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 2nn1_1_A DATA FIRST_RESID 3 DATA SEQUENCE PDWGYDDKNG PEQWSKLYPI ANGNNQSPVD IKTSETKHDT SLKPISVSYN DATA SEQUENCE PATAKEIINV GHSFHVNFED NDNRSVLKGG PFSDSYRLFQ FHFHWGSTNE DATA SEQUENCE HGSEHTVDGV KYSAELHVAH WNSAKYSSLA EAASKADGLA VIGVLMKVGE DATA SEQUENCE ANPKLQKVLD ALQAIKTKGK RAPFTNFDPS TLLPSSLDFW TYPGSLTHPP DATA SEQUENCE LYESVTWIIC KESISVSSEQ LAQFRSLLSN VEGDNAVPMQ HNNRPTQPLK DATA SEQUENCE GRTVRASF 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.247 177.300 -0.088 0.000 1.155 3 P CA 0.000 63.015 63.100 -0.141 0.000 0.800 3 P CB 0.000 31.472 31.700 -0.379 0.000 0.726 4 D N -0.501 119.923 120.400 0.040 0.000 2.328 4 D HA 0.116 4.750 4.640 -0.010 0.000 0.226 4 D C 0.301 176.743 176.300 0.238 0.000 1.066 4 D CA 0.048 54.122 54.000 0.124 0.000 0.861 4 D CB 0.102 40.992 40.800 0.151 0.000 0.912 4 D HN 0.493 nan 8.370 nan 0.000 0.521 5 W N -0.635 120.669 121.300 0.006 0.000 3.083 5 W HA 0.686 5.348 4.660 0.003 0.000 0.333 5 W C -0.494 175.989 176.519 -0.060 0.000 1.217 5 W CA -1.060 56.277 57.345 -0.012 0.000 1.170 5 W CB 0.941 30.241 29.460 -0.267 0.000 1.437 5 W HN -0.079 nan 8.180 nan 0.000 0.557 6 G N 0.501 109.435 108.800 0.222 0.000 2.604 6 G HA2 0.406 4.360 3.960 -0.010 0.000 0.242 6 G HA3 0.406 4.360 3.960 -0.010 0.000 0.242 6 G C -1.982 172.928 174.900 0.016 0.000 1.208 6 G CA -0.481 44.563 45.100 -0.094 0.000 0.912 6 G HN 0.443 nan 8.290 nan 0.000 0.502 7 Y N 0.827 121.259 120.300 0.220 0.000 2.626 7 Y HA 0.338 4.879 4.550 -0.015 0.000 0.248 7 Y C 0.566 176.581 175.900 0.192 0.000 1.147 7 Y CA -0.684 57.550 58.100 0.224 0.000 1.219 7 Y CB 0.812 39.376 38.460 0.173 0.000 1.279 7 Y HN 0.212 nan 8.280 nan 0.000 0.541 8 D N 0.366 120.894 120.400 0.215 0.000 2.414 8 D HA -0.061 4.572 4.640 -0.010 0.000 0.251 8 D C 0.951 177.325 176.300 0.123 0.000 1.252 8 D CA 0.175 54.274 54.000 0.165 0.000 0.999 8 D CB 0.781 41.642 40.800 0.102 0.000 1.093 8 D HN 0.080 nan 8.370 nan 0.000 0.515 9 D N -0.101 120.355 120.400 0.093 0.000 2.104 9 D HA -0.123 4.510 4.640 -0.010 0.000 0.194 9 D C 1.559 177.882 176.300 0.039 0.000 0.994 9 D CA 1.259 55.290 54.000 0.052 0.000 0.830 9 D CB 0.298 41.124 40.800 0.043 0.000 0.959 9 D HN 0.279 nan 8.370 nan 0.000 0.452 10 K N 0.023 120.454 120.400 0.051 0.000 2.186 10 K HA -0.046 4.268 4.320 -0.010 0.000 0.202 10 K C 1.208 177.857 176.600 0.082 0.000 1.052 10 K CA 0.787 57.106 56.287 0.053 0.000 0.965 10 K CB 0.068 32.597 32.500 0.049 0.000 0.746 10 K HN 0.116 nan 8.250 nan 0.000 0.457 11 N N 0.208 118.973 118.700 0.109 0.000 2.204 11 N HA 0.035 4.769 4.740 -0.010 0.000 0.219 11 N C 0.355 176.024 175.510 0.265 0.000 1.151 11 N CA -0.226 52.941 53.050 0.195 0.000 0.867 11 N CB 0.229 38.820 38.487 0.172 0.000 1.043 11 N HN -0.016 nan 8.380 nan 0.000 0.516 12 G N 1.131 109.975 108.800 0.074 0.000 2.621 12 G HA2 0.266 4.220 3.960 -0.010 0.000 0.271 12 G HA3 0.266 4.220 3.960 -0.010 0.000 0.271 12 G C -1.482 172.929 174.900 -0.815 0.000 1.236 12 G CA -1.137 43.875 45.100 -0.146 0.000 0.958 12 G HN -0.048 nan 8.290 nan 0.000 0.512 13 P HA -0.155 nan 4.420 nan 0.000 0.217 13 P C 1.485 178.286 177.300 -0.832 0.000 1.158 13 P CA 1.659 63.633 63.100 -1.876 0.000 0.887 13 P CB 0.132 31.177 31.700 -1.091 0.000 0.792 14 E N -1.091 118.837 120.200 -0.453 0.000 2.333 14 E HA -0.173 4.171 4.350 -0.010 0.000 0.198 14 E C 1.525 178.050 176.600 -0.126 0.000 1.007 14 E CA 0.699 56.968 56.400 -0.220 0.000 0.845 14 E CB -0.261 29.351 29.700 -0.147 0.000 0.766 14 E HN 0.374 nan 8.360 nan 0.000 0.507 15 Q N -1.262 118.461 119.800 -0.129 0.000 2.281 15 Q HA 0.001 4.334 4.340 -0.010 0.000 0.215 15 Q C 1.311 177.430 176.000 0.199 0.000 0.867 15 Q CA 0.048 55.870 55.803 0.033 0.000 0.940 15 Q CB 0.147 28.919 28.738 0.057 0.000 1.111 15 Q HN 0.381 nan 8.270 nan 0.000 0.513 16 W N 2.013 123.345 121.300 0.052 0.000 2.350 16 W HA -0.146 4.505 4.660 -0.014 0.000 0.289 16 W C 2.289 178.878 176.519 0.117 0.000 1.215 16 W CA 1.547 58.947 57.345 0.093 0.000 1.236 16 W CB -1.320 28.138 29.460 -0.003 0.000 1.130 16 W HN 0.244 nan 8.180 nan 0.000 0.541 17 S N 0.136 116.003 115.700 0.279 0.000 2.440 17 S HA -0.210 4.254 4.470 -0.010 0.000 0.238 17 S C 1.677 176.345 174.600 0.113 0.000 1.010 17 S CA 1.391 59.695 58.200 0.173 0.000 0.972 17 S CB -0.464 62.801 63.200 0.108 0.000 0.774 17 S HN 0.329 nan 8.310 nan 0.000 0.501 18 K N 0.799 121.264 120.400 0.109 0.000 2.057 18 K HA 0.108 4.422 4.320 -0.010 0.000 0.207 18 K C 1.960 178.554 176.600 -0.011 0.000 1.049 18 K CA 1.555 57.873 56.287 0.051 0.000 0.931 18 K CB -0.298 32.238 32.500 0.060 0.000 0.714 18 K HN 0.402 nan 8.250 nan 0.000 0.440 19 L N -0.978 120.224 121.223 -0.035 0.000 2.408 19 L HA 0.057 4.391 4.340 -0.010 0.000 0.215 19 L C 0.038 176.536 176.870 -0.621 0.000 1.081 19 L CA 0.191 54.839 54.840 -0.321 0.000 0.840 19 L CB 0.374 42.208 42.059 -0.375 0.000 1.002 19 L HN 0.091 nan 8.230 nan 0.000 0.468 20 Y N -1.036 119.257 120.300 -0.012 0.000 2.749 20 Y HA 0.310 4.853 4.550 -0.011 0.000 0.343 20 Y C -1.853 174.047 175.900 0.001 0.000 1.015 20 Y CA -2.144 55.928 58.100 -0.046 0.000 1.270 20 Y CB 0.483 38.851 38.460 -0.153 0.000 1.097 20 Y HN -0.131 nan 8.280 nan 0.000 0.571 21 P HA -0.229 nan 4.420 nan 0.000 0.218 21 P C 1.700 179.053 177.300 0.088 0.000 1.146 21 P CA 1.248 64.391 63.100 0.072 0.000 0.813 21 P CB 0.336 32.060 31.700 0.039 0.000 0.778 22 I N -0.504 120.129 120.570 0.105 0.000 2.756 22 I HA -0.138 4.025 4.170 -0.010 0.000 0.262 22 I C 1.882 178.055 176.117 0.094 0.000 1.225 22 I CA 0.495 61.853 61.300 0.096 0.000 1.472 22 I CB -0.993 37.073 38.000 0.110 0.000 1.094 22 I HN -0.153 nan 8.210 nan 0.000 0.454 23 A N -0.035 122.854 122.820 0.114 0.000 2.032 23 A HA -0.220 4.094 4.320 -0.010 0.000 0.221 23 A C 1.813 179.455 177.584 0.097 0.000 1.165 23 A CA 2.011 54.125 52.037 0.129 0.000 0.645 23 A CB -1.000 18.122 19.000 0.204 0.000 0.807 23 A HN 0.651 nan 8.150 nan 0.000 0.453 24 N N -0.599 118.148 118.700 0.080 0.000 2.321 24 N HA 0.312 5.046 4.740 -0.010 0.000 0.242 24 N C 0.725 176.267 175.510 0.053 0.000 1.141 24 N CA 0.002 53.087 53.050 0.057 0.000 0.864 24 N CB 0.551 39.066 38.487 0.047 0.000 1.100 24 N HN 0.443 nan 8.380 nan 0.000 0.510 25 G N 0.048 108.886 108.800 0.063 0.000 2.611 25 G HA2 -0.025 3.929 3.960 -0.010 0.000 0.273 25 G HA3 -0.025 3.929 3.960 -0.010 0.000 0.273 25 G C 0.725 175.661 174.900 0.060 0.000 1.305 25 G CA -0.340 44.798 45.100 0.063 0.000 1.010 25 G HN 0.222 nan 8.290 nan 0.000 0.509 26 N N -0.059 118.679 118.700 0.063 0.000 2.336 26 N HA 0.006 4.740 4.740 -0.010 0.000 0.189 26 N C 0.303 175.865 175.510 0.087 0.000 1.113 26 N CA 0.172 53.260 53.050 0.063 0.000 0.858 26 N CB 0.443 38.964 38.487 0.055 0.000 0.970 26 N HN 0.408 nan 8.380 nan 0.000 0.471 27 N N 1.063 119.826 118.700 0.106 0.000 2.553 27 N HA 0.099 4.832 4.740 -0.010 0.000 0.298 27 N C -0.619 174.994 175.510 0.172 0.000 1.596 27 N CA -0.109 53.031 53.050 0.150 0.000 0.910 27 N CB 1.020 39.592 38.487 0.142 0.000 1.336 27 N HN 0.050 nan 8.380 nan 0.000 0.497 28 Q N 0.599 120.482 119.800 0.139 0.000 2.259 28 Q HA 0.399 4.732 4.340 -0.010 0.000 0.246 28 Q C -0.130 175.952 176.000 0.137 0.000 0.920 28 Q CA 0.138 56.018 55.803 0.128 0.000 0.895 28 Q CB 1.911 30.698 28.738 0.083 0.000 1.220 28 Q HN 0.085 nan 8.270 nan 0.000 0.439 29 S N 2.242 118.011 115.700 0.115 0.000 2.599 29 S HA 0.663 5.127 4.470 -0.010 0.000 0.294 29 S C -2.349 172.184 174.600 -0.111 0.000 1.094 29 S CA -1.136 57.061 58.200 -0.004 0.000 0.931 29 S CB 2.088 65.295 63.200 0.012 0.000 1.093 29 S HN 0.450 nan 8.310 nan 0.000 0.488 30 P HA 0.502 nan 4.420 nan 0.000 0.293 30 P C -0.939 176.091 177.300 -0.451 0.000 1.304 30 P CA -0.418 62.243 63.100 -0.732 0.000 0.767 30 P CB 0.585 31.674 31.700 -1.020 0.000 1.247 31 V N -4.366 115.243 119.914 -0.508 0.000 3.181 31 V HA 0.571 4.685 4.120 -0.010 0.000 0.308 31 V C -1.036 174.901 176.094 -0.263 0.000 1.214 31 V CA -1.073 61.022 62.300 -0.342 0.000 1.053 31 V CB 1.553 33.103 31.823 -0.454 0.000 1.069 31 V HN 0.426 nan 8.190 nan 0.000 0.441 32 D N 1.042 121.313 120.400 -0.215 0.000 2.249 32 D HA 0.458 5.092 4.640 -0.010 0.000 0.246 32 D C -0.343 175.819 176.300 -0.230 0.000 1.114 32 D CA -0.230 53.667 54.000 -0.171 0.000 0.854 32 D CB 0.945 41.667 40.800 -0.130 0.000 1.132 32 D HN 0.664 nan 8.370 nan 0.000 0.461 33 I N 4.302 124.710 120.570 -0.271 0.000 2.301 33 I HA 0.150 4.313 4.170 -0.010 0.000 0.292 33 I C 0.394 176.304 176.117 -0.345 0.000 1.046 33 I CA -0.503 60.547 61.300 -0.418 0.000 1.282 33 I CB 0.689 38.241 38.000 -0.747 0.000 1.409 33 I HN 0.174 nan 8.210 nan 0.000 0.484 34 K N 4.961 125.208 120.400 -0.254 0.000 2.263 34 K HA 0.154 4.467 4.320 -0.010 0.000 0.282 34 K C 1.343 177.858 176.600 -0.141 0.000 1.089 34 K CA -0.191 56.001 56.287 -0.159 0.000 0.907 34 K CB 1.031 33.466 32.500 -0.109 0.000 1.148 34 K HN 0.678 nan 8.250 nan 0.000 0.470 35 T N -1.758 