0.210 0.000 1.040 256 V HN 0.342 nan 8.190 nan 0.000 0.428 257 I N 4.172 124.807 120.570 0.109 0.000 2.493 257 I HA 0.512 4.683 4.170 0.003 0.000 0.298 257 I C -0.917 175.211 176.117 0.018 0.000 0.998 257 I CA -0.737 60.591 61.300 0.046 0.000 1.137 257 I CB 1.919 39.963 38.000 0.072 0.000 1.310 257 I HN 0.336 nan 8.210 nan 0.000 0.445 258 I N 3.936 124.504 120.570 -0.003 0.000 2.607 258 I HA 0.610 4.782 4.170 0.003 0.000 0.305 258 I C 0.106 176.204 176.117 -0.031 0.000 0.995 258 I CA -0.629 60.663 61.300 -0.014 0.000 1.148 258 I CB 1.747 39.744 38.000 -0.005 0.000 1.323 258 I HN 0.584 nan 8.210 nan 0.000 0.461 259 A N 3.826 126.617 122.820 -0.048 0.000 2.414 259 A HA 0.741 5.063 4.320 0.003 0.000 0.286 259 A C -0.339 177.224 177.584 -0.035 0.000 1.073 259 A CA -0.410 51.594 52.037 -0.054 0.000 0.727 259 A CB 1.166 20.110 19.000 -0.093 0.000 1.215 259 A HN 0.778 nan 8.150 nan 0.000 0.430 260 T N -0.250 114.297 114.554 -0.012 0.000 2.906 260 T HA 0.578 4.930 4.350 0.003 0.000 0.295 260 T C 0.744 175.452 174.700 0.013 0.000 1.075 260 T CA -0.728 61.379 62.100 0.012 0.000 1.005 260 T CB 1.035 69.915 68.868 0.021 0.000 1.136 260 T HN 0.300 nan 8.240 nan 0.000 0.498 261 L N 1.038 122.277 121.223 0.028 0.000 2.291 261 L HA 0.082 4.423 4.340 0.003 0.000 0.214 261 L C 2.268 179.153 176.870 0.024 0.000 1.120 261 L CA 0.374 55.231 54.840 0.027 0.000 0.799 261 L CB -0.823 41.261 42.059 0.042 0.000 0.925 261 L HN 1.041 nan 8.230 nan 0.000 0.446 262 C N 0.000 119.315 119.300 0.025 0.000 2.653 262 C HA 0.000 4.462 4.460 0.003 0.000 0.325 262 C CA 0.000 59.032 59.018 0.023 0.000 1.963 262 C CB 0.000 27.751 27.740 0.019 0.000 2.134 262 C HN 0.000 nan 8.230 nan 0.000 0.568