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 2fk0_1_K DATA FIRST_RESID 10 DATA SEQUENCE GDQICIGYHN NSTEQVDTIX XMEKNTVTHA QDILEKKHNG KLcLDGVKPL DATA SEQUENCE ILRDcSVAGW LLGNPMcDEF INPEWSYIVE KANPVNLcYP GDFNDYEELK DATA SEQUENCE HLLSRINHFE KIQIISSWSS HEALGVSSAc PYQGKSSFFR NVVWLIKKNS DATA SEQUENCE TYPTIKRSYN NTNQEDLLVL WGIHHPNDAA EQTKLYQNPT TYISVGTSTL DATA SEQUENCE NQRLVPRIAT RSKVNGQSGR MEFFWTILKP NDAINFESNG NFIAPEYAYK DATA SEQUENCE IVKKDSTIMK SELEYGNcNT KcQTPMGAIN SSMPFHNIHP LTIGEcPKYV DATA SEQUENCE KSNRLVLATG LRNSP 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.900 174.900 0.000 0.000 0.946 10 G CA 0.000 45.100 45.100 0.000 0.000 0.502 11 D N 0.179 120.579 120.400 0.001 0.000 2.457 11 D HA 0.510 5.150 4.640 0.000 0.000 0.240 11 D C -0.601 175.700 176.300 0.001 0.000 1.041 11 D CA -0.187 53.813 54.000 0.000 0.000 0.861 11 D CB 2.564 43.365 40.800 0.001 0.000 1.394 11 D HN 0.337 nan 8.370 nan 0.000 0.473 12 Q N 0.668 120.468 119.800 0.001 0.000 2.387 12 Q HA 0.676 5.016 4.340 0.000 0.000 0.273 12 Q C -0.708 175.293 176.000 0.001 0.000 1.089 12 Q CA -0.744 55.060 55.803 0.001 0.000 0.824 12 Q CB 2.966 31.703 28.738 -0.000 0.000 1.367 12 Q HN 0.363 nan 8.270 nan 0.000 0.443 13 I N 0.732 121.303 120.570 0.003 0.000 2.582 13 I HA 0.438 4.608 4.170 0.000 0.000 0.292 13 I C -1.130 174.990 176.117 0.005 0.000 1.066 13 I CA -0.793 60.510 61.300 0.004 0.000 1.053 13 I CB 1.956 39.959 38.000 0.006 0.000 1.241 13 I HN 0.596 nan 8.210 nan 0.000 0.421 14 C N 6.326 125.628 119.300 0.004 0.000 2.408 14 C HA 0.574 5.034 4.460 0.000 0.000 0.321 14 C C -0.061 174.934 174.990 0.009 0.000 1.245 14 C CA -0.635 58.385 59.018 0.004 0.000 1.523 14 C CB 0.981 28.718 27.740 -0.004 0.000 2.178 14 C HN 0.444 nan 8.230 nan 0.000 0.488 15 I N 3.125 123.706 120.570 0.019 0.000 2.371 15 I HA 0.621 4.791 4.170 0.000 0.000 0.290 15 I C 0.887 177.028 176.117 0.039 0.000 1.028 15 I CA 0.995 62.316 61.300 0.034 0.000 1.345 15 I CB 0.708 38.735 38.000 0.045 0.000 1.407 15 I HN 0.848 nan 8.210 nan 0.000 0.501 16 G N 4.595 113.417 108.800 0.036 0.000 2.766 16 G HA2 0.692 4.652 3.960 0.000 0.000 0.288 16 G HA3 0.692 4.652 3.960 0.000 0.000 0.288 16 G C -1.673 173.276 174.900 0.083 0.000 1.408 16 G CA -0.578 44.520 45.100 -0.003 0.000 0.852 16 G HN 0.481 nan 8.290 nan 0.000 0.487 17 Y N -2.061 118.260 120.300 0.035 0.000 2.630 17 Y HA 0.781 5.331 4.550 0.000 0.000 0.337 17 Y C 0.444 176.394 175.900 0.084 0.000 1.051 17 Y CA -1.403 56.733 58.100 0.059 0.000 1.121 17 Y CB 0.725 39.212 38.460 0.044 0.000 1.299 17 Y HN 0.772 nan 8.280 nan 0.000 0.498 18 H N 1.212 120.396 119.070 0.190 0.000 2.326 18 H HA 0.399 4.955 4.556 0.000 0.000 0.358 18 H C -0.522 174.860 175.328 0.090 0.000 1.834 18 H CA 0.815 56.921 56.048 0.098 0.000 1.427 18 H CB 0.511 30.345 29.762 0.118 0.000 1.638 18 H HN 0.933 nan 8.280 nan 0.000 0.567 19 N N -1.075 117.364 118.700 -0.435 0.000 3.395 19 N HA 0.022 4.762 4.740 0.000 0.000 0.293 19 N C -1.269 174.177 175.510 -0.106 0.000 1.489 19 N CA -0.431 52.496 53.050 -0.205 0.000 0.871 19 N CB -0.227 38.239 38.487 -0.034 0.000 1.649 19 N HN 0.579 nan 8.380 nan 0.000 0.501 20 N N -1.189 117.484 118.700 -0.045 0.000 2.410 20 N HA 0.116 4.856 4.740 0.000 0.000 0.231 20 N C -0.563 174.931 175.510 -0.026 0.000 1.172 20 N CA -0.294 52.737 53.050 -0.032 0.000 0.849 20 N CB -0.329 38.151 38.487 -0.013 0.000 1.116 20 N HN 0.521 nan 8.380 nan 0.000 0.485 21 S N 0.003 115.677 115.700 -0.044 0.000 2.565 21 S HA 0.316 4.786 4.470 0.000 0.000 0.274 21 S C 0.797 175.376 174.600 -0.036 0.000 1.309 21 S CA -0.296 57.881 58.200 -0.038 0.000 1.043 21 S CB 0.468 63.628 63.200 -0.067 0.000 0.939 21 S HN 0.479 nan 8.310 nan 0.000 0.504 22 T N 0.795 115.335 114.554 -0.022 0.000 3.231 22 T HA 0.349 4.699 4.350 0.000 0.000 0.292 22 T C -0.097 174.594 174.700 -0.015 0.000 1.001 22 T CA -0.448 61.640 62.100 -0.019 0.000 0.920 22 T CB -0.171 68.689 68.868 -0.014 0.000 1.140 22 T HN 0.642 nan 8.240 nan 0.000 0.525 23 E N 2.358 122.550 120.200 -0.014 0.000 2.217 23 E HA 0.186 4.536 4.350 0.000 0.000 0.279 23 E C -0.116 176.477 176.600 -0.012 0.000 1.068 23 E CA -0.044 56.352 56.400 -0.008 0.000 0.882 23 E CB 0.762 30.463 29.700 0.001 0.000 1.039 23 E HN 0.547 nan 8.360 nan 0.000 0.418 24 Q N 1.164 120.958 119.800 -0.010 0.000 2.256 24 Q HA 0.510 4.851 4.340 0.000 0.000 0.232 24 Q C -0.622 175.372 176.000 -0.010 0.000 0.965 24 Q CA -0.466 55.329 55.803 -0.012 0.000 0.908 24 Q CB 1.814 30.545 28.738 -0.013 0.000 1.209 24 Q HN 0.249 nan 8.270 nan 0.000 0.489 25 V N 0.772 120.678 119.914 -0.012 0.000 3.087 25 V HA 0.274 4.394 4.120 0.000 0.000 0.306 25 V C -1.492 174.592 176.094 -0.016 0.000 1.187 25 V CA -0.794 61.499 62.300 -0.012 0.000 0.999 25 V CB 2.695 34.513 31.823 -0.008 0.000 1.049 25 V HN 0.736 nan 8.190 nan 0.000 0.431 26 D N 0.975 121.364 120.400 -0.019 0.000 2.228 26 D HA 0.747 5.387 4.640 0.000 0.000 0.247 26 D C -0.469 175.818 176.300 -0.021 0.000 0.995 26 D CA 0.007 53.995 54.000 -0.021 0.000 0.903 26 D CB 2.161 42.946 40.800 -0.026 0.000 1.205 26 D HN 0.523 nan 8.370 nan 0.000 0.459 27 T N 1.165 115.707 114.554 -0.021 0.000 2.906 27 T HA 0.331 4.681 4.350 0.000 0.000 0.295 27 T C 0.527 175.214 174.700 -0.021 0.000 1.061 27 T CA -0.626 61.462 62.100 -0.020 0.000 1.000 27 T CB 1.265 70.121 68.868 -0.019 0.000 1.103 27 T HN 0.126 nan 8.240 nan 0.000 0.486 32 E N 0.876 121.065 120.200 -0.017 0.000 2.314 32 E HA 0.487 4.837 4.350 0.000 0.000 0.272 32 E C -1.227 175.362 176.600 -0.018 0.000 0.884 32 E CA -0.696 55.693 56.400 -0.017 0.000 0.753 32 E CB 2.840 32.529 29.700 -0.018 0.000 1.213 32 E HN 0.011 nan 8.360 nan 0.000 0.432 33 K N 1.890 122.280 120.400 -0.017 0.000 2.166 33 K HA 0.413 4.733 4.320 0.000 0.000 0.245 33 K C -0.777 175.813 176.600 -0.017 0.000 0.967 33 K CA -1.032 55.245 56.287 -0.018 0.000 0.863 33 K CB 0.958 33.447 32.500 -0.018 0.000 1.107 33 K HN 0.454 nan 8.250 nan 0.000 0.436 34 N N 1.135 119.825 118.700 -0.017 0.000 3.918 34 N HA -0.140 4.600 4.740 0.000 0.000 0.312 34 N C -1.461 174.040 175.510 -0.015 0.000 2.132 34 N CA 0.924 53.964 53.050 -0.015 0.000 3.031 34 N CB -0.409 38.070 