112.739 114.554 -0.096 0.000 2.849 35 T HA -0.212 4.132 4.350 -0.010 0.000 0.270 35 T C 1.873 176.588 174.700 0.026 0.000 1.066 35 T CA 1.792 63.901 62.100 0.014 0.000 1.130 35 T CB -0.186 68.772 68.868 0.149 0.000 0.864 35 T HN 0.462 nan 8.240 nan 0.000 0.481 36 S N 1.237 116.938 115.700 0.002 0.000 2.515 36 S HA 0.039 4.503 4.470 -0.010 0.000 0.231 36 S C 1.569 176.163 174.600 -0.010 0.000 0.987 36 S CA 0.418 58.620 58.200 0.003 0.000 0.936 36 S CB -0.290 62.909 63.200 -0.001 0.000 0.766 36 S HN 0.733 nan 8.310 nan 0.000 0.528 37 E N 1.612 121.796 120.200 -0.027 0.000 2.526 37 E HA 0.090 4.433 4.350 -0.010 0.000 0.208 37 E C -0.011 176.572 176.600 -0.027 0.000 0.997 37 E CA 0.094 56.476 56.400 -0.030 0.000 0.961 37 E CB 0.778 30.451 29.700 -0.045 0.000 1.030 37 E HN 0.701 nan 8.360 nan 0.000 0.483 38 T N -0.346 114.195 114.554 -0.021 0.000 2.913 38 T HA 0.264 4.608 4.350 -0.010 0.000 0.297 38 T C 0.088 174.795 174.700 0.012 0.000 1.029 38 T CA -0.532 61.570 62.100 0.003 0.000 1.104 38 T CB 1.567 70.470 68.868 0.059 0.000 0.964 38 T HN -0.173 nan 8.240 nan 0.000 0.532 39 K N 1.997 122.408 120.400 0.018 0.000 2.263 39 K HA 0.158 4.472 4.320 -0.010 0.000 0.272 39 K C -0.555 176.047 176.600 0.004 0.000 1.033 39 K CA -0.751 55.542 56.287 0.010 0.000 0.884 39 K CB 0.531 33.032 32.500 0.002 0.000 1.107 39 K HN 0.734 nan 8.250 nan 0.000 0.460 40 H N 2.653 121.653 119.070 -0.116 0.000 3.232 40 H HA 0.023 4.573 4.556 -0.011 0.000 0.254 40 H C -0.832 174.425 175.328 -0.119 0.000 1.213 40 H CA -0.307 55.640 56.048 -0.169 0.000 1.503 40 H CB -0.193 29.465 29.762 -0.174 0.000 1.563 40 H HN 0.466 nan 8.280 nan 0.000 0.490 41 D N 2.376 122.587 120.400 -0.315 0.000 2.256 41 D HA 0.074 4.708 4.640 -0.010 0.000 0.250 41 D C 1.021 177.064 176.300 -0.428 0.000 1.093 41 D CA -0.057 53.763 54.000 -0.300 0.000 0.882 41 D CB 1.157 41.868 40.800 -0.148 0.000 1.185 41 D HN 0.627 nan 8.370 nan 0.000 0.437 42 T N -0.919 113.437 114.554 -0.331 0.000 3.060 42 T HA -0.008 4.336 4.350 -0.010 0.000 0.249 42 T C 1.516 176.137 174.700 -0.131 0.000 1.079 42 T CA 0.442 62.388 62.100 -0.256 0.000 1.013 42 T CB -0.232 68.519 68.868 -0.195 0.000 0.975 42 T HN 0.285 nan 8.240 nan 0.000 0.518 43 S N 0.815 116.450 115.700 -0.107 0.000 2.593 43 S HA 0.306 4.769 4.470 -0.010 0.000 0.217 43 S C 0.549 175.126 174.600 -0.039 0.000 0.966 43 S CA -0.577 57.588 58.200 -0.059 0.000 0.914 43 S CB -0.708 62.464 63.200 -0.047 0.000 0.776 43 S HN 0.498 nan 8.310 nan 0.000 0.523 44 L N 2.559 123.753 121.223 -0.048 0.000 2.315 44 L HA 0.345 4.679 4.340 -0.010 0.000 0.283 44 L C 0.346 177.246 176.870 0.049 0.000 1.089 44 L CA -0.315 54.532 54.840 0.013 0.000 0.833 44 L CB 0.794 42.844 42.059 -0.014 0.000 1.170 44 L HN 0.143 nan 8.230 nan 0.000 0.442 45 K N 4.280 124.727 120.400 0.078 0.000 2.098 45 K HA 0.417 4.730 4.320 -0.010 0.000 0.244 45 K C -2.321 174.369 176.600 0.149 0.000 1.014 45 K CA -1.726 54.607 56.287 0.076 0.000 0.917 45 K CB 0.440 32.966 32.500 0.042 0.000 1.072 45 K HN 0.245 nan 8.250 nan 0.000 0.477 46 P HA 0.034 nan 4.420 nan 0.000 0.272 46 P C -0.477 176.868 177.300 0.075 0.000 1.223 46 P CA -0.167 63.015 63.100 0.138 0.000 0.784 46 P CB 0.409 32.149 31.700 0.066 0.000 0.923 47 I N 1.344 121.939 120.570 0.042 0.000 2.529 47 I HA 0.121 4.285 4.170 -0.010 0.000 0.284 47 I C 0.740 176.805 176.117 -0.086 0.000 1.082 47 I CA 0.602 61.836 61.300 -0.109 0.000 1.406 47 I CB 0.347 38.215 38.000 -0.219 0.000 1.405 47 I HN 0.249 nan 8.210 nan 0.000 0.548 48 S N 6.661 122.295 115.700 -0.109 0.000 2.707 48 S HA 0.628 5.091 4.470 -0.010 0.000 0.303 48 S C -0.784 173.700 174.600 -0.193 0.000 1.132 48 S CA -0.585 57.541 58.200 -0.123 0.000 1.046 48 S CB 0.745 63.895 63.200 -0.083 0.000 1.004 48 S HN 0.402 nan 8.310 nan 0.000 0.483 49 V N 2.478 122.226 119.914 -0.276 0.000 2.555 49 V HA 0.926 5.039 4.120 -0.010 0.000 0.302 49 V C -0.152 175.629 176.094 -0.521 0.000 1.038 49 V CA -0.582 61.420 62.300 -0.497 0.000 0.887 49 V CB 1.546 32.926 31.823 -0.738 0.000 0.991 49 V HN 0.754 nan 8.190 nan 0.000 0.434 50 S N 3.797 119.179 115.700 -0.530 0.000 2.620 50 S HA 0.670 5.134 4.470 -0.010 0.000 0.244 50 S C -1.480 173.030 174.600 -0.151 0.000 1.192 50 S CA -0.398 57.622 58.200 -0.299 0.000 1.148 50 S CB 0.152 63.267 63.200 -0.141 0.000 1.106 50 S HN 0.690 nan 8.310 nan 0.000 0.474 51 Y N 2.448 122.713 120.300 -0.059 0.000 2.387 51 Y HA 0.533 5.078 4.550 -0.009 0.000 0.336 51 Y C 0.546 176.434 175.900 -0.020 0.000 1.067 51 Y CA -1.800 56.265 58.100 -0.058 0.000 1.114 51 Y CB 0.838 39.231 38.460 -0.111 0.000 1.208 51 Y HN 0.532 nan 8.280 nan 0.000 0.458 52 N N 4.870 123.685 118.700 0.192 0.000 2.437 52 N HA 0.211 4.945 4.740 -0.010 0.000 0.259 52 N C -1.970 173.646 175.510 0.178 0.000 0.983 52 N CA -2.298 50.836 53.050 0.140 0.000 0.937 52 N CB 1.783 40.340 38.487 0.117 0.000 1.122 52 N HN 0.285 nan 8.380 nan 0.000 0.499 53 P HA -0.136 nan 4.420 nan 0.000 0.221 53 P C 0.749 178.168 177.300 0.198 0.000 1.145 53 P CA 0.855 64.064 63.100 0.182 0.000 0.795 53 P CB 0.253 32.021 31.700 0.113 0.000 0.775 54 A N 0.277 123.188 122.820 0.153 0.000 2.172 54 A HA -0.079 4.235 4.320 -0.010 0.000 0.216 54 A C 2.123 179.803 177.584 0.161 0.000 1.154 54 A CA 1.837 53.952 52.037 0.130 0.000 0.701 54 A CB -1.595 17.463 19.000 0.096 0.000 0.789 54 A HN 0.393 nan 8.150 nan 0.000 0.465 55 T N -2.386 112.310 114.554 0.237 0.000 3.088 55 T HA 0.425 4.769 4.350 -0.010 0.000 0.259 55 T C 0.922 175.809 174.700 0.312 0.000 1.122 55 T CA 0.418 62.696 62.100 0.296 0.000 1.095 55 T CB -0.533 68.545 68.868 0.350 0.000 0.930 55 T HN 0.627 nan 8.240 nan 0.000 0.508 56 A N 1.218 124.182 122.820 0.240 0.000 2.540 56 A HA 0.394 4.708 4.320 -0.010 0.000 0.239 56 A C 1.268 178.789 177.584 -0.105 0.000 1.061 56 A CA -0.038 51.874 52.037 -0.207 0.000 0.758 56 A CB 0.259 19.324 19.000 0.108 0.000 0.991 56 A HN 0.476 nan 8.150 nan 0.000 0.502 57 K N 0.778 121.059 120.400 -0.199 0.000 2.509 57 K HA 0.212 4.526 4.320 -0.010 0.000 0.205 57 K C 0.234 176.836 176.600 0.004 0.000 1.336 57 K CA 0.574 56.835 56.287 -0.043 0.000 0.912 57 K CB 0.444 32.938 32.500 -0.011 0.000 1.568 57 K HN 0.843 nan 8.250 nan 0.000 0.475 58 E N 0.392 120.573 120.200 -0.031 0.000 2.392 58 E HA 0.317 4.660 4.350 -0.010 0.000 0.279 58 E C -1.888 174.676 176.600 -0.060 0.000 0.964 58 E CA -0.633 55.775 56.400 0.012 0.000 0.777 58 E CB 2.176 31.883 29.700 0.012 0.000 1.249 58 E HN 0.203 nan 8.360 nan 0.000 0.449 59 I N 4.617 125.165 120.570 -0.037 0.000 2.433 59 I HA 0.510 4.674 4.170 -0.010 0.000 0.292 59 I C -1.318 174.778 176.117 -0.034 0.000 1.001 59 I CA -0.709 60.518 61.300 -0.122 0.000 1.119 59 I CB 0.827 38.701 38.000 -0.210 0.000 1.289 59 I HN 0.498 nan 8.210 nan 0.000 0.438 60 I N 6.674 127.241 120.570 -0.006 0.000 2.582 60 I HA 0.316 4.480 4.170 -0.010 0.000 0.292 60 I C -0.604 175.499 176.117 -0.023 0.000 1.066 60 I CA -0.843 60.446 61.300 -0.018 0.000 1.053 60 I CB 1.959 39.941 38.000 -0.029 0.000 1.241 60 I HN 0.516 nan 8.210 nan 0.000 0.421 61 N N 5.126 123.798 118.700 -0.046 0.000 2.406 61 N HA 0.161 4.895 4.740 -0.010 0.000 0.251 61 N C 0.104 175.524 175.510 -0.150 0.000 1.069 61 N CA -0.211 52.804 53.050 -0.058 0.000 0.947 61 N CB 1.694 40.152 38.487 -0.047 0.000 1.111 61 N HN 0.525 nan 8.380 nan 0.000 0.497 62 V N 1.737 121.477 119.914 -0.290 0.000 3.249 62 V HA 0.449 4.563 4.120 -0.010 0.000 0.338 62 V C 1.368 177.235 176.094 -0.379 0.000 1.363 62 V CA 0.291 62.359 62.300 -0.387 0.000 1.205 62 V CB -0.364 31.070 31.823 -0.647 0.000 1.164 62 V HN 0.754 nan 8.190 nan 0.000 0.458 63 G N 2.535 111.188 108.800 -0.245 0.000 2.900 63 G HA2 -0.426 3.528 3.960 -0.010 0.000 0.223 63 G HA3 -0.426 3.528 3.960 -0.010 0.000 0.223 63 G C 0.776 175.598 174.900 -0.130 0.000 1.293 63 G CA 1.382 46.382 45.100 -0.165 0.000 0.792 63 G HN 1.137 nan 8.290 nan 0.000 0.527 64 H N -0.264 118.705 119.070 -0.169 0.000 2.575 64 H HA 0.732 5.282 4.556 -0.010 0.000 0.267 64 H C 1.018 176.271 175.328 -0.124 0.000 0.966 64 H CA 1.242 57.222 56.048 -0.113 0.000 1.165 64 H CB 0.351 30.041 29.762 -0.119 0.000 1.433 64 H HN 0.860 nan 8.280 nan 0.000 0.544 65 S N -0.706 114.724 115.700 -0.451 0.000 2.680 65 S HA 0.474 4.938 4.470 -0.010 0.000 0.276 65 S C -2.048 172.467 174.600 -0.142 0.000 1.189 65 S CA -0.535 57.519 58.200 -0.244 0.000 0.909 65 S CB 0.045 63.007 63.200 -0.398 0.000 1.227 65 S HN 0.411 nan 8.310 nan 0.000 0.501 66 F N 0.375 120.253 119.950 -0.120 0.000 2.588 66 F HA 0.813 5.334 4.527 -0.011 0.000 0.310 66 F C -0.896 174.923 175.800 0.033 0.000 1.082 66 F CA -0.691 57.228 58.000 -0.135 0.000 0.929 66 F CB 1.077 40.051 39.000 -0.044 0.000 1.254 66 F HN 0.655 nan 8.300 nan 0.000 0.455 67 H N 1.205 120.228 119.070 -0.080 0.000 2.622 67 H HA 0.718 5.271 4.556 -0.005 0.000 0.363 67 H C -1.339 173.848 175.328 -0.235 0.000 1.151 67 H CA -1.490 54.443 56.048 -0.192 0.000 1.184 67 H CB 2.697 32.404 29.762 -0.091 0.000 1.643 67 H HN 0.587 nan 8.280 nan 0.000 0.531 68 V N 3.764 123.456 119.914 -0.370 0.000 2.334 68 V HA 0.136 4.250 4.120 -0.010 0.000 0.281 68 V C -0.246 175.637 176.094 -0.352 0.000 1.016 68 V CA -0.850 61.086 62.300 -0.606 0.000 0.832 68 V CB 0.833 31.856 31.823 -1.334 0.000 0.999 68 V HN 0.725 nan 8.190 nan 0.000 0.439 69 N N 3.590 122.160 118.700 -0.217 0.000 2.492 69 N HA 0.646 5.380 4.740 -0.010 0.000 0.289 69 N C -0.965 174.432 175.510 -0.189 0.000 1.133 69 N CA -0.233 52.805 53.050 -0.021 0.000 0.961 69 N CB 1.938 40.471 38.487 0.077 0.000 1.186 69 N HN 0.370 nan 8.380 nan 0.000 0.493 70 F N -0.019 119.991 119.950 0.099 0.000 2.561 70 F HA 0.309 4.831 4.527 -0.009 0.000 0.321 70 F C 0.764 176.652 175.800 0.147 0.000 1.065 70 F CA -0.899 57.174 58.000 0.121 0.000 0.934 70 F CB 1.145 40.194 39.000 0.081 0.000 1.215 70 F HN 0.216 nan 8.300 nan 0.000 0.471 71 E N 1.265 121.638 120.200 0.288 0.000 2.360 71 E HA 0.148 4.492 4.350 -0.010 0.000 0.269 71 E C -0.744 176.011 176.600 0.258 0.000 1.022 71 E CA 0.041 56.575 56.400 0.224 0.000 0.887 71 E CB 0.509 30.309 29.700 0.166 0.000 0.990 71 E HN 0.470 nan 8.360 nan 0.000 0.426 72 D N 1.668 122.225 120.400 0.262 0.000 2.895 72 D HA -0.013 4.621 4.640 -0.010 0.000 0.350 72 D C 0.072 176.531 176.300 0.264 0.000 1.389 72 D CA -0.374 53.799 54.000 0.289 0.000 0.812 72 D CB -0.694 40.408 40.800 0.502 0.000 1.164 72 D HN 0.491 nan 8.370 nan 0.000 0.455 73 N N 0.140 118.947 118.700 0.178 0.000 2.422 73 N HA 0.022 4.755 4.740 -0.010 0.000 0.181 73 N C -0.247 175.324 175.510 0.101 0.000 1.080 73 N CA 0.179 53.317 53.050 0.146 0.000 0.893 73 N CB 0.252 38.806 38.487 0.110 0.000 0.973 73 N HN 0.240 nan 8.380 nan 0.000 0.456 74 D N -2.071 118.372 120.400 0.072 0.000 2.825 74 D HA 0.180 4.814 4.640 -0.010 0.000 0.327 74 D C -0.956 175.336 176.300 -0.013 0.000 1.277 74 D CA -0.905 53.110 54.000 0.025 0.000 0.950 74 D CB -0.021 40.798 40.800 0.032 0.000 1.438 74 D HN -0.201 nan 8.370 nan 0.000 0.526 75 N N -0.349 118.333 118.700 -0.029 0.000 2.455 75 N HA 0.165 4.899 4.740 -0.010 0.000 0.258 75 N C 0.572 176.080 175.510 -0.003 0.000 1.158 75 N CA -0.016 53.007 53.050 -0.045 0.000 0.893 75 N CB 0.206 38.651 38.487 -0.069 0.000 1.173 75 N HN 0.294 nan 8.380 nan 0.000 0.503 76 R N -0.272 120.245 120.500 0.028 0.000 2.148 76 R HA 0.095 4.429 4.340 -0.010 0.000 0.227 76 R C -0.054 176.293 176.300 0.078 0.000 1.103 76 R CA 0.748 56.879 56.100 0.052 0.000 0.983 76 R CB 0.247 30.591 30.300 0.073 0.000 0.874 76 R HN -0.040 nan 8.270 nan 0.000 0.451 77 S N 0.588 116.342 115.700 0.090 0.000 2.733 77 S HA 0.382 4.846 4.470 -0.010 0.000 0.307 77 S C -0.666 174.041 174.600 0.178 0.000 1.127 77 S CA -0.810 57.498 58.200 0.180 0.000 1.097 77 S CB 1.769 65.021 63.200 0.087 0.000 1.003 77 S HN 0.116 nan 8.310 nan 0.000 0.477 78 V N 1.200 121.233 119.914 0.198 0.000 3.130 78 V HA 0.849 4.963 4.120 -0.010 0.000 0.310 78 V C -1.253 174.874 176.094 0.056 0.000 1.158 78 V CA -1.197 61.171 62.300 0.113 0.000 1.029 78 V CB 1.844 33.658 31.823 -0.015 0.000 1.057 78 V HN 0.597 nan 8.190 nan 0.000 0.436 79 L N 1.945 123.140 121.223 -0.048 0.000 2.346 79 L HA 0.875 5.209 4.340 -0.010 0.000 0.276 79 L C -0.401 176.376 176.870 -0.155 0.000 1.006 79 L CA 0.036 54.742 54.840 -0.222 0.000 0.817 79 L CB 1.395 43.071 42.059 -0.638 0.000 1.272 79 L HN 0.958 nan 8.230 nan 0.000 0.421 80 K N 2.855 123.196 120.400 -0.099 0.000 2.499 80 K HA 0.869 5.183 4.320 -0.010 0.000 0.277 80 K C -0.380 176.239 176.600 0.032 0.000 1.025 80 K CA -0.617 55.670 56.287 0.000 0.000 0.900 80 K CB 1.837 34.327 32.500 -0.017 0.000 1.494 80 K HN 0.981 nan 8.250 nan 0.000 0.442 81 G N -0.035 108.811 108.800 0.077 0.000 2.527 81 G HA2 0.103 4.057 3.960 -0.010 0.000 0.227 81 G HA3 0.103 4.057 3.960 -0.010 0.000 0.227 81 G C 0.479 175.385 174.900 0.009 0.000 1.291 81 G CA -0.013 45.111 45.100 0.039 0.000 0.904 81 G HN 1.330 nan 8.290 nan 0.000 0.577 82 G N -0.430 108.348 108.800 -0.037 0.000 2.622 82 G HA2 -0.079 3.875 3.960 -0.010 0.000 0.307 82 G HA3 -0.079 3.875 3.960 -0.010 0.000 0.307 82 G C -0.369 174.447 174.900 -0.139 0.000 1.226 82 G CA 1.883 46.922 45.100 -0.102 0.000 0.997 82 G HN 1.608 nan 8.290 nan 0.000 0.551 83 P HA 0.327 nan 4.420 nan 0.000 0.262 83 P C -0.135 176.915 177.300 -0.417 0.000 1.304 83 P CA 0.031 62.895 63.100 -0.393 0.000 0.859 83 P CB 0.050 31.496 31.700 -0.424 0.000 1.310 84 F N 1.222 121.157 119.950 -0.025 0.000 2.379 84 F HA 0.280 4.801 4.527 -0.010 0.000 0.332 84 F C 1.956 177.778 175.800 0.037 0.000 1.096 84 F CA -0.461 57.552 58.000 0.021 0.000 1.105 84 F CB 0.999 40.007 39.000 0.014 0.000 1.189 84 F HN -0.165 nan 8.300 nan 0.000 0.515 85 S N -1.729 114.132 115.700 0.268 0.000 2.524 85 S HA 0.191 4.655 4.470 -0.010 0.000 0.222 85 S C -0.039 174.627 174.600 0.111 0.000 1.040 85 S CA -0.289 57.992 58.200 0.136 0.000 0.915 85 S CB -0.023 63.229 63.200 0.087 0.000 0.831 85 S HN 0.489 nan 8.310 nan 0.000 0.492 86 D N 2.220 122.711 120.400 0.152 0.000 2.277 86 D HA 0.422 5.056 4.640 -0.010 0.000 0.250 86 D C -0.695 175.609 176.300 0.007 0.000 1.032 86 D CA -0.094 53.909 54.000 0.005 0.000 0.947 86 D CB 1.761 42.478 40.800 -0.137 0.000 1.159 86 D HN 0.207 nan 8.370 nan 0.000 0.460 87 S N 0.538 116.166 115.700 -0.121 0.000 2.513 87 S HA 0.289 4.753 4.470 -0.010 0.000 0.276 87 S C -1.124 173.318 174.600 -0.263 0.000 1.254 87 S CA -0.481 57.650 58.200 -0.115 0.000 1.053 87 S CB -0.002 63.123 63.200 -0.125 0.000 0.958 87 S HN 0.193 nan 8.310 nan 0.000 0.491 88 Y N 3.027 123.129 120.300 -0.331 0.000 2.341 88 Y HA 0.449 4.992 4.550 -0.011 0.000 0.337 88 Y C 0.643 176.388 175.900 -0.258 0.000 1.014 88 Y CA -0.745 57.142 58.100 -0.354 0.000 1.111 88 Y CB 1.109 39.270 38.460 -0.498 0.000 1.194 88 Y HN 0.604 nan 8.280 nan 0.000 0.462 89 R N 3.753 124.085 120.500 -0.281 0.000 2.254 89 R HA 0.391 4.724 4.340 -0.010 0.000 0.318 89 R C -0.923 175.346 176.300 -0.052 0.000 1.031 89 R CA -0.905 55.019 56.100 -0.294 0.000 0.905 89 R CB 0.509 30.358 30.300 -0.753 0.000 1.050 89 R HN 0.739 nan 8.270 nan 0.000 0.456 90 L N 6.049 127.286 121.223 0.024 0.000 2.490 90 L HA 0.097 4.431 4.340 -0.010 0.000 0.274 90 L C -0.175 176.688 176.870 -0.012 0.000 1.201 90 L CA 0.862 55.562 54.840 -0.233 0.000 0.869 90 L CB 0.419 42.123 42.059 -0.591 0.000 1.123 90 L HN 0.851 nan 8.230 nan 0.000 0.484 91 F N 1.253 121.118 119.950 -0.141 0.000 2.912 91 F HA 0.441 4.961 4.527 -0.012 0.000 0.357 91 F C 0.002 175.914 175.800 0.187 0.000 1.003 91 F CA -0.098 57.981 58.000 0.131 0.000 1.132 91 F CB -0.197 38.984 39.000 0.301 0.000 1.055 91 F HN 0.551 nan 8.300 nan 0.000 0.572 92 Q N 0.933 120.411 119.800 -0.536 0.000 2.721 92 Q HA 0.436 4.770 4.340 -0.010 0.000 0.282 92 Q C -2.196 173.596 176.000 -0.347 0.000 0.932 92 Q CA -0.824 54.809 55.803 -0.285 0.000 0.816 92 Q CB 2.631 31.144 28.738 -0.375 0.000 1.506 92 Q HN 0.294 nan 8.270 nan 0.000 0.399 93 F N 1.033 120.843 119.950 -0.233 0.000 2.601 93 F HA 0.810 5.332 4.527 -0.008 0.000 0.309 93 F C -1.238 174.335 175.800 -0.378 0.000 1.089 93 F CA -0.453 57.313 58.000 -0.389 0.000 0.940 93 F CB 1.505 40.340 39.000 -0.275 0.000 1.273 93 F HN 0.727 nan 8.300 nan 0.000 0.450 94 H N -0.079 118.848 119.070 -0.239 0.000 2.918 94 H HA 0.646 5.197 4.556 -0.009 0.000 0.303 94 H C -2.206 172.748 175.328 -0.623 0.000 1.380 94 H CA -1.029 54.729 56.048 -0.484 0.000 1.134 94 H CB 1.771 31.320 29.762 -0.356 0.000 1.842 94 H HN 0.643 nan 8.280 nan 0.000 0.533 95 F N -0.419 119.457 119.950 -0.122 0.000 2.631 95 F HA 0.543 5.063 4.527 -0.011 0.000 0.328 95 F C 0.109 175.789 175.800 -0.200 0.000 1.067 95 F CA -0.687 57.279 58.000 -0.056 0.000 0.969 95 F CB 1.863 40.801 39.000 -0.103 0.000 1.332 95 F HN 0.414 nan 8.300 nan 0.000 0.490 96 H N -0.540 118.675 119.070 0.241 0.000 2.806 96 H HA 0.379 4.930 4.556 -0.008 0.000 0.367 96 H C -1.604 173.860 175.328 0.228 0.000 1.136 96 H CA -0.892 55.141 56.048 -0.025 0.000 1.178 96 H CB 2.463 32.217 29.762 -0.012 0.000 1.718 96 H HN 0.789 nan 8.280 nan 0.000 0.540 97 W N 1.095 122.525 121.300 0.217 0.000 3.018 97 W HA 0.692 5.340 4.660 -0.020 0.000 0.352 97 W C -0.879 175.748 176.519 0.181 0.000 1.230 97 W CA -1.272 56.200 57.345 0.212 0.000 1.162 97 W CB 0.490 30.108 29.460 0.264 0.000 1.483 97 W HN 0.720 nan 8.180 nan 0.000 0.584 98 G N -0.204 108.810 108.800 0.356 0.000 2.735 98 G HA2 0.426 4.380 3.960 -0.010 0.000 0.301 98 G HA3 0.426 4.380 3.960 -0.010 0.000 0.301 98 G C -0.075 174.959 174.900 0.223 0.000 1.279 98 G CA -0.512 44.710 45.100 0.203 0.000 1.019 98 G HN 0.576 nan 8.290 nan 0.000 0.497 99 S N -1.047 114.816 115.700 0.271 0.000 2.399 99 S HA 0.017 4.481 4.470 -0.010 0.000 0.231 99 S C 1.336 175.994 174.600 0.097 0.000 1.022 99 S CA 1.540 59.904 58.200 0.273 0.000 0.983 99 S CB -0.301 63.105 63.200 0.345 0.000 0.803 99 S HN 1.074 nan 8.310 nan 0.000 0.480 100 T N -1.325 113.142 114.554 -0.145 0.000 2.838 100 T HA 0.413 4.757 4.350 -0.010 0.000 0.292 100 T C 0.188 174.769 174.700 -0.198 0.000 1.113 100 T CA -0.911 61.133 62.100 -0.094 0.000 1.008 100 T CB 0.904 69.779 68.868 0.012 0.000 1.259 100 T HN -0.179 nan 8.240 nan 0.000 0.520 101 N N 0.645 119.302 118.700 -0.071 0.000 2.364 101 N HA -0.070 4.664 4.740 -0.010 0.000 0.183 101 N C 1.527 177.012 175.510 -0.041 0.000 1.022 101 N CA 0.663 53.690 53.050 -0.038 0.000 0.883 101 N CB -0.312 38.174 38.487 -0.001 0.000 0.965 101 N HN 0.592 nan 8.380 nan 0.000 0.438 102 E N 0.433 120.614 120.200 -0.033 0.000 2.209 102 E HA -0.130 4.214 4.350 -0.010 0.000 0.196 102 E C 0.372 177.030 176.600 0.098 0.000 0.993 102 E CA 1.148 57.578 56.400 0.049 0.000 0.819 102 E CB -0.211 29.572 29.700 0.140 0.000 0.745 102 E HN 0.759 nan 8.360 nan 0.000 0.477 103 H N -4.865 114.236 119.070 0.051 0.000 2.942 103 H HA 0.656 5.205 4.556 -0.011 0.000 0.316 103 H C 0.696 176.099 175.328 0.125 0.000 1.323 103 H CA -0.409 55.675 56.048 0.059 0.000 1.144 103 H CB 1.431 31.207 29.762 0.023 0.000 1.866 103 H HN -0.063 nan 8.280 nan 0.000 0.545 104 G N -0.238 108.689 108.800 0.211 0.000 3.382 104 G HA2 -0.105 3.849 3.960 -0.010 0.000 0.214 104 G HA3 -0.105 3.849 3.960 -0.010 0.000 0.214 104 G C 0.172 175.221 174.900 0.249 0.000 1.025 104 G CA 0.017 45.249 45.100 0.220 0.000 0.869 104 G HN 1.083 nan 8.290 nan 0.000 0.458 105 S N 0.368 116.218 115.700 0.250 0.000 2.608 105 S HA 0.588 5.052 4.470 -0.010 0.000 0.261 105 S C 0.818 175.514 174.600 0.160 0.000 1.314 105 S CA 0.641 58.991 58.200 0.250 0.000 0.992 105 S CB 1.947 65.341 63.200 0.323 0.000 0.935 105 S HN 0.346 nan 8.310 nan 0.000 0.564 106 E N 0.193 120.463 120.200 0.118 0.000 2.152 106 E HA 0.069 4.413 4.350 -0.010 0.000 0.195 106 E C -0.106 176.441 176.600 -0.088 0.000 0.934 106 E CA 0.337 56.722 56.400 -0.025 0.000 0.869 106 E CB -0.160 29.467 29.700 -0.123 0.000 0.842 106 E HN 0.747 nan 8.360 nan 0.000 0.472 107 H N 0.702 119.776 119.070 0.007 0.000 2.607 107 H HA 0.176 4.726 4.556 -0.011 0.000 0.367 107 H C 0.076 175.434 175.328 0.051 0.000 1.181 107 H CA 0.458 56.491 56.048 -0.025 0.000 1.402 107 H CB 1.006 30.755 29.762 -0.021 0.000 1.474 107 H HN 0.015 nan 8.280 nan 0.000 0.596 108 T N -1.201 113.419 114.554 0.110 0.000 2.906 108 T HA 0.619 4.963 4.350 -0.010 0.000 0.295 108 T C -1.022 173.707 174.700 0.048 0.000 1.061 108 T CA -0.994 61.174 62.100 0.114 0.000 1.000 108 T CB 1.138 70.025 68.868 0.030 0.000 1.103 108 T HN 0.280 nan 8.240 nan 0.000 0.486 109 V N 2.440 122.416 119.914 0.104 0.000 2.407 109 V HA 0.384 4.498 4.120 -0.010 0.000 0.291 109 V C -0.364 175.739 176.094 0.016 0.000 1.018 109 V CA -0.625 61.672 62.300 -0.004 0.000 0.842 109 V CB 0.953 32.830 31.823 0.090 0.000 0.996 109 V HN 1.136 nan 8.190 nan 0.000 0.426 110 D N 4.391 124.759 120.400 -0.054 0.000 2.708 110 D HA -0.206 4.428 4.640 -0.010 0.000 0.236 110 D C 1.376 177.664 176.300 -0.020 0.000 1.146 110 D CA 1.675 55.657 54.000 -0.030 0.000 0.662 110 D CB -0.973 39.833 40.800 0.010 0.000 1.059 110 D HN 1.407 nan 8.370 nan 0.000 0.428 111 G N -2.081 106.699 108.800 -0.033 0.000 2.212 111 G HA2 -0.364 3.590 3.960 -0.010 0.000 0.266 111 G HA3 -0.364 3.590 3.960 -0.010 0.000 0.266 111 G C 0.484 175.363 174.900 -0.035 0.000 0.978 111 G CA 0.331 45.410 45.100 -0.035 0.000 0.632 111 G HN 0.615 nan 8.290 nan 0.000 0.537 112 V N 1.607 121.505 119.914 -0.027 0.000 2.488 112 V HA 0.379 4.493 4.120 -0.010 0.000 0.277 112 V C 0.678 176.684 176.094 -0.148 0.000 1.046 112 V CA 0.043 62.278 62.300 -0.107 0.000 0.986 112 V CB 1.332 33.080 31.823 -0.125 0.000 0.989 112 V HN 0.333 nan 8.190 nan 0.000 0.475 113 K N 4.586 124.864 120.400 -0.203 0.000 2.156 113 K HA 0.544 4.858 4.320 -0.010 0.000 0.271 113 K C -1.167 175.255 176.600 -0.296 0.000 0.995 113 K CA -0.416 55.804 56.287 -0.111 0.000 0.890 113 K CB 1.354 33.851 32.500 -0.005 0.000 1.073 113 K HN 0.514 nan 8.250 nan 0.000 0.454 114 Y N -0.217 120.151 120.300 0.113 0.000 2.565 114 Y HA 0.090 4.634 4.550 -0.011 0.000 0.325 114 Y C 1.662 177.639 175.900 0.129 0.000 1.221 114 Y CA -0.324 57.848 58.100 0.120 0.000 1.316 114 Y CB 1.457 40.000 38.460 0.138 0.000 1.404 114 Y HN 0.589 nan 8.280 nan 0.000 0.527 115 S N -0.042 115.828 115.700 0.284 0.000 2.436 115 S HA 0.307 4.771 4.470 -0.010 0.000 0.228 115 S C 0.247 175.014 174.600 0.278 0.000 1.014 115 S CA 0.843 59.167 58.200 0.206 0.000 0.950 115 S CB -0.082 63.217 63.200 0.164 0.000 0.784 115 S HN 0.658 nan 8.310 nan 0.000 0.504 116 A N 0.336 123.361 122.820 0.340 0.000 2.536 116 A HA 0.754 5.068 4.320 -0.010 0.000 0.293 116 A C -1.530 176.280 177.584 0.377 0.000 1.119 116 A CA -0.697 51.587 52.037 0.412 0.000 0.654 116 A CB 1.189 20.498 19.000 0.514 0.000 1.291 116 A HN 0.133 nan 8.150 nan 0.000 0.439 117 E N -0.443 119.990 120.200 0.389 0.000 2.321 117 E HA 0.527 4.870 4.350 -0.010 0.000 0.278 117 E C -2.090 174.646 176.600 0.226 0.000 0.902 117 E CA -0.635 55.931 56.400 0.277 0.000 0.758 117 E CB 1.975 31.790 29.700 0.191 0.000 1.213 117 E HN 0.799 nan 8.360 nan 0.000 0.426 118 L N 4.077 125.405 121.223 0.175 0.000 2.295 118 L HA 0.469 4.803 4.340 -0.010 0.000 0.285 118 L C -1.524 175.358 176.870 0.020 0.000 1.035 118 L CA -0.084 54.731 54.840 -0.042 0.000 0.806 118 L CB 1.105 43.175 42.059 0.018 0.000 1.214 118 L HN 0.628 nan 8.230 nan 0.000 0.426 119 H N 3.899 122.849 119.070 -0.200 0.000 2.589 119 H HA 0.597 5.147 4.556 -0.010 0.000 0.335 119 H C -1.145 173.957 175.328 -0.376 0.000 1.019 119 H CA -1.145 54.783 56.048 -0.200 0.000 1.213 119 H CB 1.895 31.524 29.762 -0.222 0.000 1.472 119 H HN 0.434 nan 8.280 nan 0.000 0.508 120 V N 2.995 122.832 119.914 -0.129 0.000 2.350 120 V HA 0.482 4.596 4.120 -0.010 0.000 0.285 120 V C 0.054 175.904 176.094 -0.407 0.000 1.014 120 V CA -0.689 61.449 62.300 -0.271 0.000 0.831 120 V CB 0.997 32.727 31.823 -0.155 0.000 1.000 120 V HN 0.850 nan 8.190 nan 0.000 0.433 121 A N 4.311 126.721 122.820 -0.683 0.000 2.312 121 A HA 0.908 5.222 4.320 -0.010 0.000 0.326 121 A C -0.705 176.376 177.584 -0.839 0.000 1.172 121 A CA -0.343 51.285 52.037 -0.681 0.000 0.821 121 A CB 0.580 19.120 19.000 -0.767 0.000 1.166 121 A HN 0.974 nan 8.150 nan 0.000 0.493 122 H N 0.273 119.358 119.070 0.025 0.000 2.895 122 H HA 0.672 5.222 4.556 -0.009 0.000 0.373 122 H C -0.895 174.763 175.328 0.550 0.000 1.174 122 H CA -0.649 55.572 56.048 0.288 0.000 1.144 122 H CB 1.105 30.894 29.762 0.045 0.000 1.793 122 H HN 0.886 nan 8.280 nan 0.000 0.551 123 W N 0.626 122.186 121.300 0.433 0.000 2.761 123 W HA 0.433 5.086 4.660 -0.011 0.000 0.340 123 W C -0.752 175.750 176.519 -0.028 0.000 1.072 123 W CA -0.889 56.569 57.345 0.189 0.000 1.215 123 W CB 1.109 30.531 29.460 -0.064 0.000 1.420 123 W HN 0.473 nan 8.180 nan 0.000 0.519 124 N N 2.241 120.954 118.700 0.022 0.000 2.410 124 N HA -0.047 4.686 4.740 -0.010 0.000 0.281 124 N C 1.130 176.544 175.510 -0.161 0.000 1.241 124 N CA 0.576 53.307 53.050 -0.533 0.000 0.998 124 N CB 0.602 38.860 38.487 -0.381 0.000 1.376 124 N HN 0.466 nan 8.380 nan 0.000 0.490 125 S N 1.677 117.064 115.700 -0.522 0.000 2.562 125 S HA 0.044 4.508 4.470 -0.010 0.000 0.221 125 S C 1.656 176.114 174.600 -0.238 0.000 0.975 125 S CA 0.301 58.241 58.200 -0.433 0.000 0.918 125 S CB 0.191 62.926 63.200 -0.775 0.000 0.772 125 S HN 0.451 nan 8.310 nan 0.000 0.531 126 A N 2.145 124.780 122.820 -0.309 0.000 1.970 126 A HA 0.187 4.501 4.320 -0.010 0.000 0.216 126 A C 2.136 179.564 177.584 -0.261 0.000 1.170 126 A CA 0.794 52.682 52.037 -0.247 0.000 0.645 126 A CB -0.143 18.708 19.000 -0.248 0.000 0.816 126 A HN 0.550 nan 8.150 nan 0.000 0.447 127 K N -2.300 117.855 120.400 -0.408 0.000 2.365 127 K HA 0.226 4.540 4.320 -0.010 0.000 0.195 127 K C -0.646 175.517 176.600 -0.728 0.000 1.079 127 K CA 0.114 56.017 56.287 -0.639 0.000 0.979 127 K CB 0.360 32.272 32.500 -0.980 0.000 0.929 127 K HN 0.463 nan 8.250 nan 0.000 0.523 128 Y N -0.323 120.008 120.300 0.053 0.000 2.587 128 Y HA 0.252 4.796 4.550 -0.010 0.000 0.337 128 Y C 1.199 177.218 175.900 0.199 0.000 1.065 128 Y CA -1.196 56.960 58.100 0.092 0.000 1.126 128 Y CB 1.745 40.248 38.460 0.072 0.000 1.279 128 Y HN -0.248 nan 8.280 nan 0.000 0.489 129 S N -0.279 115.572 115.700 0.252 0.000 2.517 129 S HA 0.138 4.602 4.470 -0.010 0.000 0.214 129 S C 0.037 174.648 174.600 0.018 0.000 0.991 129 S CA 0.420 58.724 58.200 0.173 0.000 0.906 129 S CB -0.051 63.193 63.200 0.074 0.000 0.789 129 S HN 0.651 nan 8.310 nan 0.000 0.513 130 S N -0.170 115.300 115.700 -0.384 0.000 2.615 130 S HA 0.475 4.939 4.470 -0.010 0.000 0.269 130 S C 0.156 173.858 174.600 -1.496 0.000 1.161 130 S CA -0.803 56.815 58.200 -0.970 0.000 0.817 130 S CB 0.764 63.687 63.200 -0.462 0.000 1.131 130 S HN -0.003 nan 8.310 nan 0.000 0.467 131 L N 1.676 121.890 121.223 -1.682 0.000 2.056 131 L HA 0.249 4.583 4.340 -0.010 0.000 0.207 131 L C 2.640 179.083 176.870 -0.712 0.000 1.078 131 L CA 2.678 56.677 54.840 -1.401 0.000 0.749 131 L CB -1.371 39.962 42.059 -1.210 0.000 0.901 131 L HN 0.985 nan 8.230 nan 0.000 0.433 132 A N -0.681 121.823 122.820 -0.527 0.000 1.908 132 A HA -0.293 4.021 4.320 -0.010 0.000 0.218 132 A C 2.358 179.760 177.584 -0.304 0.000 1.181 132 A CA 2.036 53.883 52.037 -0.317 0.000 0.627 132 A CB -0.745 18.116 19.000 -0.231 0.000 0.818 132 A HN 0.670 nan 8.150 nan 0.000 0.445 133 E N -0.403 119.590 120.200 -0.345 0.000 2.046 133 E HA -0.038 4.306 4.350 -0.010 0.000 0.190 133 E C 2.173 178.494 176.600 -0.465 0.000 0.982 133 E CA 0.859 57.067 56.400 -0.319 0.000 0.800 133 E CB -0.251 29.322 29.700 -0.211 0.000 0.756 133 E HN 0.500 nan 8.360 nan 0.000 0.449 134 A N 1.328 123.865 122.820 -0.473 0.000 1.972 134 A HA -0.078 4.235 4.320 -0.010 0.000 0.219 134 A C 2.396 179.782 177.584 -0.330 0.000 1.169 134 A CA 1.619 53.370 52.037 -0.477 0.000 0.635 134 A CB -0.750 18.224 19.000 -0.044 0.000 0.810 134 A HN 0.417 nan 8.150 nan 0.000 0.446 135 A N 0.315 122.970 122.820 -0.275 0.000 1.997 135 A HA -0.158 4.156 4.320 -0.010 0.000 0.221 135 A C 2.246 179.737 177.584 -0.156 0.000 1.172 135 A CA 2.382 54.340 52.037 -0.131 0.000 0.645 135 A CB -0.747 18.218 19.000 -0.059 0.000 0.813 135 A HN 1.122 nan 8.150 nan 0.000 0.454 136 S N -1.778 113.688 115.700 -0.390 0.000 2.554 136 S HA 0.246 4.710 4.470 -0.010 0.000 0.226 136 S C 0.319 174.703 174.600 -0.360 0.000 0.980 136 S CA -0.545 57.302 58.200 -0.588 0.000 0.939 136 S CB 0.245 62.953 63.200 -0.820 0.000 0.832 136 S HN 0.298 nan 8.310 nan 0.000 0.486 137 K N 1.548 121.759 120.400 -0.316 0.000 2.172 137 K HA 0.571 4.885 4.320 -0.010 0.000 0.276 137 K C 1.232 177.794 176.600 -0.063 0.000 1.013 137 K CA 0.163 56.307 56.287 -0.238 0.000 0.913 137 K CB 1.249 33.460 32.500 -0.482 0.000 1.055 137 K HN 0.144 nan 8.250 nan 0.000 0.461 138 A N 2.334 125.156 122.820 0.004 0.000 1.948 138 A HA -0.198 4.115 4.320 -0.010 0.000 0.220 138 A C 0.984 178.638 177.584 0.116 0.000 1.177 138 A CA 2.223 54.296 52.037 0.059 0.000 0.636 138 A CB -0.317 18.723 19.000 0.067 0.000 0.815 138 A HN 0.789 nan 8.150 nan 0.000 0.449 139 D N -1.900 118.606 120.400 0.177 0.000 2.501 139 D HA 0.239 4.873 4.640 -0.010 0.000 0.226 139 D C 1.205 177.728 176.300 0.372 0.000 1.198 139 D CA 0.559 54.725 54.000 0.276 0.000 0.830 139 D CB -0.672 40.295 40.800 0.278 0.000 1.014 139 D HN 0.215 nan 8.370 nan 0.000 0.496 140 G N 0.366 109.316 108.800 0.251 0.000 2.408 140 G HA2 0.125 4.079 3.960 -0.010 0.000 0.215 140 G HA3 0.125 4.079 3.960 -0.010 0.000 0.215 140 G C 0.695 175.802 174.900 0.344 0.000 1.156 140 G CA 0.276 45.518 45.100 0.236 0.000 0.793 140 G HN 0.274 nan 8.290 nan 0.000 0.535 141 L N -0.192 121.195 121.223 0.275 0.000 2.341 141 L HA 0.769 5.103 4.340 -0.010 0.000 0.267 141 L C -0.538 176.339 176.870 0.012 0.000 1.009 141 L CA -1.143 53.842 54.840 0.242 0.000 0.819 141 L CB 2.441 44.574 42.059 0.123 0.000 1.323 141 L HN 0.035 nan 8.230 nan 0.000 0.425 142 A N 1.913 124.655 122.820 -0.130 0.000 2.375 142 A HA 0.779 5.093 4.320 -0.010 0.000 0.295 142 A C -1.185 176.247 177.584 -0.253 0.000 1.066 142 A CA -0.447 51.322 52.037 -0.446 0.000 0.722 142 A CB 1.612 19.877 19.000 -1.225 0.000 1.206 142 A HN 0.353 nan 8.150 nan 0.000 0.435 143 V N 3.885 123.517 119.914 -0.470 0.000 2.531 143 V HA 0.418 4.532 4.120 -0.010 0.000 0.301 143 V C -0.271 175.653 176.094 -0.284 0.000 1.034 143 V CA -0.327 61.676 62.300 -0.494 0.000 0.865 143 V CB 1.663 32.816 31.823 -1.116 0.000 0.995 143 V HN 0.797 nan 8.190 nan 0.000 0.424 144 I N 3.649 124.197 120.570 -0.038 0.000 2.365 144 I HA 0.588 4.751 4.170 -0.010 0.000 0.291 144 I C 0.872 177.119 176.117 0.216 0.000 1.004 144 I CA 0.085 61.435 61.300 0.083 0.000 1.311 144 I CB 1.443 39.493 38.000 0.085 0.000 1.401 144 I HN 0.749 nan 8.210 nan 0.000 0.491 145 G N 5.576 114.569 108.800 0.323 0.000 2.416 145 G HA2 0.610 4.564 3.960 -0.010 0.000 0.324 145 G HA3 0.610 4.564 3.960 -0.010 0.000 0.324 145 G C -1.081 173.978 174.900 0.266 0.000 1.194 145 G CA -0.313 45.047 45.100 0.432 0.000 0.922 145 G HN 0.353 nan 8.290 nan 0.000 0.467 146 V N 3.581 123.639 119.914 0.241 0.000 2.483 146 V HA 0.357 4.471 4.120 -0.010 0.000 0.297 146 V C 0.147 176.337 176.094 0.159 0.000 1.027 146 V CA -0.686 61.710 62.300 0.160 0.000 0.855 146 V CB 1.475 33.373 31.823 0.126 0.000 0.995 146 V HN 0.648 nan 8.190 nan 0.000 0.424 147 L N 5.429 126.704 121.223 0.086 0.000 2.380 147 L HA 0.453 4.787 4.340 -0.010 0.000 0.273 147 L C 0.011 176.898 176.870 0.028 0.000 1.138 147 L CA 0.200 55.054 54.840 0.024 0.000 0.832 147 L CB 0.660 42.567 42.059 -0.252 0.000 1.124 147 L HN 0.530 nan 8.230 nan 0.000 0.454 148 M N 4.470 124.163 119.600 0.155 0.000 2.114 148 M HA 0.323 4.796 4.480 -0.010 0.000 0.332 148 M C -0.390 176.055 176.300 0.242 0.000 1.014 148 M CA -0.231 55.186 55.300 0.195 0.000 0.956 148 M CB 1.505 34.273 32.600 0.280 0.000 1.551 148 M HN 0.383 nan 8.290 nan 0.000 0.427 149 K N 3.154 123.677 120.400 0.206 0.000 2.234 149 K HA 0.398 4.712 4.320 -0.010 0.000 0.277 149 K C -0.724 175.984 176.600 0.180 0.000 1.038 149 K CA -0.488 55.974 56.287 0.291 0.000 0.888 149 K CB 1.432 34.100 32.500 0.280 0.000 1.091 149 K HN 0.564 nan 8.250 nan 0.000 0.467 150 V N 4.687 124.697 119.914 0.159 0.000 2.599 150 V HA 0.331 4.445 4.120 -0.010 0.000 0.300 150 V C 0.512 176.649 176.094 0.073 0.000 1.034 150 V CA 1.758 64.113 62.300 0.092 0.000 1.115 150 V CB 0.266 32.129 31.823 0.066 0.000 0.934 150 V HN 1.089 nan 8.190 nan 0.000 0.485 151 G N 5.117 113.946 108.800 0.048 0.000 2.623 151 G HA2 0.178 4.132 3.960 -0.010 0.000 0.085 151 G HA3 0.178 4.132 3.960 -0.010 0.000 0.085 151 G C -0.539 174.373 174.900 0.021 0.000 1.116 151 G CA -0.508 44.614 45.100 0.038 0.000 1.200 151 G HN 0.612 nan 8.290 nan 0.000 0.556 152 E N 0.814 121.027 120.200 0.022 0.000 2.398 152 E HA 0.458 4.802 4.350 -0.010 0.000 0.263 152 E C 0.573 177.177 176.600 0.007 0.000 1.046 152 E CA 0.151 56.558 56.400 0.012 0.000 0.908 152 E CB 1.227 30.936 29.700 0.016 0.000 0.963 152 E HN 0.687 nan 8.360 nan 0.000 0.431 153 A N 3.290 126.106 122.820 -0.006 0.000 2.531 153 A HA -0.036 4.278 4.320 -0.010 0.000 0.236 153 A C 0.248 177.832 177.584 0.001 0.000 1.062 153 A CA -0.136 51.891 52.037 -0.018 0.000 0.760 153 A CB 0.123 19.106 19.000 -0.028 0.000 0.995 153 A HN 0.548 nan 8.150 nan 0.000 0.501 154 N N 2.970 121.672 118.700 0.004 0.000 2.485 154 N HA 0.260 4.994 4.740 -0.010 0.000 0.243 154 N C -1.682 173.852 175.510 0.041 0.000 0.987 154 N CA -2.189 50.882 53.050 0.035 0.000 0.940 154 N CB 1.440 39.962 38.487 0.059 0.000 1.122 154 N HN 0.321 nan 8.380 nan 0.000 0.509 155 P HA -0.127 nan 4.420 nan 0.000 0.220 155 P C 0.451 177.807 177.300 0.093 0.000 1.148 155 P CA 1.138 64.270 63.100 0.053 0.000 0.803 155 P CB 0.502 32.230 31.700 0.046 0.000 0.782 156 K N -0.404 120.067 120.400 0.119 0.000 2.442 156 K HA 0.026 4.340 4.320 -0.010 0.000 0.198 156 K C 1.928 178.679 176.600 0.252 0.000 1.042 156 K CA 0.582 56.980 56.287 0.185 0.000 0.958 156 K CB -0.337 32.265 32.500 0.170 0.000 0.766 156 K HN 0.247 nan 8.250 nan 0.000 0.474 157 L N 0.193 121.527 121.223 0.185 0.000 2.567 157 L HA -0.019 4.314 4.340 -0.010 0.000 0.225 157 L C 2.217 179.164 176.870 0.129 0.000 1.119 157 L CA 0.030 54.985 54.840 0.191 0.000 0.871 157 L CB -0.025 42.095 42.059 0.101 0.000 1.036 157 L HN 0.092 nan 8.230 nan 0.000 0.459 158 Q N 1.372 121.233 119.800 0.101 0.000 2.062 158 Q HA -0.297 4.037 4.340 -0.010 0.000 0.209 158 Q C 2.153 178.190 176.000 0.063 0.000 0.996 158 Q CA 2.031 57.870 55.803 0.060 0.000 0.859 158 Q CB -0.110 28.662 28.738 0.057 0.000 0.920 158 Q HN 0.291 nan 8.270 nan 0.000 0.415 159 K N -1.010 119.441 120.400 0.085 0.000 2.057 159 K HA -0.117 4.196 4.320 -0.010 0.000 0.207 159 K C 1.870 178.566 176.600 0.160 0.000 1.049 159 K CA 1.424 57.736 56.287 0.043 0.000 0.931 159 K CB -0.036 32.425 32.500 -0.065 0.000 0.714 159 K HN 0.159 nan 8.250 nan 0.000 0.440 160 V N 1.865 121.906 119.914 0.213 0.000 2.261 160 V HA -0.264 3.850 4.120 -0.010 0.000 0.246 160 V C 2.372 178.531 176.094 0.109 0.000 1.047 160 V CA 1.644 64.106 62.300 0.270 0.000 1.015 160 V CB -0.405 31.653 31.823 0.390 0.000 0.642 160 V HN 0.319 nan 8.190 nan 0.000 0.446 161 L N -0.080 121.173 121.223 0.050 0.000 2.042 161 L HA -0.208 4.126 4.340 -0.010 0.000 0.210 161 L C 2.319 179.149 176.870 -0.067 0.000 1.076 161 L CA 1.641 56.442 54.840 -0.064 0.000 0.749 161 L CB -0.790 41.202 42.059 -0.111 0.000 0.893 161 L HN 0.361 nan 8.230 nan 0.000 0.432 162 D N 0.023 120.412 120.400 -0.019 0.000 2.310 162 D HA -0.097 4.536 4.640 -0.010 0.000 0.212 162 D C 2.049 178.341 176.300 -0.013 0.000 0.965 162 D CA 1.246 55.233 54.000 -0.022 0.000 0.879 162 D CB 0.175 40.969 40.800 -0.009 0.000 0.921 162 D HN 0.345 nan 8.370 nan 0.000 0.510 163 A N 0.298 123.133 122.820 0.025 0.000 2.072 163 A HA 0.050 4.364 4.320 -0.010 0.000 0.216 163 A C 2.256 179.804 177.584 -0.060 0.000 1.156 163 A CA 0.054 52.117 