38.487 -0.014 0.000 0.348 34 N HN 0.685 nan 8.380 nan 0.000 0.832 35 T N 0.322 114.865 114.554 -0.018 0.000 2.916 35 T HA 0.733 5.083 4.350 0.000 0.000 0.298 35 T C -0.264 174.419 174.700 -0.028 0.000 1.031 35 T CA -0.700 61.386 62.100 -0.022 0.000 0.993 35 T CB 2.277 71.132 68.868 -0.021 0.000 1.045 35 T HN 0.256 nan 8.240 nan 0.000 0.454 36 V N 1.854 121.745 119.914 -0.037 0.000 3.007 36 V HA 0.385 4.506 4.120 0.000 0.000 0.311 36 V C 1.162 177.197 176.094 -0.098 0.000 1.120 36 V CA -0.822 61.449 62.300 -0.048 0.000 0.980 36 V CB 2.381 34.188 31.823 -0.026 0.000 1.033 36 V HN 1.075 nan 8.190 nan 0.000 0.429 37 T N 0.771 115.228 114.554 -0.162 0.000 2.732 37 T HA 0.034 4.384 4.350 0.000 0.000 0.261 37 T C 0.370 174.685 174.700 -0.642 0.000 1.040 37 T CA 1.278 63.131 62.100 -0.412 0.000 1.145 37 T CB -0.151 68.431 68.868 -0.476 0.000 0.866 37 T HN 0.730 nan 8.240 nan 0.000 0.427 38 H N -0.251 118.851 119.070 0.055 0.000 2.851 38 H HA 0.763 5.319 4.556 0.000 0.000 0.372 38 H C -0.768 174.577 175.328 0.029 0.000 1.158 38 H CA -1.027 55.047 56.048 0.042 0.000 1.159 38 H CB 1.980 31.769 29.762 0.044 0.000 1.757 38 H HN 0.371 nan 8.280 nan 0.000 0.546 39 A N 1.469 124.373 122.820 0.140 0.000 2.587 39 A HA 0.512 4.832 4.320 0.000 0.000 0.293 39 A C -1.274 176.350 177.584 0.067 0.000 1.087 39 A CA -0.703 51.383 52.037 0.081 0.000 0.692 39 A CB 2.711 21.739 19.000 0.046 0.000 1.291 39 A HN 0.577 nan 8.150 nan 0.000 0.407 40 Q N 0.838 120.668 119.800 0.051 0.000 2.292 40 Q HA 0.459 4.799 4.340 0.000 0.000 0.270 40 Q C -1.584 174.441 176.000 0.041 0.000 1.024 40 Q CA -0.396 55.434 55.803 0.044 0.000 0.768 40 Q CB 1.673 30.436 28.738 0.043 0.000 1.250 40 Q HN 0.690 nan 8.270 nan 0.000 0.447 41 D N 3.591 124.015 120.400 0.040 0.000 2.351 41 D HA 0.116 4.756 4.640 0.000 0.000 0.251 41 D C 0.378 176.714 176.300 0.060 0.000 1.137 41 D CA -0.085 53.941 54.000 0.042 0.000 0.879 41 D CB 1.015 41.837 40.800 0.036 0.000 1.181 41 D HN 0.610 nan 8.370 nan 0.000 0.448 42 I N 3.306 123.924 120.570 0.080 0.000 3.783 42 I HA 0.107 4.277 4.170 0.000 0.000 0.310 42 I C 0.309 176.537 176.117 0.186 0.000 1.274 42 I CA 0.020 61.401 61.300 0.135 0.000 1.294 42 I CB -0.536 37.567 38.000 0.172 0.000 1.051 42 I HN 0.324 nan 8.210 nan 0.000 0.435 43 L N 1.422 122.726 121.223 0.135 0.000 2.287 43 L HA 0.407 4.747 4.340 0.000 0.000 0.287 43 L C 0.049 176.992 176.870 0.121 0.000 1.022 43 L CA -0.367 54.562 54.840 0.147 0.000 0.814 43 L CB 1.030 43.130 42.059 0.069 0.000 1.217 43 L HN -0.026 nan 8.230 nan 0.000 0.420 44 E N 3.553 123.847 120.200 0.157 0.000 2.316 44 E HA 0.209 4.559 4.350 0.000 0.000 0.275 44 E C -0.186 176.504 176.600 0.149 0.000 1.029 44 E CA 0.548 57.031 56.400 0.138 0.000 0.871 44 E CB 0.855 30.642 29.700 0.145 0.000 1.022 44 E HN 0.632 nan 8.360 nan 0.000 0.418 45 K N 2.557 123.018 120.400 0.102 0.000 2.481 45 K HA 0.216 4.536 4.320 0.000 0.000 0.210 45 K C -0.404 176.235 176.600 0.064 0.000 1.161 45 K CA -0.295 56.050 56.287 0.096 0.000 1.023 45 K CB 0.747 33.281 32.500 0.055 0.000 0.971 45 K HN 0.181 nan 8.250 nan 0.000 0.577 46 K N 2.107 122.530 120.400 0.039 0.000 2.234 46 K HA 0.185 4.505 4.320 0.000 0.000 0.277 46 K C -0.489 176.123 176.600 0.020 0.000 1.038 46 K CA -0.330 55.942 56.287 -0.026 0.000 0.888 46 K CB 1.080 33.563 32.500 -0.027 0.000 1.091 46 K HN 0.220 nan 8.250 nan 0.000 0.467 47 H N -0.387 118.696 119.070 0.022 0.000 2.754 47 H HA 0.390 4.946 4.556 0.000 0.000 0.352 47 H C 0.248 175.573 175.328 -0.004 0.000 1.213 47 H CA -0.914 55.136 56.048 0.004 0.000 1.244 47 H CB 0.667 30.435 29.762 0.010 0.000 1.843 47 H HN 0.437 nan 8.280 nan 0.000 0.587 48 N N -0.965 117.891 118.700 0.260 0.000 2.187 48 N HA 0.143 4.883 4.740 0.000 0.000 0.212 48 N C 1.019 176.645 175.510 0.193 0.000 1.152 48 N CA 0.030 53.164 53.050 0.141 0.000 0.872 48 N CB 0.307 38.823 38.487 0.049 0.000 1.025 48 N HN 1.149 nan 8.380 nan 0.000 0.514 49 G N -0.106 108.936 108.800 0.404 0.000 2.187 49 G HA2 -0.352 3.608 3.960 0.000 0.000 0.261 49 G HA3 -0.352 3.608 3.960 0.000 0.000 0.261 49 G C -0.114 174.812 174.900 0.044 0.000 1.000 49 G CA 0.982 46.198 45.100 0.193 0.000 0.718 49 G HN 0.571 nan 8.290 nan 0.000 0.519 50 K N -1.256 119.152 120.400 0.013 0.000 2.395 50 K HA 0.779 5.100 4.320 0.000 0.000 0.245 50 K C 0.163 176.743 176.600 -0.034 0.000 1.017 50 K CA -1.034 55.235 56.287 -0.029 0.000 0.852 50 K CB 1.332 33.794 32.500 -0.062 0.000 1.311 50 K HN 0.083 nan 8.250 nan 0.000 0.452 51 L N 1.316 122.528 121.223 -0.018 0.000 2.307 51 L HA 0.420 4.760 4.340 0.000 0.000 0.282 51 L C -0.239 176.654 176.870 0.038 0.000 1.051 51 L CA -0.725 54.151 54.840 0.059 0.000 0.804 51 L CB 1.094 43.237 42.059 0.139 0.000 1.197 51 L HN 0.770 nan 8.230 nan 0.000 0.431 52 c N 1.927 120.598 118.600 0.118 0.000 3.382 52 c HA 0.529 5.099 4.570 0.000 0.000 0.082 52 c C -0.227 174.013 174.090 0.251 0.000 2.409 52 c CA -0.671 55.712 56.329 0.090 0.000 1.501 52 c CB 0.904 43.420 42.510 0.009 0.000 2.575 52 c HN 0.566 nan 8.230 nan 0.000 0.439 53 L N 1.973 123.326 121.223 0.217 0.000 2.441 53 L HA 0.329 4.669 4.340 0.000 0.000 0.270 53 L C -1.309 175.614 176.870 0.088 0.000 0.973 53 L CA 0.015 54.938 54.840 0.139 0.000 0.842 53 L CB 1.334 43.488 42.059 0.158 0.000 1.239 53 L HN 0.626 nan 8.230 nan 0.000 0.406 54 D N 3.549 123.981 120.400 0.055 0.000 2.740 54 D HA -0.181 4.459 4.640 0.000 0.000 0.231 54 D C 1.203 177.530 176.300 0.045 0.000 1.194 54 D CA 1.709 55.732 54.000 0.039 0.000 0.673 54 D CB -0.392 40.425 40.800 0.029 0.000 0.995 54 D HN 1.063 nan 8.370 nan 0.000 0.411 55 G N -1.174 107.659 108.800 0.054 0.000 2.225 55 G HA2 -0.244 3.716 3.960 0.000 0.000 0.267 55 G HA3 -0.244 3.716 3.960 0.000 0.000 0.267 55 G C 0.271 175.208 174.900 0.060 0.000 1.024 55 G CA 0.374 45.508 45.100 0.056 0.000 0.784 55 G HN 0.707 nan 8.290 nan 0.000 0.507 56 V N 0.219 120.177 119.914 0.074 0.000 2.483 56 V HA 0.372 4.492 4.120 0.000 0.000 0.297 56 V C 0.623 176.762 176.094 0.076 0.000 1.027 56 V CA -1.238 61.101 62.300 0.065 0.000 0.855 56 V CB 1.743 33.598 31.823 0.053 0.000 0.995 56 V HN 0.370 nan 8.190 nan 0.000 0.424 57 K N 5.875 126.299 120.400 0.041 0.000 2.380 57 K HA 0.235 4.555 4.320 0.000 0.000 0.267 57 K C -2.330 174.184 176.600 -0.143 0.000 0.990 57 K CA -0.996 55.276 56.287 -0.024 0.000 0.946 57 K CB 0.447 32.867 32.500 -0.134 0.000 0.937 57 K HN 0.415 nan 8.250 nan 0.000 0.491 58 P HA 0.073 nan 4.420 nan 0.000 0.278 58 P C -1.045 175.922 177.300 -0.555 0.000 1.258 58 P CA -0.615 62.061 63.100 -0.705 0.000 0.811 58 P CB 0.589 31.578 31.700 -1.184 0.000 1.063 59 L N 2.146 122.952 121.223 -0.696 0.000 2.255 59 L HA 0.385 4.725 4.340 0.000 0.000 0.289 59 L C -0.468 175.968 176.870 -0.724 0.000 1.046 59 L CA -0.350 53.983 54.840 -0.844 0.000 0.816 59 L CB -0.701 40.456 42.059 -1.503 0.000 1.197 59 L HN 0.181 nan 8.230 nan 0.000 0.427 60 I N 6.569 126.794 120.570 -0.576 0.000 2.310 60 I HA 0.236 4.406 4.170 0.000 0.000 0.287 60 I C -0.368 175.464 176.117 -0.474 0.000 1.073 60 I CA -0.288 60.746 61.300 -0.443 0.000 1.216 60 I CB 0.586 38.398 38.000 -0.312 0.000 1.415 60 I HN 0.441 nan 8.210 nan 0.000 0.480 61 L N 6.619 127.543 121.223 -0.498 0.000 2.410 61 L HA 0.259 4.599 4.340 0.000 0.000 0.273 61 L C 1.142 177.827 176.870 -0.307 0.000 1.152 61 L CA -0.326 54.242 54.840 -0.453 0.000 0.855 61 L CB 0.368 42.165 42.059 -0.436 0.000 1.129 61 L HN 0.596 nan 8.230 nan 0.000 0.463 62 R N 1.158 121.491 120.500 -0.278 0.000 2.043 62 R HA 0.044 4.384 4.340 0.000 0.000 0.221 62 R C 0.520 176.726 176.300 -0.157 0.000 1.196 62 R CA 0.694 56.669 56.100 -0.208 0.000 0.949 62 R CB -0.179 29.998 30.300 -0.205 0.000 0.838 62 R HN 0.499 nan 8.270 nan 0.000 0.446 63 D N -0.549 119.766 120.400 -0.141 0.000 2.463 63 D HA 0.211 4.851 4.640 0.000 0.000 0.224 63 D C -0.684 175.565 176.300 -0.085 0.000 1.174 63 D CA -0.023 53.915 54.000 -0.102 0.000 0.829 63 D CB 0.317 41.063 40.800 -0.090 0.000 0.993 63 D HN 0.117 nan 8.370 nan 0.000 0.497 64 c N 0.917 119.456 118.600 -0.101 0.000 2.507 64 c HA 0.551 5.121 4.570 0.000 0.000 0.319 64 c C 0.837 174.893 174.090 -0.056 0.000 1.208 64 c CA -1.101 55.192 56.329 -0.060 0.000 1.619 64 c CB 1.225 43.710 42.510 -0.043 0.000 2.230 64 c HN 0.284 nan 8.230 nan 0.000 0.492 65 S N 1.750 117.444 115.700 -0.011 0.000 2.589 65 S HA 0.251 4.721 4.470 0.000 0.000 0.265 65 S C 1.042 175.681 174.600 0.065 0.000 1.342 65 S CA -0.489 57.722 58.200 0.020 0.000 1.005 65 S CB 0.460 63.686 63.200 0.044 0.000 0.909 65 S HN 0.537 nan 8.310 nan 0.000 0.555 66 V N 2.024 121.997 119.914 0.098 0.000 2.255 66 V HA -0.215 3.905 4.120 0.000 0.000 0.247 66 V C 3.015 179.164 176.094 0.092 0.000 1.051 66 V CA 2.378 64.795 62.300 0.196 0.000 1.018 66 V CB -1.965 29.904 31.823 0.077 0.000 0.641 66 V HN 1.048 nan 8.190 nan 0.000 0.445 67 A N 0.753 123.553 122.820 -0.033 0.000 1.869 67 A HA -0.252 4.068 4.320 0.000 0.000 0.218 67 A C 2.474 179.937 177.584 -0.202 0.000 1.203 67 A CA 2.569 54.357 52.037 -0.414 0.000 0.638 67 A CB -1.576 16.932 19.000 -0.820 0.000 0.831 67 A HN 0.577 nan 8.150 nan 0.000 0.450 68 G N -1.687 107.076 108.800 -0.062 0.000 2.469 68 G HA2 -0.328 3.632 3.960 0.000 0.000 0.219 68 G HA3 -0.328 3.632 3.960 0.000 0.000 0.219 68 G C 1.392 176.350 174.900 0.096 0.000 1.150 68 G CA 1.405 46.531 45.100 0.044 0.000 0.763 68 G HN 0.822 nan 8.290 nan 0.000 0.561 69 W N 1.036 122.279 121.300 -0.094 0.000 2.381 69 W HA 0.130 4.790 4.660 0.000 0.000 0.301 69 W C 2.167 178.663 176.519 -0.039 0.000 1.205 69 W CA 0.985 58.279 57.345 -0.086 0.000 1.285 69 W CB -0.491 28.872 29.460 -0.162 0.000 1.133 69 W HN 0.132 nan 8.180 nan 0.000 0.521 70 L N 0.428 121.360 121.223 -0.484 0.000 2.023 70 L HA -0.055 4.285 4.340 0.000 0.000 0.205 70 L C 1.349 178.069 176.870 -0.250 0.000 1.073 70 L CA 0.493 54.944 54.840 -0.647 0.000 0.745 70 L CB -1.088 40.660 42.059 -0.518 0.000 0.900 70 L HN -0.189 nan 8.230 nan 0.000 0.435 71 L N -0.055 121.004 121.223 -0.273 0.000 2.461 71 L HA 0.091 4.431 4.340 0.000 0.000 0.272 71 L C 0.923 177.760 176.870 -0.054 0.000 1.197 71 L CA -0.203 54.440 54.840 -0.328 0.000 0.836 71 L CB -0.089 41.412 42.059 -0.930 0.000 1.105 71 L HN 0.057 nan 8.230 nan 0.000 0.477 72 G N 1.682 110.536 108.800 0.091 0.000 2.985 72 G HA2 -0.038 3.922 3.960 0.000 0.000 0.282 72 G HA3 -0.038 3.922 3.960 0.000 0.000 0.282 72 G C 0.261 175.322 174.900 0.268 0.000 0.791 72 G CA -0.382 44.821 45.100 0.171 0.000 1.934 72 G HN 0.658 nan 8.290 nan 0.000 0.563 73 N N 2.525 121.400 118.700 0.292 0.000 2.411 73 N HA 0.042 4.782 4.740 0.000 0.000 0.265 73 N C -1.240 174.331 175.510 0.100 0.000 1.266 73 N CA -1.550 51.613 53.050 0.188 0.000 0.889 73 N CB 1.628 40.214 38.487 0.166 0.000 1.069 73 N HN 0.034 nan 8.380 nan 0.000 0.476 74 P HA -0.132 nan 4.420 nan 0.000 0.218 74 P C 1.196 178.496 177.300 0.001 0.000 1.146 74 P CA 1.508 64.710 63.100 0.170 0.000 0.813 74 P CB 0.212 32.047 31.700 0.224 0.000 0.778 75 M N -3.038 116.526 119.600 -0.059 0.000 2.486 75 M HA 0.044 4.524 4.480 0.000 0.000 0.264 75 M C 1.155 177.414 176.300 -0.069 0.000 1.125 75 M CA 0.405 55.630 55.300 -0.126 0.000 1.144 75 M CB -0.884 31.645 32.600 -0.118 0.000 1.353 75 M HN -0.103 nan 8.290 nan 0.000 0.466 76 c N 2.344 120.938 118.600 -0.011 0.000 2.713 76 c HA 0.205 4.775 4.570 0.000 0.000 0.330 76 c C 0.679 174.794 174.090 0.042 0.000 1.416 76 c CA -0.502 55.832 56.329 0.008 0.000 2.351 76 c CB 0.286 42.838 42.510 0.070 0.000 2.388 76 c HN 0.549 nan 8.230 nan 0.000 0.729 77 D N -0.854 119.578 120.400 0.054 0.000 2.714 77 D HA 0.282 4.922 4.640 0.000 0.000 0.278 77 D C 0.081 176.497 176.300 0.193 0.000 1.102 77 D CA -0.582 53.490 54.000 0.120 0.000 1.108 77 D CB 0.226 41.094 40.800 0.113 0.000 1.444 77 D HN 0.617 nan 8.370 nan 0.000 0.568 78 E N -0.430 119.894 120.200 0.206 0.000 2.474 78 E HA 0.015 4.365 4.350 0.000 0.000 0.194 78 E C 0.342 177.126 176.600 0.305 0.000 1.041 78 E CA -0.389 56.153 56.400 0.237 0.000 0.874 78 E CB -0.186 29.581 29.700 0.111 0.000 0.914 78 E HN 0.363 nan 8.360 nan 0.000 0.498 79 F N 3.014 123.008 119.950 0.074 0.000 2.531 79 F HA 0.127 4.654 4.527 0.000 0.000 0.340 79 F C -0.218 175.576 175.800 -0.009 0.000 1.247 79 F CA -1.073 56.944 58.000 0.027 0.000 1.027 79 F CB -0.091 38.907 39.000 -0.004 0.000 1.241 