52.037 0.044 0.000 0.701 163 A CB -0.353 18.790 19.000 0.239 0.000 0.816 163 A HN 0.153 nan 8.150 nan 0.000 0.458 164 L N -0.022 121.113 121.223 -0.147 0.000 2.079 164 L HA -0.274 4.060 4.340 -0.010 0.000 0.210 164 L C 2.698 179.484 176.870 -0.141 0.000 1.081 164 L CA 1.637 56.342 54.840 -0.224 0.000 0.752 164 L CB -0.690 41.195 42.059 -0.290 0.000 0.896 164 L HN 0.606 nan 8.230 nan 0.000 0.433 165 Q N 0.463 120.203 119.800 -0.099 0.000 2.439 165 Q HA -0.119 4.215 4.340 -0.010 0.000 0.211 165 Q C 1.695 177.661 176.000 -0.057 0.000 0.978 165 Q CA 1.574 57.333 55.803 -0.073 0.000 0.897 165 Q CB -0.584 28.119 28.738 -0.058 0.000 0.956 165 Q HN 0.393 nan 8.270 nan 0.000 0.483 166 A N 0.921 123.709 122.820 -0.054 0.000 2.267 166 A HA 0.351 4.665 4.320 -0.010 0.000 0.213 166 A C 1.211 178.770 177.584 -0.042 0.000 1.192 166 A CA 0.243 52.258 52.037 -0.037 0.000 0.851 166 A CB -0.050 18.939 19.000 -0.018 0.000 0.881 166 A HN 0.570 nan 8.150 nan 0.000 0.494 167 I N -5.401 115.130 120.570 -0.064 0.000 3.007 167 I HA 0.357 4.520 4.170 -0.010 0.000 0.333 167 I C 0.553 176.627 176.117 -0.071 0.000 1.489 167 I CA -0.541 60.721 61.300 -0.064 0.000 0.906 167 I CB 0.555 38.511 38.000 -0.072 0.000 1.702 167 I HN -0.266 nan 8.210 nan 0.000 0.548 168 K N 1.609 121.972 120.400 -0.062 0.000 2.103 168 K HA -0.013 4.301 4.320 -0.010 0.000 0.207 168 K C 1.001 177.578 176.600 -0.038 0.000 1.048 168 K CA 1.560 57.814 56.287 -0.055 0.000 0.930 168 K CB -0.379 32.094 32.500 -0.046 0.000 0.716 168 K HN 0.720 nan 8.250 nan 0.000 0.444 169 T N -1.417 113.116 114.554 -0.035 0.000 2.940 169 T HA 0.318 4.662 4.350 -0.010 0.000 0.288 169 T C -0.145 174.533 174.700 -0.037 0.000 1.033 169 T CA -1.036 61.046 62.100 -0.030 0.000 1.033 169 T CB 2.324 71.176 68.868 -0.026 0.000 1.079 169 T HN -0.051 nan 8.240 nan 0.000 0.496 170 K N 0.371 120.746 120.400 -0.040 0.000 2.504 170 K HA 0.266 4.580 4.320 -0.010 0.000 0.278 170 K C 1.457 178.026 176.600 -0.052 0.000 1.025 170 K CA 1.459 57.712 56.287 -0.056 0.000 1.093 170 K CB -0.755 31.709 32.500 -0.060 0.000 0.873 170 K HN 1.097 nan 8.250 nan 0.000 0.483 171 G N 3.355 112.119 108.800 -0.061 0.000 2.284 171 G HA2 -0.272 3.682 3.960 -0.010 0.000 0.230 171 G HA3 -0.272 3.682 3.960 -0.010 0.000 0.230 171 G C -0.239 174.638 174.900 -0.038 0.000 1.021 171 G CA 0.057 45.128 45.100 -0.049 0.000 0.619 171 G HN 0.608 nan 8.290 nan 0.000 0.510 172 K N 1.488 121.865 120.400 -0.037 0.000 2.382 172 K HA 0.430 4.743 4.320 -0.010 0.000 0.275 172 K C 0.747 177.330 176.600 -0.028 0.000 1.009 172 K CA 0.453 56.722 56.287 -0.030 0.000 0.970 172 K CB 0.397 32.878 32.500 -0.031 0.000 0.934 172 K HN 0.723 nan 8.250 nan 0.000 0.479 173 R N -0.167 120.322 120.500 -0.018 0.000 2.739 173 R HA 0.791 5.125 4.340 -0.010 0.000 0.271 173 R C -1.706 174.594 176.300 0.000 0.000 1.010 173 R CA -1.118 54.975 56.100 -0.011 0.000 0.897 173 R CB 1.842 32.139 30.300 -0.006 0.000 1.236 173 R HN 0.559 nan 8.270 nan 0.000 0.466 174 A N 1.678 124.506 122.820 0.014 0.000 2.594 174 A HA 0.672 4.986 4.320 -0.010 0.000 0.295 174 A C -2.928 174.691 177.584 0.058 0.000 1.071 174 A CA -1.744 50.310 52.037 0.029 0.000 0.685 174 A CB 2.023 21.040 19.000 0.028 0.000 1.285 174 A HN 0.535 nan 8.150 nan 0.000 0.405 175 P HA 0.368 nan 4.420 nan 0.000 0.268 175 P C -1.105 176.266 177.300 0.119 0.000 1.205 175 P CA 0.552 63.689 63.100 0.062 0.000 0.771 175 P CB 0.097 31.814 31.700 0.028 0.000 0.858 176 F N 3.166 123.081 119.950 -0.058 0.000 2.902 176 F HA 0.364 4.885 4.527 -0.011 0.000 0.368 176 F C -0.369 175.398 175.800 -0.055 0.000 1.202 176 F CA -0.052 57.908 58.000 -0.066 0.000 1.109 176 F CB 0.802 39.736 39.000 -0.109 0.000 1.418 176 F HN 0.254 nan 8.300 nan 0.000 0.527 177 T N 0.723 115.163 114.554 -0.190 0.000 2.910 177 T HA 0.377 4.721 4.350 -0.010 0.000 0.287 177 T C -0.013 174.650 174.700 -0.062 0.000 1.050 177 T CA -0.921 61.137 62.100 -0.071 0.000 1.011 177 T CB 1.509 70.363 68.868 -0.024 0.000 1.195 177 T HN 0.571 nan 8.240 nan 0.000 0.540 178 N N -0.211 118.523 118.700 0.057 0.000 2.671 178 N HA -0.182 4.552 4.740 -0.010 0.000 0.261 178 N C -1.382 174.249 175.510 0.202 0.000 1.053 178 N CA 0.418 53.529 53.050 0.101 0.000 0.732 178 N CB -1.659 36.856 38.487 0.046 0.000 0.887 178 N HN 0.710 nan 8.380 nan 0.000 0.546 179 F N 0.805 120.826 119.950 0.118 0.000 2.574 179 F HA 0.393 4.915 4.527 -0.007 0.000 0.313 179 F C -1.011 175.003 175.800 0.357 0.000 1.130 179 F CA -1.277 56.855 58.000 0.220 0.000 0.936 179 F CB 1.482 40.666 39.000 0.307 0.000 1.219 179 F HN 0.089 nan 8.300 nan 0.000 0.445 180 D N 7.894 127.991 120.400 -0.505 0.000 2.427 180 D HA 0.356 4.990 4.640 -0.010 0.000 0.226 180 D C -1.980 173.926 176.300 -0.656 0.000 1.076 180 D CA -2.441 51.374 54.000 -0.308 0.000 0.849 180 D CB 2.185 42.901 40.800 -0.140 0.000 1.052 180 D HN 0.278 nan 8.370 nan 0.000 0.515 181 P HA -0.106 nan 4.420 nan 0.000 0.234 181 P C 1.055 178.292 177.300 -0.105 0.000 1.167 181 P CA 0.448 63.362 63.100 -0.310 0.000 0.763 181 P CB 0.129 31.637 31.700 -0.320 0.000 0.835 182 S N -0.377 115.373 115.700 0.083 0.000 2.474 182 S HA -0.101 4.363 4.470 -0.010 0.000 0.235 182 S C 1.782 176.354 174.600 -0.047 0.000 0.997 182 S CA 1.518 59.739 58.200 0.034 0.000 0.949 182 S CB -1.853 61.292 63.200 -0.092 0.000 0.766 182 S HN 0.319 nan 8.310 nan 0.000 0.517 183 T N -0.045 114.451 114.554 -0.096 0.000 3.113 183 T HA 0.232 4.576 4.350 -0.010 0.000 0.263 183 T C 1.442 176.152 174.700 0.017 0.000 1.143 183 T CA 0.429 62.497 62.100 -0.053 0.000 1.090 183 T CB -0.533 68.288 68.868 -0.078 0.000 0.922 183 T HN 0.447 nan 8.240 nan 0.000 0.521 184 L N -0.153 121.080 121.223 0.016 0.000 2.554 184 L HA 0.410 4.744 4.340 -0.010 0.000 0.225 184 L C 0.818 177.720 176.870 0.054 0.000 1.104 184 L CA -0.135 54.750 54.840 0.074 0.000 0.866 184 L CB -0.149 41.947 42.059 0.062 0.000 1.047 184 L HN 0.228 nan 8.230 nan 0.000 0.468 185 L N 1.420 122.654 121.223 0.019 0.000 2.436 185 L HA 0.219 4.553 4.340 -0.010 0.000 0.265 185 L C -1.748 175.131 176.870 0.015 0.000 1.168 185 L CA -1.743 53.108 54.840 0.018 0.000 0.815 185 L CB 0.017 42.075 42.059 -0.002 0.000 1.109 185 L HN -0.127 nan 8.230 nan 0.000 0.462 186 P HA 0.048 nan 4.420 nan 0.000 0.272 186 P C 0.387 177.677 177.300 -0.017 0.000 1.240 186 P CA -0.423 62.676 63.100 -0.001 0.000 0.791 186 P CB 0.863 32.555 31.700 -0.012 0.000 0.978 187 S N 0.085 115.772 115.700 -0.021 0.000 2.383 187 S HA -0.095 4.369 4.470 -0.010 0.000 0.229 187 S C 1.156 175.732 174.600 -0.040 0.000 1.030 187 S CA 0.909 59.092 58.200 -0.028 0.000 1.002 187 S CB -0.747 62.437 63.200 -0.026 0.000 0.829 187 S HN 0.607 nan 8.310 nan 0.000 0.467 188 S N 0.047 115.715 115.700 -0.054 0.000 2.489 188 S HA 0.584 5.048 4.470 -0.010 0.000 0.291 188 S C -0.009 174.553 174.600 -0.063 0.000 1.151 188 S CA -0.936 57.223 58.200 -0.070 0.000 1.082 188 S CB 0.868 64.002 63.200 -0.109 0.000 1.019 188 S HN 0.426 nan 8.310 nan 0.000 0.492 189 L N 3.250 124.452 121.223 -0.035 0.000 2.928 189 L HA 0.333 4.666 4.340 -0.010 0.000 0.246 189 L C -0.111 176.816 176.870 0.095 0.000 1.239 189 L CA -0.366 54.482 54.840 0.014 0.000 1.035 189 L CB -0.098 41.969 42.059 0.013 0.000 1.360 189 L HN 0.561 nan 8.230 nan 0.000 0.529 190 D N 1.685 122.057 120.400 -0.047 0.000 2.443 190 D HA 0.267 4.901 4.640 -0.010 0.000 0.239 190 D C -0.192 176.075 176.300 -0.055 0.000 1.136 190 D CA 0.727 54.656 54.000 -0.118 0.000 0.879 190 D CB 1.019 41.518 40.800 -0.502 0.000 1.195 190 D HN 0.038 nan 8.370 nan 0.000 0.443 191 F N -1.093 118.816 119.950 -0.068 0.000 2.715 191 F HA 0.666 5.187 4.527 -0.010 0.000 0.318 191 F C -1.572 174.243 175.800 0.026 0.000 1.141 191 F CA -1.334 56.633 58.000 -0.055 0.000 0.950 191 F CB 1.202 40.219 39.000 0.028 0.000 1.374 191 F HN 0.140 nan 8.300 nan 0.000 0.477 192 W N 0.567 122.109 121.300 0.404 0.000 2.761 192 W HA 0.633 5.286 4.660 -0.011 0.000 0.340 192 W C -0.838 175.950 176.519 0.448 0.000 1.072 192 W CA -0.797 56.707 57.345 0.266 0.000 1.215 192 W CB 2.138 31.740 29.460 0.237 0.000 1.420 192 W HN 0.737 nan 8.180 nan 0.000 0.519 193 T N 2.454 117.362 114.554 0.590 0.000 2.916 193 T HA 0.684 5.028 4.350 -0.010 0.000 0.305 193 T C -1.758 173.205 174.700 0.439 0.000 1.119 193 T CA -0.209 62.178 62.100 0.478 0.000 1.008 193 T CB 1.394 70.483 68.868 0.368 0.000 1.129 193 T HN 0.317 nan 8.240 nan 0.000 0.480 194 Y N 1.782 122.229 120.300 0.244 0.000 2.641 194 Y HA 0.746 5.289 4.550 -0.011 0.000 0.333 194 Y C -3.261 172.780 175.900 0.236 0.000 1.174 194 Y CA -2.506 55.711 58.100 0.194 0.000 1.057 194 Y CB 0.670 39.228 38.460 0.164 0.000 1.322 194 Y HN 0.399 nan 8.280 nan 0.000 0.457 195 P HA 0.469 nan 4.420 nan 0.000 0.287 195 P C -0.440 176.936 177.300 0.126 0.000 1.281 195 P CA 0.469 63.613 63.100 0.073 0.000 0.781 195 P CB 1.821 33.596 31.700 0.126 0.000 0.903 196 G N 1.995 110.854 108.800 0.099 0.000 3.137 196 G HA2 0.673 4.627 3.960 -0.010 0.000 0.196 196 G HA3 0.673 4.627 3.960 -0.010 0.000 0.196 196 G C -0.846 174.227 174.900 0.287 0.000 1.135 196 G CA -0.338 44.933 45.100 0.285 0.000 0.803 196 G HN 0.651 nan 8.290 nan 0.000 0.619 197 S N -1.636 114.309 115.700 0.408 0.000 2.776 197 S HA 0.693 5.157 4.470 -0.010 0.000 0.292 197 S C -0.699 174.105 174.600 0.339 0.000 1.187 197 S CA -0.779 57.589 58.200 0.281 0.000 0.834 197 S CB 0.832 64.141 63.200 0.180 0.000 1.199 197 S HN 0.599 nan 8.310 nan 0.000 0.514 198 L N 1.565 122.870 121.223 0.136 0.000 2.439 198 L HA 0.290 4.624 4.340 -0.010 0.000 0.269 198 L C 1.714 178.601 176.870 0.028 0.000 1.179 198 L CA 0.021 54.882 54.840 0.034 0.000 0.828 198 L CB 0.741 42.683 42.059 -0.195 0.000 1.106 198 L HN 1.088 nan 8.230 nan 0.000 0.467 199 T N -2.633 111.957 114.554 0.060 0.000 3.169 199 T HA 0.106 4.449 4.350 -0.010 0.000 0.250 199 T C 0.047 174.828 174.700 0.135 0.000 1.111 199 T CA 0.007 62.175 62.100 0.114 0.000 1.010 199 T CB -0.524 68.441 68.868 0.160 0.000 0.984 199 T HN 0.799 nan 8.240 nan 0.000 0.537 200 H N -2.948 116.009 119.070 -0.188 0.000 3.017 200 H HA 0.664 5.216 4.556 -0.007 0.000 0.346 200 H C -3.567 170.995 175.328 -1.277 0.000 1.286 200 H CA -2.783 52.733 56.048 -0.887 0.000 1.120 200 H CB -0.039 29.283 29.762 -0.732 0.000 1.860 200 H HN -0.226 nan 8.280 nan 0.000 0.542 201 P HA -0.050 nan 4.420 nan 0.000 0.264 201 P C -1.730 174.900 177.300 -1.116 0.000 1.173 201 P CA -0.576 61.380 63.100 -1.906 0.000 0.761 201 P CB 0.397 30.294 31.700 -3.005 0.000 0.794 202 P HA -0.011 nan 4.420 nan 0.000 0.242 202 P C 0.336 177.123 177.300 -0.855 0.000 1.197 202 P CA 0.447 62.934 63.100 -1.022 0.000 0.765 202 P CB -0.058 30.945 31.700 -1.161 0.000 0.936 203 L N -3.413 117.384 121.223 -0.710 0.000 4.001 203 L HA -0.233 4.101 4.340 -0.010 0.000 0.413 203 L C -0.174 176.618 176.870 -0.130 0.000 1.185 203 L CA 0.058 54.677 54.840 -0.369 0.000 0.963 203 L CB -2.701 39.187 42.059 -0.285 0.000 1.976 203 L HN 0.038 nan 8.230 nan 0.000 0.939 204 Y N 0.871 121.111 120.300 -0.100 0.000 2.712 204 Y HA 0.027 4.572 4.550 -0.009 0.000 0.333 204 Y C 1.543 177.439 175.900 -0.008 0.000 1.225 204 Y CA -0.367 57.704 58.100 -0.048 0.000 1.499 204 Y CB 0.109 38.533 38.460 -0.061 0.000 1.288 204 Y HN 0.156 nan 8.280 nan 0.000 0.575 205 E N 1.425 121.737 120.200 0.186 0.000 2.110 205 E HA 0.126 4.470 4.350 -0.010 0.000 0.300 205 E C 0.081 176.742 176.600 0.101 0.000 1.278 205 E CA 0.040 56.522 56.400 0.136 0.000 1.365 205 E CB -0.124 29.647 29.700 0.118 0.000 1.283 205 E HN 0.600 nan 8.360 nan 0.000 0.490 206 S N -0.853 114.905 115.700 0.098 0.000 2.819 206 S HA 0.172 4.636 4.470 -0.010 0.000 0.249 206 S C 0.214 174.837 174.600 0.039 0.000 1.030 206 S CA -0.485 57.751 58.200 0.059 0.000 1.052 206 S CB 0.491 63.711 63.200 0.033 0.000 1.017 206 S HN 0.052 nan 8.310 nan 0.000 0.576 207 V N 2.254 122.169 119.914 0.002 0.000 2.459 207 V HA 0.488 4.602 4.120 -0.010 0.000 0.295 207 V C -0.143 175.835 176.094 -0.193 0.000 1.029 207 V CA -0.350 61.846 62.300 -0.175 0.000 0.874 207 V CB 1.532 33.104 31.823 -0.419 0.000 0.985 207 V HN 0.361 nan 8.190 nan 0.000 0.438 208 T N 4.758 119.195 114.554 -0.195 0.000 2.738 208 T HA 0.316 4.660 4.350 -0.010 0.000 0.298 208 T C -0.482 174.078 174.700 -0.234 0.000 0.962 208 T CA -0.092 61.950 62.100 -0.097 0.000 0.972 208 T CB 0.083 69.028 68.868 0.129 0.000 0.928 208 T HN 0.551 nan 8.240 nan 0.000 0.474 209 W N 3.556 124.697 121.300 -0.264 0.000 2.251 209 W HA 0.508 5.161 4.660 -0.012 0.000 0.329 209 W C 0.041 176.516 176.519 -0.074 0.000 1.234 209 W CA -0.883 56.329 57.345 -0.222 0.000 1.228 209 W CB 0.625 29.839 29.460 -0.410 0.000 1.135 209 W HN 0.316 nan 8.180 nan 0.000 0.576 210 I N 5.950 126.652 120.570 0.220 0.000 2.466 210 I HA 0.191 4.355 4.170 -0.010 0.000 0.279 210 I C -0.804 175.476 176.117 0.272 0.000 1.033 210 I CA -0.929 60.461 61.300 0.151 0.000 1.123 210 I CB 0.377 38.306 38.000 -0.119 0.000 1.237 210 I HN 0.175 nan 8.210 nan 0.000 0.460 211 I N 4.888 125.699 120.570 0.401 0.000 2.312 211 I HA 0.261 4.425 4.170 -0.010 0.000 0.290 211 I C 0.536 176.888 176.117 0.391 0.000 1.008 211 I CA -0.388 61.134 61.300 0.370 0.000 1.226 211 I CB 1.304 39.538 38.000 0.390 0.000 1.371 211 I HN 0.422 nan 8.210 nan 0.000 0.468 212 C N 6.057 125.499 119.300 0.238 0.000 2.644 212 C HA 0.067 4.521 4.460 -0.010 0.000 0.417 212 C C 2.172 177.170 174.990 0.013 0.000 1.304 212 C CA -0.440 58.641 59.018 0.105 0.000 2.035 212 C CB 0.460 28.235 27.740 0.059 0.000 2.673 212 C HN 0.862 nan 8.230 nan 0.000 0.602 213 K N 1.502 121.725 120.400 -0.295 0.000 2.062 213 K HA -0.066 4.248 4.320 -0.010 0.000 0.205 213 K C 0.855 177.323 176.600 -0.220 0.000 1.051 213 K CA 1.121 57.088 56.287 -0.533 0.000 0.941 213 K CB 0.057 31.920 32.500 -1.063 0.000 0.719 213 K HN 0.814 nan 8.250 nan 0.000 0.440 214 E N 1.444 121.528 120.200 -0.193 0.000 2.313 214 E HA 0.030 4.374 4.350 -0.010 0.000 0.276 214 E C -0.807 175.749 176.600 -0.072 0.000 1.031 214 E CA -0.484 55.844 56.400 -0.120 0.000 0.857 214 E CB 0.999 30.631 29.700 -0.113 0.000 1.040 214 E HN 0.314 nan 8.360 nan 0.000 0.408 215 S N 4.243 119.897 115.700 -0.076 0.000 2.693 215 S HA 0.577 5.040 4.470 -0.010 0.000 0.276 215 S C 0.299 174.893 174.600 -0.010 0.000 1.192 215 S CA -0.879 57.274 58.200 -0.078 0.000 0.994 215 S CB 0.731 63.833 63.200 -0.163 0.000 1.012 215 S HN 0.536 nan 8.310 nan 0.000 0.550 216 I N -1.733 118.855 120.570 0.030 0.000 2.957 216 I HA 0.734 4.897 4.170 -0.010 0.000 0.310 216 I C -0.074 176.092 176.117 0.082 0.000 1.063 216 I CA -0.923 60.414 61.300 0.063 0.000 1.033 216 I CB 1.933 39.991 38.000 0.096 0.000 1.230 216 I HN 0.615 nan 8.210 nan 0.000 0.447 217 S N 1.836 117.583 115.700 0.079 0.000 2.672 217 S HA 0.784 5.248 4.470 -0.010 0.000 0.276 217 S C -0.811 173.837 174.600 0.081 0.000 1.207 217 S CA -0.473 57.774 58.200 0.079 0.000 1.002 217 S CB 1.651 64.885 63.200 0.057 0.000 0.998 217 S HN 0.716 nan 8.310 nan 0.000 0.542 218 V N 2.409 122.360 119.914 0.062 0.000 2.950 218 V HA 0.581 4.695 4.120 -0.010 0.000 0.295 218 V C -0.447 175.643 176.094 -0.007 0.000 1.297 218 V CA -0.273 62.040 62.300 0.021 0.000 0.962 218 V CB 1.949 33.798 31.823 0.044 0.000 1.081 218 V HN 1.131 nan 8.190 nan 0.000 0.432 219 S N 4.037 119.705 115.700 -0.053 0.000 2.652 219 S HA 0.433 4.897 4.470 -0.010 0.000 0.270 219 S C 1.136 175.689 174.600 -0.079 0.000 1.243 219 S CA 0.236 58.405 58.200 -0.053 0.000 0.999 219 S CB 1.590 64.754 63.200 -0.060 0.000 0.973 219 S HN 0.965 nan 8.310 nan 0.000 0.544 220 S N 1.035 116.701 115.700 -0.058 0.000 2.382 220 S HA -0.102 4.362 4.470 -0.010 0.000 0.228 220 S C 1.610 176.148 174.600 -0.104 0.000 1.027 220 S CA 1.658 59.820 58.200 -0.064 0.000 0.991 220 S CB -0.589 62.588 63.200 -0.039 0.000 0.823 220 S HN 0.817 nan 8.310 nan 0.000 0.469 221 E N 1.492 121.626 120.200 -0.110 0.000 2.107 221 E HA -0.064 4.280 4.350 -0.010 0.000 0.191 221 E C 2.213 178.685 176.600 -0.213 0.000 0.982 221 E CA 0.817 57.137 56.400 -0.134 0.000 0.809 221 E CB -0.239 29.398 29.700 -0.105 0.000 0.756 221 E HN 0.546 nan 8.360 nan 0.000 0.459 222 Q N -0.023 119.625 119.800 -0.253 0.000 2.119 222 Q HA -0.055 4.279 4.340 -0.010 0.000 0.201 222 Q C 2.179 177.786 176.000 -0.656 0.000 0.972 222 Q CA 0.888 56.441 55.803 -0.416 0.000 0.847 222 Q CB -0.107 28.409 28.738 -0.369 0.000 0.903 222 Q HN 0.295 nan 8.270 nan 0.000 0.433 223 L N 0.157 121.098 121.223 -0.469 0.000 2.083 223 L HA -0.160 4.174 4.340 -0.010 0.000 0.209 223 L C 2.481 179.121 176.870 -0.383 0.000 1.083 223 L CA 0.828 55.406 54.840 -0.437 0.000 0.752 223 L CB -0.557 41.412 42.059 -0.150 0.000 0.899 223 L HN 0.207 nan 8.230 nan 0.000 0.433 224 A N -0.524 122.131 122.820 -0.275 0.000 1.972 224 A HA -0.245 4.069 4.320 -0.010 0.000 0.219 224 A C 2.232 179.670 177.584 -0.243 0.000 1.169 224 A CA 1.459 53.377 52.037 -0.198 0.000 0.635 224 A CB -0.390 18.527 19.000 -0.139 0.000 0.810 224 A HN 0.482 nan 8.150 nan 0.000 0.446 225 Q N -1.507 118.088 119.800 -0.343 0.000 2.124 225 Q HA -0.146 4.188 4.340 -0.010 0.000 0.202 225 Q C 1.782 177.601 176.000 -0.302 0.000 0.977 225 Q CA 1.345 56.955 55.803 -0.323 0.000 0.850 225 Q CB -0.274 28.237 28.738 -0.378 0.000 0.901 225 Q HN 0.701 nan 8.270 nan 0.000 0.429 226 F N 0.724 120.341 119.950 -0.555 0.000 2.134 226 F HA -0.104 4.414 4.527 -0.015 0.000 0.299 226 F C 2.179 177.518 175.800 -0.769 0.000 1.097 226 F CA 1.096 58.530 58.000 -0.943 0.000 1.264 226 F CB -0.497 37.431 39.000 -1.787 0.000 1.001 226 F HN -0.016 nan 8.300 nan 0.000 0.479 227 R N 0.035 120.317 120.500 -0.364 0.000 2.280 227 R HA -0.054 4.279 4.340 -0.010 0.000 0.207 227 R C 1.989 178.291 176.300 0.005 0.000 1.043 227 R CA 1.117 57.188 56.100 -0.047 0.000 1.006 227 R CB -0.478 29.833 30.300 0.017 0.000 0.885 227 R HN 0.322 nan 8.270 nan 0.000 0.467 228 S N -0.128 115.533 115.700 -0.065 0.000 2.593 228 S HA 0.099 4.562 4.470 -0.010 0.000 0.217 228 S C 0.878 