79 F HN -0.154 nan 8.300 nan 0.000 0.622 80 I N 4.772 125.678 120.570 0.560 0.000 2.658 80 I HA 0.024 4.194 4.170 0.000 0.000 0.317 80 I C -0.676 175.587 176.117 0.243 0.000 1.526 80 I CA -0.627 60.851 61.300 0.297 0.000 0.775 80 I CB -0.488 37.470 38.000 -0.069 0.000 1.870 80 I HN 0.251 nan 8.210 nan 0.000 0.642 81 N N 4.456 123.251 118.700 0.158 0.000 2.399 81 N HA 0.540 5.280 4.740 0.000 0.000 0.259 81 N C -1.202 174.325 175.510 0.028 0.000 1.160 81 N CA -0.346 52.748 53.050 0.074 0.000 0.946 81 N CB 0.805 39.259 38.487 -0.054 0.000 1.156 81 N HN 0.332 nan 8.380 nan 0.000 0.489 82 P HA 0.221 nan 4.420 nan 0.000 0.489 82 P C -0.785 176.546 177.300 0.052 0.000 1.217 82 P CA 0.216 63.361 63.100 0.076 0.000 2.035 82 P CB 1.656 33.353 31.700 -0.006 0.000 1.397 83 E N 0.239 120.503 120.200 0.108 0.000 2.363 83 E HA 0.484 4.834 4.350 0.000 0.000 0.281 83 E C -1.967 174.697 176.600 0.107 0.000 0.953 83 E CA -0.784 55.587 56.400 -0.048 0.000 0.778 83 E CB 1.632 31.321 29.700 -0.018 0.000 1.220 83 E HN 0.042 nan 8.360 nan 0.000 0.431 84 W N 1.887 123.120 121.300 -0.112 0.000 3.025 84 W HA 0.562 5.222 4.660 0.000 0.000 0.343 84 W C -0.220 176.230 176.519 -0.116 0.000 1.246 84 W CA -0.113 57.132 57.345 -0.166 0.000 1.178 84 W CB 0.473 29.766 29.460 -0.279 0.000 1.463 84 W HN 0.343 nan 8.180 nan 0.000 0.578 85 S N -0.609 115.186 115.700 0.159 0.000 2.564 85 S HA 0.351 4.821 4.470 0.000 0.000 0.231 85 S C -0.254 174.522 174.600 0.293 0.000 1.067 85 S CA 0.655 58.948 58.200 0.156 0.000 0.908 85 S CB -0.189 63.131 63.200 0.200 0.000 0.809 85 S HN 0.897 nan 8.310 nan 0.000 0.491 86 Y N -0.844 119.546 120.300 0.151 0.000 2.656 86 Y HA 0.783 5.333 4.550 0.000 0.000 0.334 86 Y C -1.493 174.391 175.900 -0.026 0.000 1.179 86 Y CA -1.767 56.377 58.100 0.073 0.000 1.050 86 Y CB 0.662 39.114 38.460 -0.014 0.000 1.308 86 Y HN -0.030 nan 8.280 nan 0.000 0.456 87 I N 2.150 122.685 120.570 -0.060 0.000 2.525 87 I HA 0.563 4.733 4.170 0.000 0.000 0.301 87 I C -0.979 175.033 176.117 -0.175 0.000 0.992 87 I CA -1.366 59.736 61.300 -0.330 0.000 1.162 87 I CB 2.043 39.834 38.000 -0.348 0.000 1.332 87 I HN 0.503 nan 8.210 nan 0.000 0.458 88 V N 5.392 125.139 119.914 -0.277 0.000 2.349 88 V HA 0.312 4.432 4.120 0.000 0.000 0.284 88 V C -0.146 175.830 176.094 -0.196 0.000 1.014 88 V CA -0.654 61.553 62.300 -0.155 0.000 0.826 88 V CB 1.072 32.832 31.823 -0.105 0.000 1.009 88 V HN 0.686 nan 8.190 nan 0.000 0.431 89 E N 3.079 123.188 120.200 -0.153 0.000 2.250 89 E HA 0.452 4.802 4.350 0.000 0.000 0.269 89 E C -0.313 176.224 176.600 -0.105 0.000 1.018 89 E CA -0.757 55.558 56.400 -0.142 0.000 0.873 89 E CB 1.878 31.508 29.700 -0.118 0.000 1.134 89 E HN 0.519 nan 8.360 nan 0.000 0.403 90 K N 0.358 120.701 120.400 -0.095 0.000 2.118 90 K HA 0.178 4.498 4.320 0.000 0.000 0.240 90 K C 0.940 177.508 176.600 -0.053 0.000 1.035 90 K CA -0.008 56.237 56.287 -0.071 0.000 0.899 90 K CB 0.617 33.077 32.500 -0.068 0.000 1.085 90 K HN 0.568 nan 8.250 nan 0.000 0.498 91 A N 1.692 124.488 122.820 -0.041 0.000 1.865 91 A HA -0.151 4.169 4.320 0.000 0.000 0.217 91 A C 0.509 178.079 177.584 -0.024 0.000 1.191 91 A CA 1.544 53.564 52.037 -0.029 0.000 0.623 91 A CB -0.190 18.798 19.000 -0.020 0.000 0.826 91 A HN 0.716 nan 8.150 nan 0.000 0.444 92 N N 0.433 119.118 118.700 -0.025 0.000 2.790 92 N HA 0.280 5.020 4.740 0.000 0.000 0.256 92 N C -3.094 172.401 175.510 -0.026 0.000 1.409 92 N CA -0.991 52.047 53.050 -0.019 0.000 0.799 92 N CB 0.883 39.361 38.487 -0.014 0.000 1.170 92 N HN 0.271 nan 8.380 nan 0.000 0.507 93 P HA 0.011 nan 4.420 nan 0.000 0.264 93 P C 1.149 178.432 177.300 -0.028 0.000 1.183 93 P CA -0.163 62.914 63.100 -0.039 0.000 0.763 93 P CB 1.427 33.102 31.700 -0.040 0.000 0.807 94 V N 1.163 121.056 119.914 -0.035 0.000 2.951 94 V HA -0.064 4.056 4.120 0.000 0.000 0.255 94 V C 0.531 176.611 176.094 -0.022 0.000 1.088 94 V CA 1.289 63.572 62.300 -0.029 0.000 1.109 94 V CB -1.101 30.700 31.823 -0.036 0.000 0.724 94 V HN 0.525 nan 8.190 nan 0.000 0.471 95 N N 0.689 119.375 118.700 -0.022 0.000 2.443 95 N HA 0.465 5.205 4.740 0.000 0.000 0.269 95 N C -0.737 174.782 175.510 0.014 0.000 0.985 95 N CA -0.350 52.696 53.050 -0.007 0.000 0.921 95 N CB 1.372 39.849 38.487 -0.016 0.000 1.195 95 N HN 0.150 nan 8.380 nan 0.000 0.492 96 L N 2.602 123.896 121.223 0.119 0.000 2.617 96 L HA 0.015 4.355 4.340 0.000 0.000 0.282 96 L C 1.631 178.626 176.870 0.207 0.000 1.174 96 L CA -0.582 54.426 54.840 0.280 0.000 1.016 96 L CB -0.552 41.658 42.059 0.252 0.000 1.337 96 L HN 0.810 nan 8.230 nan 0.000 0.460 97 c N 2.019 120.692 118.600 0.123 0.000 2.388 97 c HA -0.249 4.322 4.570 0.000 0.000 0.277 97 c C 1.407 175.522 174.090 0.040 0.000 1.210 97 c CA 0.060 56.385 56.329 -0.008 0.000 1.743 97 c CB -0.906 41.516 42.510 -0.147 0.000 2.047 97 c HN 0.602 nan 8.230 nan 0.000 0.458 98 Y N 5.117 125.388 120.300 -0.049 0.000 2.496 98 Y HA 0.380 4.930 4.550 0.000 0.000 0.334 98 Y C -1.830 174.186 175.900 0.194 0.000 1.080 98 Y CA -2.333 55.829 58.100 0.104 0.000 1.355 98 Y CB 0.338 38.904 38.460 0.176 0.000 1.193 98 Y HN 0.324 nan 8.280 nan 0.000 0.523 99 P HA 0.372 nan 4.420 nan 0.000 0.272 99 P C -0.114 177.260 177.300 0.124 0.000 1.223 99 P CA 0.298 63.389 63.100 -0.015 0.000 0.784 99 P CB 1.552 33.175 31.700 -0.127 0.000 0.923 100 G N 0.590 109.471 108.800 0.137 0.000 2.399 100 G HA2 0.274 4.234 3.960 0.000 0.000 0.256 100 G HA3 0.274 4.234 3.960 0.000 0.000 0.256 100 G C -2.108 172.862 174.900 0.117 0.000 1.236 100 G CA -0.321 44.873 45.100 0.157 0.000 0.914 100 G HN 0.534 nan 8.290 nan 0.000 0.482 101 D N -1.077 119.386 120.400 0.106 0.000 2.602 101 D HA 0.677 5.317 4.640 0.000 0.000 0.236 101 D C -1.873 174.473 176.300 0.076 0.000 1.209 101 D CA -0.266 53.774 54.000 0.066 0.000 0.831 101 D CB 2.840 43.644 40.800 0.005 0.000 1.478 101 D HN 0.269 nan 8.370 nan 0.000 0.438 102 F N 1.613 121.495 119.950 -0.113 0.000 2.547 102 F HA 0.346 4.873 4.527 0.000 0.000 0.316 102 F C -0.366 175.378 175.800 -0.094 0.000 1.121 102 F CA -0.802 57.116 58.000 -0.136 0.000 0.911 102 F CB 1.567 40.378 39.000 -0.315 0.000 1.179 102 F HN 0.118 nan 