175.463 174.600 -0.025 0.000 0.966 228 S CA -0.208 57.967 58.200 -0.042 0.000 0.914 228 S CB -0.001 63.153 63.200 -0.076 0.000 0.776 228 S HN 0.091 nan 8.310 nan 0.000 0.523 229 L N 1.767 122.985 121.223 -0.008 0.000 2.439 229 L HA 0.350 4.684 4.340 -0.010 0.000 0.269 229 L C -0.134 176.764 176.870 0.048 0.000 1.179 229 L CA -0.337 54.510 54.840 0.012 0.000 0.828 229 L CB 0.673 42.767 42.059 0.059 0.000 1.106 229 L HN 0.252 nan 8.230 nan 0.000 0.467 230 L N 1.508 122.745 121.223 0.022 0.000 2.317 230 L HA 0.291 4.625 4.340 -0.010 0.000 0.281 230 L C 0.937 177.816 176.870 0.016 0.000 1.024 230 L CA -0.331 54.522 54.840 0.021 0.000 0.810 230 L CB 1.821 43.881 42.059 0.001 0.000 1.240 230 L HN 0.727 nan 8.230 nan 0.000 0.427 231 S N -0.245 115.464 115.700 0.016 0.000 2.524 231 S HA 0.016 4.480 4.470 -0.010 0.000 0.216 231 S C 0.577 175.163 174.600 -0.023 0.000 0.987 231 S CA -0.506 57.690 58.200 -0.006 0.000 0.909 231 S CB -0.400 62.800 63.200 -0.000 0.000 0.781 231 S HN 0.780 nan 8.310 nan 0.000 0.521 232 N N 2.083 120.774 118.700 -0.015 0.000 2.434 232 N HA 0.337 5.071 4.740 -0.010 0.000 0.266 232 N C 0.127 175.623 175.510 -0.023 0.000 1.223 232 N CA -0.393 52.645 53.050 -0.019 0.000 0.972 232 N CB 1.260 39.740 38.487 -0.011 0.000 1.207 232 N HN 0.179 nan 8.380 nan 0.000 0.525 233 V N -2.765 117.134 119.914 -0.024 0.000 2.785 233 V HA 0.284 4.398 4.120 -0.010 0.000 0.300 233 V C 0.608 176.690 176.094 -0.019 0.000 1.062 233 V CA -1.047 61.238 62.300 -0.024 0.000 1.029 233 V CB 0.432 32.240 31.823 -0.024 0.000 1.024 233 V HN 0.877 nan 8.190 nan 0.000 0.477 234 E N 1.935 122.123 120.200 -0.019 0.000 2.529 234 E HA 0.316 4.660 4.350 -0.010 0.000 0.259 234 E C 1.228 177.820 176.600 -0.014 0.000 0.966 234 E CA 1.145 57.535 56.400 -0.016 0.000 0.937 234 E CB -0.097 29.593 29.700 -0.017 0.000 0.923 234 E HN 1.562 nan 8.360 nan 0.000 0.468 235 G N 4.016 112.809 108.800 -0.012 0.000 2.279 235 G HA2 -0.216 3.737 3.960 -0.010 0.000 0.223 235 G HA3 -0.216 3.737 3.960 -0.010 0.000 0.223 235 G C -0.053 174.842 174.900 -0.008 0.000 1.015 235 G CA 0.125 45.219 45.100 -0.010 0.000 0.621 235 G HN 0.642 nan 8.290 nan 0.000 0.506 236 D N 1.375 121.769 120.400 -0.009 0.000 2.411 236 D HA 0.395 5.029 4.640 -0.010 0.000 0.251 236 D C 0.588 176.885 176.300 -0.005 0.000 1.201 236 D CA -0.547 53.449 54.000 -0.007 0.000 0.996 236 D CB 0.209 41.004 40.800 -0.009 0.000 1.101 236 D HN 0.230 nan 8.370 nan 0.000 0.504 237 N N 0.172 118.871 118.700 -0.003 0.000 2.454 237 N HA 0.180 4.914 4.740 -0.010 0.000 0.260 237 N C -0.277 175.233 175.510 0.001 0.000 1.218 237 N CA -0.018 53.032 53.050 0.000 0.000 0.904 237 N CB 0.429 38.918 38.487 0.003 0.000 1.065 237 N HN 0.353 nan 8.380 nan 0.000 0.462 238 A N 2.006 124.827 122.820 0.002 0.000 2.520 238 A HA 0.237 4.550 4.320 -0.010 0.000 0.245 238 A C 0.109 177.699 177.584 0.010 0.000 1.072 238 A CA -0.164 51.875 52.037 0.003 0.000 0.761 238 A CB 0.224 19.225 19.000 0.003 0.000 1.004 238 A HN 0.446 nan 8.150 nan 0.000 0.499 239 V N 6.240 126.161 119.914 0.012 0.000 2.380 239 V HA 0.237 4.351 4.120 -0.010 0.000 0.272 239 V C -2.443 173.670 176.094 0.031 0.000 1.011 239 V CA -1.342 60.970 62.300 0.020 0.000 0.826 239 V CB 1.276 33.107 31.823 0.014 0.000 1.040 239 V HN 0.767 nan 8.190 nan 0.000 0.441 240 P HA 0.126 nan 4.420 nan 0.000 0.266 240 P C 0.135 177.492 177.300 0.094 0.000 1.195 240 P CA 0.124 63.264 63.100 0.065 0.000 0.768 240 P CB 0.469 32.208 31.700 0.065 0.000 0.838 241 M N 3.423 123.115 119.600 0.152 0.000 3.237 241 M HA 0.015 4.488 4.480 -0.010 0.000 0.266 241 M C 1.288 177.799 176.300 0.350 0.000 1.456 241 M CA 0.411 55.846 55.300 0.225 0.000 1.593 241 M CB -0.279 32.551 32.600 0.384 0.000 1.129 241 M HN 0.406 nan 8.290 nan 0.000 0.547 242 Q N 0.833 120.744 119.800 0.185 0.000 2.084 242 Q HA -0.131 4.203 4.340 -0.010 0.000 0.202 242 Q C -0.132 176.096 176.000 0.380 0.000 0.978 242 Q CA 1.391 57.358 55.803 0.274 0.000 0.844 242 Q CB 0.057 28.932 28.738 0.228 0.000 0.898 242 Q HN 0.789 nan 8.270 nan 0.000 0.426 243 H N -3.003 116.134 119.070 0.113 0.000 3.014 243 H HA 0.384 4.937 4.556 -0.005 0.000 0.337 243 H C -1.076 173.927 175.328 -0.543 0.000 1.320 243 H CA -0.995 54.953 56.048 -0.167 0.000 1.128 243 H CB 0.445 30.226 29.762 0.031 0.000 1.862 243 H HN 0.008 nan 8.280 nan 0.000 0.536 244 N N 0.004 118.277 118.700 -0.711 0.000 2.423 244 N HA 0.068 4.802 4.740 -0.010 0.000 0.262 244 N C -1.665 173.451 175.510 -0.655 0.000 1.467 244 N CA -0.545 51.673 53.050 -1.387 0.000 0.847 244 N CB -0.976 36.830 38.487 -1.136 0.000 1.394 244 N HN 0.864 nan 8.380 nan 0.000 0.495 245 N N -0.447 118.133 118.700 -0.199 0.000 2.421 245 N HA 0.318 5.051 4.740 -0.010 0.000 0.285 245 N C -0.589 175.006 175.510 0.140 0.000 1.027 245 N CA -0.956 52.126 53.050 0.054 0.000 0.918 245 N CB 1.983 40.519 38.487 0.081 0.000 1.152 245 N HN 0.133 nan 8.380 nan 0.000 0.485 246 R N 1.990 122.590 120.500 0.167 0.000 2.459 246 R HA 0.381 4.714 4.340 -0.010 0.000 0.281 246 R C -2.441 173.848 176.300 -0.019 0.000 1.050 246 R CA -1.611 54.554 56.100 0.109 0.000 1.055 246 R CB 0.658 31.068 30.300 0.183 0.000 1.045 246 R HN 0.445 nan 8.270 nan 0.000 0.495 247 P HA 0.022 nan 4.420 nan 0.000 0.272 247 P C -0.773 176.466 177.300 -0.102 0.000 1.230 247 P CA -0.127 62.919 63.100 -0.090 0.000 0.788 247 P CB 0.596 32.231 31.700 -0.109 0.000 0.949 248 T N 0.031 114.517 114.554 -0.113 0.000 2.926 248 T HA 0.197 4.541 4.350 -0.010 0.000 0.307 248 T C 0.035 174.666 174.700 -0.114 0.000 1.059 248 T CA -0.625 61.389 62.100 -0.143 0.000 1.122 248 T CB 0.203 68.985 68.868 -0.145 0.000 0.972 248 T HN 0.233 nan 8.240 nan 0.000 0.545 249 Q N 1.229 120.959 119.800 -0.116 0.000 2.241 249 Q HA 0.451 4.785 4.340 -0.010 0.000 0.262 249 Q C -2.635 173.319 176.000 -0.076 0.000 1.014 249 Q CA -2.479 53.279 55.803 -0.074 0.000 0.885 249 Q CB 0.691 29.406 28.738 -0.039 0.000 1.311 249 Q HN 0.497 nan 8.270 nan 0.000 0.461 250 P HA 0.098 nan 4.420 nan 0.000 0.267 250 P C 0.528 177.804 177.300 -0.041 0.000 1.205 250 P CA 0.121 63.194 63.100 -0.045 0.000 0.765 250 P CB 0.515 32.200 31.700 -0.025 0.000 0.828 251 L N 2.299 123.487 121.223 -0.058 0.000 2.201 251 L HA -0.136 4.197 4.340 -0.010 0.000 0.212 251 L C 0.836 177.704 176.870 -0.004 0.000 1.105 251 L CA 0.840 55.649 54.840 -0.051 0.000 0.775 251 L CB -0.513 41.500 42.059 -0.076 0.000 0.913 251 L HN 0.478 nan 8.230 nan 0.000 0.440 252 K N 0.342 120.740 120.400 -0.003 0.000 3.077 252 K HA -0.245 4.068 4.320 -0.010 0.000 0.264 252 K C 1.004 177.615 176.600 0.018 0.000 1.008 252 K CA 0.757 57.051 56.287 0.012 0.000 0.740 252 K CB -2.159 30.357 32.500 0.027 0.000 1.273 252 K HN 0.661 nan 8.250 nan 0.000 0.477 253 G N -0.551 108.254 108.800 0.008 0.000 2.205 253 G HA2 -0.377 3.576 3.960 -0.010 0.000 0.261 253 G HA3 -0.377 3.576 3.960 -0.010 0.000 0.261 253 G C 0.289 175.204 174.900 0.025 0.000 0.980 253 G CA 0.598 45.706 45.100 0.013 0.000 0.632 253 G HN 0.434 nan 8.290 nan 0.000 0.533 254 R N 0.635 121.158 120.500 0.037 0.000 2.694 254 R HA 0.455 4.788 4.340 -0.010 0.000 0.268 254 R C -0.086 176.242 176.300 0.046 0.000 1.061 254 R CA 0.819 56.959 56.100 0.067 0.000 1.133 254 R CB 0.345 30.715 30.300 0.118 0.000 1.020 254 R HN 0.176 nan 8.270 nan 0.000 0.475 255 T N 1.852 116.448 114.554 0.070 0.000 2.779 255 T HA 0.257 4.601 4.350 -0.010 0.000 0.280 255 T C -0.414 174.341 174.700 0.092 0.000 0.987 255 T CA -0.654 61.477 62.100 0.052 0.000 0.966 255 T CB 1.551 70.445 68.868 0.043 0.000 0.933 255 T HN 0.146 nan 8.240 nan 0.000 0.442 256 V N 5.122 125.069 119.914 0.055 0.000 2.406 256 V HA 0.356 4.470 4.120 -0.010 0.000 0.272 256 V C 0.607 176.774 176.094 0.122 0.000 1.043 256 V CA -0.601 61.762 62.300 0.105 0.000 0.915 256 V CB 0.557 32.362 31.823 -0.030 0.000 0.988 256 V HN 0.697 nan 8.190 nan 0.000 0.466 257 R N 2.955 123.557 120.500 0.170 0.000 2.486 257 R HA 0.795 5.129 4.340 -0.010 0.000 0.286 257 R C -0.238 176.134 176.300 0.119 0.000 0.999 257 R CA -0.398 55.764 56.100 0.103 0.000 0.993 257 R CB 1.667 32.003 30.300 0.060 0.000 1.084 257 R HN 0.785 nan 8.270 nan 0.000 0.487 258 A N 0.530 123.326 122.820 -0.040 0.000 2.350 258 A HA 0.296 4.609 4.320 -0.010 0.000 0.324 258 A C 0.589 177.936 177.584 -0.395 0.000 1.118 258 A CA -0.703 51.137 52.037 -0.329 0.000 0.783 258 A CB 1.409 20.019 19.000 -0.649 0.000 1.236 258 A HN 0.822 nan 8.150 nan 0.000 0.457 259 S N 0.753 116.094 115.700 -0.598 0.000 2.593 259 S HA 0.303 4.767 4.470 -0.010 0.000 0.217 259 S C 0.260 174.827 174.600 -0.054 0.000 0.966 259 S CA 0.309 58.233 58.200 -0.460 0.000 0.914 259 S CB -0.758 61.831 63.200 -1.019 0.000 0.776 259 S HN 1.017 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.828 119.950 -0.203 0.000 2.286 260 F HA 0.000 4.521 4.527 -0.011 0.000 0.279 260 F CA 0.000 57.831 58.000 -0.282 0.000 1.383 260 F CB 0.000 38.821 39.000 -0.298 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574