8.300 nan 0.000 0.443 103 N N 3.444 122.106 118.700 -0.064 0.000 2.455 103 N HA 0.209 4.949 4.740 0.000 0.000 0.280 103 N C -0.831 174.892 175.510 0.355 0.000 1.055 103 N CA 0.164 53.182 53.050 -0.053 0.000 0.961 103 N CB 0.564 38.729 38.487 -0.537 0.000 1.121 103 N HN 0.573 nan 8.380 nan 0.000 0.476 104 D N 1.677 122.268 120.400 0.319 0.000 2.708 104 D HA -0.268 4.372 4.640 0.000 0.000 0.236 104 D C 0.303 176.964 176.300 0.602 0.000 1.146 104 D CA 0.459 54.717 54.000 0.431 0.000 0.662 104 D CB -0.970 40.088 40.800 0.431 0.000 1.059 104 D HN 0.551 nan 8.370 nan 0.000 0.428 105 Y N 0.861 121.358 120.300 0.327 0.000 2.089 105 Y HA -0.201 4.349 4.550 0.000 0.000 0.282 105 Y C 2.037 177.952 175.900 0.025 0.000 1.139 105 Y CA 2.378 60.557 58.100 0.133 0.000 1.123 105 Y CB -0.194 38.260 38.460 -0.011 0.000 0.980 105 Y HN 0.021 nan 8.280 nan 0.000 0.493 106 E N 0.379 120.548 120.200 -0.053 0.000 2.065 106 E HA -0.224 4.126 4.350 0.000 0.000 0.201 106 E C 2.135 178.717 176.600 -0.030 0.000 1.016 106 E CA 1.841 58.156 56.400 -0.141 0.000 0.818 106 E CB -0.305 29.373 29.700 -0.036 0.000 0.749 106 E HN 0.459 nan 8.360 nan 0.000 0.453 107 E N 0.051 120.319 120.200 0.113 0.000 2.085 107 E HA -0.191 4.159 4.350 0.000 0.000 0.194 107 E C 2.172 178.860 176.600 0.146 0.000 0.994 107 E CA 0.762 57.275 56.400 0.188 0.000 0.801 107 E CB -0.317 29.565 29.700 0.303 0.000 0.743 107 E HN 0.189 nan 8.360 nan 0.000 0.453 108 L N 1.630 122.876 121.223 0.040 0.000 2.046 108 L HA -0.162 4.178 4.340 0.000 0.000 0.208 108 L C 2.026 178.742 176.870 -0.258 0.000 1.077 108 L CA 1.791 56.398 54.840 -0.389 0.000 0.747 108 L CB -0.248 41.293 42.059 -0.863 0.000 0.896 108 L HN -0.066 nan 8.230 nan 0.000 0.432 109 K N -1.274 118.961 120.400 -0.274 0.000 2.020 109 K HA -0.293 4.027 4.320 0.000 0.000 0.212 109 K C 2.217 178.768 176.600 -0.082 0.000 1.050 109 K CA 1.989 58.128 56.287 -0.248 0.000 0.929 109 K CB -0.543 31.716 32.500 -0.401 0.000 0.714 109 K HN 0.477 nan 8.250 nan 0.000 0.443 110 H N 0.626 119.634 119.070 -0.102 0.000 2.353 110 H HA -0.114 4.442 4.556 0.000 0.000 0.300 110 H C 1.933 177.261 175.328 0.000 0.000 1.090 110 H CA 1.453 57.481 56.048 -0.033 0.000 1.327 110 H CB -0.115 29.642 29.762 -0.007 0.000 1.383 110 H HN 0.055 nan 8.280 nan 0.000 0.508 111 L N 0.176 121.452 121.223 0.087 0.000 2.081 111 L HA -0.146 4.194 4.340 0.000 0.000 0.212 111 L C 1.813 178.678 176.870 -0.008 0.000 1.080 111 L CA 1.650 56.519 54.840 0.047 0.000 0.754 111 L CB -0.499 41.591 42.059 0.051 0.000 0.893 111 L HN 0.427 nan 8.230 nan 0.000 0.433 112 L N -1.049 120.175 121.223 0.001 0.000 2.558 112 L HA 0.007 4.347 4.340 0.000 0.000 0.225 112 L C 2.363 179.382 176.870 0.249 0.000 1.128 112 L CA 0.671 55.583 54.840 0.121 0.000 0.868 112 L CB -0.344 41.800 42.059 0.142 0.000 1.006 112 L HN 0.413 nan 8.230 nan 0.000 0.454 113 S N 0.159 115.902 115.700 0.072 0.000 2.400 113 S HA -0.212 4.258 4.470 0.000 0.000 0.232 113 S C 1.162 175.883 174.600 0.203 0.000 1.025 113 S CA 0.643 58.900 58.200 0.094 0.000 0.993 113 S CB -0.113 63.027 63.200 -0.100 0.000 0.808 113 S HN 0.481 nan 8.310 nan 0.000 0.478 114 R N -0.024 120.481 120.500 0.008 0.000 2.515 114 R HA 0.577 4.917 4.340 0.000 0.000 0.291 114 R C -2.037 174.019 176.300 -0.407 0.000 1.046 114 R CA -0.662 55.337 56.100 -0.168 0.000 0.914 114 R CB 1.006 31.259 30.300 -0.078 0.000 1.191 114 R HN 0.218 nan 8.270 nan 0.000 0.435 115 I N 3.813 123.873 120.570 -0.851 0.000 2.619 115 I HA 0.157 4.327 4.170 0.000 0.000 0.292 115 I C 0.300 176.088 176.117 -0.548 0.000 1.100 115 I CA -0.765 60.059 61.300 -0.794 0.000 1.043 115 I CB 2.118 39.318 38.000 -1.333 0.000 1.239 115 I HN 0.779 nan 8.210 nan 0.000 0.420 116 N N 3.127 121.677 118.700 -0.251 0.000 2.368 116 N HA -0.010 4.730 4.740 0.000 0.000 0.176 116 N C 0.012 175.526 175.510 0.006 0.000 1.021 116 N CA 1.040 54.029 53.050 -0.102 0.000 0.888 116 N CB 0.448 38.917 38.487 -0.031 0.000 0.995 116 N HN 0.604 nan 8.380 nan 0.000 0.437 117 H N -1.534 117.479 119.070 -0.095 0.000 3.112 117 H HA 0.273 4.829 4.556 0.000 0.000 0.347 117 H C -2.008 173.389 175.328 0.114 0.000 1.188 117 H CA -0.647 55.407 56.048 0.011 0.000 1.240 117 H CB 0.576 30.352 29.762 0.024 0.000 1.920 117 H HN -0.024 nan 8.280 nan 0.000 0.535 118 F N 3.242 122.950 119.950 -0.403 0.000 2.622 118 F HA 0.361 4.888 4.527 0.000 0.000 0.318 118 F C -1.731 173.999 175.800 -0.117 0.000 1.135 118 F CA -0.298 57.644 58.000 -0.097 0.000 1.015 118 F CB 1.605 40.613 39.000 0.013 0.000 1.275 118 F HN 0.646 nan 8.300 nan 0.000 0.457 119 E N 5.581 125.620 120.200 -0.269 0.000 2.354 119 E HA 0.228 4.578 4.350 0.000 0.000 0.283 119 E C -2.019 174.525 176.600 -0.093 0.000 0.938 119 E CA -0.859 55.495 56.400 -0.078 0.000 0.777 119 E CB 2.062 31.776 29.700 0.024 0.000 1.222 119 E HN 0.630 nan 8.360 nan 0.000 0.423 120 K N 5.404 125.789 120.400 -0.025 0.000 2.211 120 K HA 0.399 4.720 4.320 0.000 0.000 0.275 120 K C -0.875 175.683 176.600 -0.071 0.000 1.024 120 K CA -0.580 55.624 56.287 -0.138 0.000 0.887 120 K CB 0.704 33.142 32.500 -0.103 0.000 1.084 120 K HN 0.432 nan 8.250 nan 0.000 0.463 121 I N 3.442 123.963 120.570 -0.081 0.000 2.545 121 I HA 0.144 4.314 4.170 0.000 0.000 0.292 121 I C -0.053 176.095 176.117 0.052 0.000 1.040 121 I CA -0.633 60.674 61.300 0.012 0.000 1.068 121 I CB 1.940 39.926 38.000 -0.024 0.000 1.251 121 I HN 0.691 nan 8.210 nan 0.000 0.424 122 Q N 4.382 124.214 119.800 0.052 0.000 2.324 122 Q HA 0.136 4.476 4.340 0.000 0.000 0.257 122 Q C 0.157 176.001 176.000 -0.260 0.000 1.080 122 Q CA -0.174 55.514 55.803 -0.192 0.000 0.907 122 Q CB 0.850 29.467 28.738 -0.202 0.000 1.274 122 Q HN 0.502 nan 8.270 nan 0.000 0.434 123 I N 4.918 125.278 120.570 -0.349 0.000 2.270 123 I HA -0.004 4.166 4.170 0.000 0.000 0.239 123 I C 0.983 176.888 176.117 -0.353 0.000 1.080 123 I CA 0.901 61.901 61.300 -0.501 0.000 1.383 123 I CB 0.084 37.736 38.000 -0.579 0.000 1.097 123 I HN 0.669 nan 8.210 nan 0.000 0.420 124 I N -2.832 117.579 120.570 -0.265 0.000 2.892 124 I HA 0.289 4.459 4.170 0.000 0.000 0.306 124 I C 1.303 177.286 176.117 -0.223 0.000 1.078 124 I CA -0.333 60.838 61.300 -0.215 0.000 1.032 124 I CB 1.821 39.739 38.000 -0.136 0.000 1.229 124 I HN 0.199 nan 8.210 nan 0.000 0.435 125 S N 1.748 117.461 115.700 0.021 0.000 2.575 125 S HA -0.313 4.157 4.470 0.000 0.000 0.397 125 S C 1.197 175.765 174.600 -0.054 0.000 1.054 125 S CA 1.758 59.968 58.200 0.016 0.000 1.110 125 S CB -2.028 61.169 63.200 -0.004 0.000 0.704 125 S HN 1.056 nan 8.310 nan 0.000 0.567 126 S N -1.757 113.815 115.700 -0.213 0.000 2.593 126 S HA 0.198 4.668 4.470 0.000 0.000 0.217 126 S C 0.024 174.390 174.600 -0.391 0.000 0.966 126 S CA -0.609 57.391 58.200 -0.333 0.000 0.914 126 S CB -0.670 62.251 63.200 -0.466 0.000 0.776 126 S HN 0.713 nan 8.310 nan 0.000 0.523 127 W N 3.668 124.950 121.300 -0.029 0.000 2.072 127 W HA 0.394 5.054 4.660 0.000 0.000 0.413 127 W C 1.534 178.060 176.519 0.012 0.000 0.865 127 W CA -0.448 56.893 57.345 -0.007 0.000 1.579 127 W CB 0.075 29.515 29.460 -0.033 0.000 1.720 127 W HN 0.378 nan 8.180 nan 0.000 0.301 128 S N -0.322 115.471 115.700 0.155 0.000 2.377 128 S HA -0.148 4.322 4.470 0.000 0.000 0.223 128 S C 1.547 176.192 174.600 0.074 0.000 1.030 128 S CA 1.109 59.358 58.200 0.081 0.000 0.970 128 S CB -0.455 62.761 63.200 0.026 0.000 0.830 128 S HN 0.298 nan 8.310 nan 0.000 0.473 129 S N 0.357 116.117 115.700 0.099 0.000 2.573 129 S HA 0.449 4.919 4.470 0.000 0.000 0.244 129 S C -0.411 173.999 174.600 -0.317 0.000 0.984 129 S CA -0.794 57.367 58.200 -0.065 0.000 1.001 129 S CB -0.390 62.753 63.200 -0.094 0.000 0.788 129 S HN 0.626 nan 8.310 nan 0.000 0.456 130 H N 0.186 119.240 119.070 -0.025 0.000 2.985 130 H HA 0.530 5.087 4.556 0.000 0.000 0.360 130 H C -0.900 174.372 175.328 -0.093 0.000 1.221 130 H CA -0.790 55.174 56.048 -0.141 0.000 1.121 130 H CB 0.794 30.393 29.762 -0.271 0.000 1.854 130 H HN 0.020 nan 8.280 nan 0.000 0.551 131 E N 1.023 121.211 120.200 -0.020 0.000 2.089 131 E HA 0.326 4.676 4.350 0.000 0.000 0.284 131 E C -0.354 176.175 176.600 -0.117 0.000 1.023 131 E CA -0.378 55.982 56.400 -0.067 0.000 0.819 131 E CB 1.244 30.877 29.700 -0.112 0.000 1.076 131 E HN 0.680 nan 8.360 nan 0.000 0.396 132 A N 5.013 127.790 122.820 -0.072 0.000 2.797 132 A HA 0.163 4.484 4.320 0.000 0.000 0.287 132 A C 1.368 178.893 177.584 -0.098 0.000 1.369 132 A CA -0.228 51.746 52.037 -0.105 0.000 0.968 132 A CB -0.533 18.491 19.000 0.040 0.000 1.069 132 A HN 0.857 nan 8.150 nan 0.000 0.571 133 L N -2.112 118.993 121.223 -0.196 0.000 5.465 133 L HA -0.307 4.033 4.340 0.000 0.000 0.446 133 L C 1.547 178.167 176.870 -0.416 0.000 0.961 133 L CA 1.165 55.848 54.840 -0.262 0.000 1.155 133 L CB -1.474 40.420 42.059 -0.275 0.000 1.456 133 L HN 0.643 nan 8.230 nan 0.000 0.681 134 G N 1.083 109.548 108.800 -0.559 0.000 2.563 134 G HA2 0.395 4.355 3.960 0.000 0.000 0.295 134 G HA3 0.395 4.355 3.960 0.000 0.000 0.295 134 G C -0.411 174.189 174.900 -0.499 0.000 0.874 134 G CA 0.135 44.646 45.100 -0.981 0.000 1.642 134 G HN 0.016 nan 8.290 nan 0.000 0.483 135 V N 1.150 120.841 119.914 -0.371 0.000 3.012 135 V HA 0.791 4.911 4.120 0.000 0.000 0.307 135 V C -0.296 175.863 176.094 0.109 0.000 1.166 135 V CA -0.517 61.783 62.300 -0.001 0.000 0.974 135 V CB 2.475 34.281 31.823 -0.029 0.000 1.040 135 V HN 0.971 nan 8.190 nan 0.000 0.428 136 S N 1.419 117.277 115.700 0.264 0.000 2.607 136 S HA 0.447 4.917 4.470 0.000 0.000 0.273 136 S C 0.773 175.504 174.600 0.218 0.000 1.148 136 S CA 0.203 58.573 58.200 0.284 0.000 0.833 136 S CB 1.970 65.478 63.200 0.512 0.000 1.130 136 S HN 1.268 nan 8.310 nan 0.000 0.470 137 S N 1.335 117.140 115.700 0.174 0.000 2.522 137 S HA 0.121 4.591 4.470 0.000 0.000 0.227 137 S C 1.906 176.573 174.600 0.110 0.000 0.986 137 S CA 0.567 58.839 58.200 0.120 0.000 0.929 137 S CB -0.735 62.517 63.200 0.086 0.000 0.769 137 S HN 1.223 nan 8.310 nan 0.000 0.529 138 A N 0.426 123.337 122.820 0.151 0.000 2.019 138 A HA 0.035 4.355 4.320 0.000 0.000 0.219 138 A C 1.328 178.954 177.584 0.069 0.000 1.164 138 A CA 0.920 53.019 52.037 0.103 0.000 0.644 138 A CB -0.878 18.189 19.000 0.112 0.000 0.805 138 A HN 0.674 nan 8.150 nan 0.000 0.449 139 c N 1.280 119.935 118.600 0.092 0.000 2.842 139 c HA 0.374 4.944 4.570 0.000 0.000 0.311 139 c C -2.635 171.489 174.090 0.057 0.000 1.312 139 c CA -1.768 54.567 56.329 0.010 0.000 1.651 139 c CB -0.220 42.242 42.510 -0.080 0.000 1.826 139 c HN 0.377 nan 8.230 nan 0.000 0.491 140 P HA 0.045 nan 4.420 nan 0.000 0.276 140 P C -0.172 177.165 177.300 0.062 0.000 1.243 140 P CA 0.453 63.591 63.100 0.064 0.000 0.768 140 P CB 1.141 32.860 31.700 0.032 0.000 0.856 141 Y N 4.040 124.353 120.300 0.021 0.000 2.362 141 Y HA 0.059 4.609 4.550 0.000 0.000 0.258 141 Y C 1.544 177.454 175.900 0.017 0.000 1.048 141 Y CA 1.044 59.156 58.100 0.019 0.000 1.070 141 Y CB 0.265 38.742 38.460 0.029 0.000 1.028 141 Y HN 0.267 nan 8.280 nan 0.000 0.475 142 Q N 0.298 120.325 119.800 0.377 0.000 2.354 142 Q HA 0.267 4.607 4.340 0.000 0.000 0.372 142 Q C 0.277 176.344 176.000 0.112 0.000 0.923 142 Q CA 0.297 56.215 55.803 0.191 0.000 1.123 142 Q CB 0.886 29.804 28.738 0.300 0.000 1.298 142 Q HN 0.898 nan 8.270 nan 0.000 0.419 143 G N 0.846 109.693 108.800 0.077 0.000 2.527 143 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 143 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 143 G C 0.327 175.271 174.900 0.073 0.000 1.177 143 G CA -0.475 44.660 45.100 0.059 0.000 0.695 143 G HN 0.310 nan 8.290 nan 0.000 0.517 144 K N 2.325 122.782 120.400 0.094 0.000 2.436 144 K HA 0.385 4.705 4.320 0.000 0.000 0.275 144 K C 1.143 177.809 176.600 0.110 0.000 0.999 144 K CA 0.674 57.013 56.287 0.086 0.000 0.980 144 K CB 0.725 33.271 32.500 0.077 0.000 0.919 144 K HN 0.679 nan 8.250 nan 0.000 0.484 145 S N 1.125 116.878 115.700 0.089 0.000 2.645 145 S HA 0.430 4.900 4.470 0.000 0.000 0.266 145 S C 0.218 174.891 174.600 0.122 0.000 1.258 145 S CA -0.345 57.919 58.200 0.106 0.000 0.990 145 S CB 1.786 65.042 63.200 0.093 0.000 0.967 145 S HN 0.697 nan 8.310 nan 0.000 0.556 146 S N 0.235 116.031 115.700 0.159 0.000 2.979 146 S HA 0.692 5.162 4.470 0.000 0.000 0.302 146 S C -2.095 172.678 174.600 0.289 0.000 1.250 146 S CA -0.570 57.745 58.200 0.192 0.000 1.148 146 S CB -0.092 63.223 63.200 0.191 0.000 1.409 146 S HN 1.415 nan 8.310 nan 0.000 0.517 147 F N 0.081 120.054 119.950 0.038 0.000 2.829 147 F HA 0.536 5.063 4.527 0.000 0.000 0.319 147 F C -1.701 174.093 175.800 -0.010 0.000 1.153 147 F CA -1.137 56.843 58.000 -0.033 0.000 0.912 147 F CB 0.374 39.442 39.000 0.113 0.000 1.292 147 F HN 0.681 nan 8.300 nan 0.000 0.447 148 F N 4.195 123.743 119.950 -0.669 0.000 2.623 148 F HA 0.084 4.611 4.527 0.000 0.000 0.381 148 F C 1.667 177.482 175.800 0.024 0.000 1.081 148 F CA 0.425 58.216 58.000 -0.349 0.000 1.293 148 F CB 0.324 38.993 39.000 -0.553 0.000 1.006 148 F HN 0.383 nan 8.300 nan 0.000 0.578 149 R N 1.335 121.988 120.500 0.254 0.000 2.100 149 R HA -0.028 4.312 4.340 0.000 0.000 0.220 149 R C 0.889 177.366 176.300 0.295 0.000 1.091 149 R CA 0.730 56.977 56.100 0.246 0.000 0.986 149 R CB -0.096 30.312 30.300 0.181 0.000 0.888 149 R HN 0.569 nan 8.270 nan 0.000 0.444 150 N N 0.435 119.285 118.700 0.250 0.000 2.362 150 N HA 0.054 4.794 4.740 0.000 0.000 0.204 150 N C -0.573 175.078 175.510 0.235 0.000 1.166 150 N CA 0.230 53.464 53.050 0.306 0.000 0.831 150 N CB 1.036 39.612 38.487 0.149 0.000 1.008 150 N HN -0.080 nan 8.380 nan 0.000 0.472 151 V N -0.053 120.007 119.914 0.243 0.000 3.098 151 V HA 0.339 4.459 4.120 0.000 0.000 0.294 151 V C -1.451 174.824 176.094 0.302 0.000 1.351 151 V CA -0.742 61.688 62.300 0.218 0.000 0.999 151 V CB 2.793 34.745 31.823 0.214 0.000 1.104 151 V HN -0.263 nan 8.190 nan 0.000 0.438 152 V N 3.616 123.619 119.914 0.148 0.000 2.588 152 V HA 0.474 4.594 4.120 0.000 0.000 0.304 152 V C -1.188 174.884 176.094 -0.038 0.000 1.042 152 V CA -0.598 61.740 62.300 0.064 0.000 0.877 152 V CB 2.020 33.790 31.823 -0.090 0.000 0.996 152 V HN 0.884 nan 8.190 nan 0.000 0.425 153 W N 7.070 128.167 121.300 -0.340 0.000 2.289 153 W HA 0.614 5.275 4.660 0.000 0.000 0.342 153 W C -0.881 175.420 176.519 -0.363 0.000 0.958 153 W CA -1.636 55.434 57.345 -0.459 0.000 1.492 153 W CB 0.288 29.203 29.460 -0.909 0.000 1.336 153 W HN 0.451 nan 8.180 nan 0.000 0.371 154 L N 6.675 127.864 121.223 -0.057 0.000 2.397 154 L HA 0.312 4.652 4.340 0.000 0.000 0.271 154 L C 0.010 176.885 176.870 0.009 0.000 1.148 154 L CA -0.544 54.177 54.840 -0.199 0.000 0.825 154 L CB 0.428 42.237 42.059 -0.416 0.000 1.117 154 L HN 0.125 nan 8.230 nan 0.000 0.456 155 I N 1.794 122.311 120.570 -0.089 0.000 2.892 155 I HA 0.247 4.418 4.170 0.000 0.000 0.306 155 I C -0.231 175.922 176.117 0.061 0.000 1.078 155 I CA -0.821 60.451 61.300 -0.047 0.000 1.032 155 I CB 2.039 39.840 38.000 -0.331 0.000 1.229 155 I HN 0.500 nan 8.210 nan 0.000 0.435 156 K N 3.850 124.342 120.400 0.154 0.000 2.485 156 K HA 0.122 4.442 4.320 0.000 0.000 0.277 156 K C -0.516 176.062 176.600 -0.037 0.000 0.990 156 K CA -0.071 56.283 56.287 0.113 0.000 0.994 156 K CB 0.799 33.388 32.500 0.148 0.000 0.906 156 K HN 0.469 nan 8.250 nan 0.000 0.488 157 K N 2.420 122.766 120.400 -0.090 0.000 2.203 157 K HA 0.102 4.422 4.320 0.000 0.000 0.251 157 K C -0.278 176.277 176.600 -0.075 0.000 0.944 157 K CA -0.544 55.687 56.287 -0.094 0.000 0.829 157 K CB 0.936 33.362 32.500 -0.124 0.000 1.125 157 K HN 0.878 nan 8.250 nan 0.000 0.430 158 N N 0.140 118.805 118.700 -0.058 0.000 1.127 158 N HA -0.279 4.461 4.740 0.000 0.000 0.124 158 N C -0.688 174.803 175.510 -0.032 0.000 0.690 158 N CA 2.043 55.067 53.050 -0.042 0.000 0.874 158 N CB -0.851 37.612 38.487 -0.039 0.000 1.192 158 N HN 0.498 nan 8.380 nan 0.000 0.573 159 S N -0.014 115.675 115.700 -0.019 0.000 2.256 159 S HA 0.513 4.983 4.470 0.000 0.000 0.210 159 S C -1.110 173.501 174.600 0.018 0.000 1.329 159 S CA -0.315 57.884 58.200 -0.003 0.000 1.267 159 S CB 0.392 63.590 63.200 -0.002 0.000 1.086 159 S HN 0.492 nan 8.310 nan 0.000 0.468 160 T N 0.525 115.091 114.554 0.019 0.000 2.932 160 T HA 0.439 4.789 4.350 0.000 0.000 0.318 160 T C -1.513 173.225 174.700 0.063 0.000 1.265 160 T CA -0.549 61.571 62.100 0.033 0.000 1.036 160 T CB 1.522 70.375 68.868 -0.025 0.000 1.209 160 T HN 0.266 nan 8.240 nan 0.000 0.484 161 Y N 2.375 122.669 120.300 -0.011 0.000 2.609 161 Y HA 0.414 4.964 4.550 0.000 0.000 0.350 161 Y C -2.834 173.104 175.900 0.063 0.000 1.050 161 Y CA -2.162 55.954 58.100 0.027 0.000 1.290 161 Y CB 1.151 39.702 38.460 0.151 0.000 1.094 161 Y HN 0.427 nan 8.280 nan 0.000 0.583 162 P HA 0.071 nan 4.420 nan 0.000 0.270 162 P C -0.548 176.954 177.300 0.337 0.000 1.223 162 P CA 0.067 63.245 63.100 0.130 0.000 0.785 162 P CB 0.661 32.362 31.700 0.002 0.000 0.923 163 T N 2.102 116.802 114.554 0.243 0.000 2.817 163 T HA 0.204 4.554 4.350 0.000 0.000 0.295 163 T C 0.679 175.499 174.700 0.199 0.000 0.958 163 T CA -0.067 62.162 62.100 0.216 0.000 1.157 163 T CB -0.539 68.425 68.868 0.160 0.000 0.898 163 T HN 0.177 nan 8.240 nan 0.000 0.536 164 I N 3.744 124.415 120.570 0.168 0.000 2.471 164 I HA 0.181 4.352 4.170 0.000 0.000 0.286 164 I C 0.692 176.870 176.117 0.101 0.000 1.079 164 I CA 0.175 61.559 61.300 0.141 0.000 1.398 164 I CB 0.439 38.503 38.000 0.106 0.000 1.403 164 I HN 0.409 nan 8.210 nan 0.000 0.530 165 K N 6.669 127.139 120.400 0.117 0.000 2.463 165 K HA 0.713 5.034 4.320 0.000 0.000 0.255 165 K C -0.806 175.853 176.600 0.099 0.000 0.942 165 K CA -0.851 55.489 56.287 0.089 0.000 0.814 165 K CB 2.108 34.649 32.500 0.068 0.000 1.122 165 K HN 0.441 nan 8.250 nan 0.000 0.425 166 R N 1.233 121.806 120.500 0.123 0.000 2.604 166 R HA 0.331 4.671 4.340 0.000 0.000 0.261 166 R C -1.747 174.666 176.300 0.189 0.000 1.080 166 R CA -0.349 55.835 56.100 0.139 0.000 0.917 166 R CB 1.486 31.889 30.300 0.172 0.000 1.252 166 R HN 0.796 nan 8.270 nan 0.000 0.456 167 S N 1.966 117.752 115.700 0.143 0.000 2.618 167 S HA 0.583 5.053 4.470 0.000 0.000 0.277 167 S C -1.766 172.949 174.600 0.191 0.000 1.138 167 S CA -0.813 57.474 58.200 0.146 0.000 0.844 167 S CB 1.760 64.980 63.200 0.033 0.000 1.127 167 S HN 0.574 nan 8.310 nan 0.000 0.474 168 Y N 1.147 121.482 120.300 0.057 0.000 2.386 168 Y HA 0.609 5.159 4.550 0.000 0.000 0.334 168 Y C -1.114 174.799 175.900 0.022 0.000 1.002 168 Y CA -0.694 57.435 58.100 0.047 0.000 1.068 168 Y CB 1.616 40.131 38.460 0.092 0.000 1.203 168 Y HN 0.895 nan 8.280 nan 0.000 0.443 169 N N 4.091 122.347 118.700 -0.739 0.000 2.419 169 N HA 0.132 4.873 4.740 0.000 0.000 0.264 169 N C -0.965 173.974 175.510 -0.952 0.000 1.031 169 N CA -0.362 52.333 53.050 -0.592 0.000 0.951 169 N CB 0.400 38.673 38.487 -0.356 0.000 1.101 169 N HN 0.586 nan 8.380 nan 0.000 0.488 170 N N 1.751 120.176 118.700 -0.458 0.000 2.400 170 N HA -0.035 4.705 4.740 0.000 0.000 0.278 170 N C 0.256 175.694 175.510 -0.119 0.000 1.247 170 N CA 0.125 53.082 53.050 -0.154 0.000 0.970 170 N CB 0.134 38.661 38.487 0.066 0.000 1.312 170 N HN 0.584 nan 8.380 nan 0.000 0.488 171 T N -0.908 113.573 114.554 -0.121 0.000 3.122 171 T HA 0.178 4.528 4.350 0.000 0.000 0.250 171 T C 0.568 175.267 174.700 -0.001 0.000 1.067 171 T CA -0.436 61.627 62.100 -0.061 0.000 0.966 171 T CB -0.184 68.642 68.868 -0.070 0.000 1.002 171 T HN 0.270 nan 8.240 nan 0.000 0.542 172 N N 1.651 120.373 118.700 0.037 0.000 2.347 172 N HA 0.151 4.891 4.740 0.000 0.000 0.253 172 N C 0.789 176.317 175.510 0.029 0.000 1.274 172 N CA -0.388 52.689 53.050 0.044 0.000 0.941 172 N CB 0.900 39.433 38.487 0.077 0.000 1.200 172 N HN 0.197 nan 8.380 nan 0.000 0.514 173 Q N -0.241 119.571 119.800 0.019 0.000 2.398 173 Q HA 0.006 4.347 4.340 0.000 0.000 0.204 173 Q C -0.537 175.477 176.000 0.023 0.000 0.932 173 Q CA 0.725 56.535 55.803 0.012 0.000 0.916 173 Q CB 0.321 29.056 28.738 -0.004 0.000 1.024 173 Q HN 0.481 nan 8.270 nan 0.000 0.504 174 E N 1.179 121.400 120.200 0.034 0.000 2.301 174 E HA 0.093 4.443 4.350 0.000 0.000 0.275 174 E C -0.919 175.730 176.600 0.082 0.000 1.030 174 E CA -0.362 56.068 56.400 0.051 0.000 0.852 174 E CB 0.792 30.528 29.700 0.059 0.000 1.060 174 E HN 0.048 nan 8.360 nan 0.000 0.401 175 D N 0.911 121.367 120.400 0.092 0.000 2.474 175 D HA 0.144 4.784 4.640 0.000 0.000 0.232 175 D C -0.534 175.853 176.300 0.145 0.000 1.177 175 D CA 0.449 54.522 54.000 0.121 0.000 0.876 175 D CB 0.259 41.137 40.800 0.131 0.000 1.208 175 D HN 0.279 nan 8.370 nan 0.000 0.464 176 L N -0.071 121.258 121.223 0.176 0.000 2.431 176 L HA 0.565 4.906 4.340 0.000 0.000 0.266 176 L C -1.447 175.572 176.870 0.249 0.000 0.978 176 L CA -1.207 53.748 54.840 0.193 0.000 0.822 176 L CB 1.535 43.699 42.059 0.175 0.000 1.310 176 L HN 0.179 nan 8.230 nan 0.000 0.409 177 L N 4.493 125.877 121.223 0.270 0.000 2.265 177 L HA 0.796 5.137 4.340 0.000 0.000 0.288 177 L C -0.988 176.108 176.870 0.377 0.000 1.058 177 L CA 0.042 55.093 54.840 0.353 0.000 0.809 177 L CB 1.369 43.625 42.059 0.329 0.000 1.179 177 L HN 0.571 nan 8.230 nan 0.000 0.429 178 V N 6.258 126.448 119.914 0.459 0.000 2.680 178 V HA 0.558 4.678 4.120 0.000 0.000 0.309 178 V C -0.172 176.296 176.094 0.623 0.000 1.052 178 V CA -0.627 61.976 62.300 0.504 0.000 0.908 178 V CB 1.770 33.922 31.823 0.548 0.000 1.001 178 V HN 0.674 nan 8.190 nan 0.000 0.431 179 L N 3.811 125.353 121.223 0.532 0.000 2.381 179 L HA 0.806 5.146 4.340 0.000 0.000 0.268 179 L C -1.019 176.174 176.870 0.538 0.000 0.997 179 L CA -0.362 54.691 54.840 0.354 0.000 0.818 179 L CB 2.135 44.298 42.059 0.174 0.000 1.310 179 L HN 0.915 nan 8.230 nan 0.000 0.416 180 W N 1.205 122.709 121.300 0.340 0.000 3.074 180 W HA 0.878 5.538 4.660 0.000 0.000 0.332 180 W C -0.808 175.944 176.519 0.388 0.000 1.253 180 W CA -0.962 56.576 57.345 0.322 0.000 1.180 180 W CB 1.168 30.874 29.460 0.411 0.000 1.445 180 W HN 0.597 nan 8.180 nan 0.000 0.573 181 G N 1.086 110.101 108.800 0.359 0.000 2.680 181 G HA2 0.740 4.700 3.960 0.000 0.000 0.290 181 G HA3 0.740 4.700 3.960 0.000 0.000 0.290 181 G C -1.904 173.028 174.900 0.053 0.000 1.355 181 G CA -1.140 43.945 45.100 -0.025 0.000 0.903 181 G HN 0.491 nan 8.290 nan 0.000 0.474 182 I N 0.255 120.764 120.570 -0.102 0.000 2.562 182 I HA 0.366 4.536 4.170 0.000 0.000 0.301 182 I C -0.118 175.822 176.117 -0.296 0.000 1.003 182 I CA -1.167 60.024 61.300 -0.182 0.000 1.127 182 I CB 1.588 39.398 38.000 -0.317 0.000 1.304 182 I HN 0.554 nan 8.210 nan 0.000 0.446 183 H N 5.345 124.205 119.070 -0.349 0.000 2.552 183 H HA 0.286 4.842 4.556 0.000 0.000 0.311 183 H C -0.865 174.328 175.328 -0.225 0.000 1.071 183 H CA -0.464 55.417 56.048 -0.277 0.000 1.307 183 H CB 0.677 30.340 29.762 -0.165 0.000 1.416 183 H HN 0.472 nan 8.280 nan 0.000 0.464 184 H N 7.277 126.120 119.070 -0.378 0.000 2.787 184 H HA 0.167 4.723 4.556 0.000 0.000 0.275 184 H C -2.163 172.899 175.328 -0.444 0.000 1.183 184 H CA -1.787 54.091 56.048 -0.282 0.000 1.290 184 H CB 0.846 30.532 29.762 -0.128 0.000 1.438 184 H HN 0.559 nan 8.280 nan 0.000 0.487 185 P HA -0.046 nan 4.420 nan 0.000 0.271 185 P C 0.860 178.179 177.300 0.033 0.000 1.244 185 P CA -0.150 62.893 63.100 -0.094 0.000 0.793 185 P CB 1.523 33.325 31.700 0.171 0.000 0.984 186 N N 0.084 118.842 118.700 0.097 0.000 2.300 186 N HA -0.124 4.616 4.740 0.000 0.000 0.179 186 N C -0.148 175.403 175.510 0.068 0.000 1.016 186 N CA 1.120 54.217 53.050 0.079 0.000 0.876 186 N CB 0.043 38.585 38.487 0.090 0.000 0.979 186 N HN 0.552 nan 8.380 nan 0.000 0.432 187 D N -3.278 117.171 120.400 0.081 0.000 2.665 187 D HA 0.403 5.043 4.640 0.000 0.000 0.287 187 D C 0.230 176.574 176.300 0.073 0.000 1.266 187 D CA -0.289 53.750 54.000 0.066 0.000 0.830 187 D CB 0.470 41.303 40.800 0.055 0.000 1.356 187 D HN -0.026 nan 8.370 nan 0.000 0.437 188 A N 0.307 123.162 122.820 0.060 0.000 1.908 188 A HA 0.104 4.424 4.320 0.000 0.000 0.218 188 A C 2.191 179.810 177.584 0.059 0.000 1.181 188 A CA 2.723 54.796 52.037 0.060 0.000 0.627 188 A CB -1.427 17.600 19.000 0.046 0.000 0.818 188 A HN 0.800 nan 8.150 nan 0.000 0.445 189 A N -0.465 122.384 122.820 0.048 0.000 1.865 189 A HA -0.234 4.086 4.320 0.000 0.000 0.217 189 A C 2.019 179.626 177.584 0.038 0.000 1.191 189 A CA 1.895 53.955 52.037 0.037 0.000 0.623 189 A CB -0.725 18.294 19.000 0.031 0.000 0.826 189 A HN 0.645 nan 8.150 nan 0.000 0.444 190 E N -1.011 119.223 120.200 0.057 0.000 2.147 190 E HA -0.281 4.070 4.350 0.000 0.000 0.199 190 E C 2.264 178.903 176.600 0.066 0.000 1.005 190 E CA 1.378 57.820 56.400 0.071 0.000 0.810 190 E CB -0.093 29.683 29.700 0.126 0.000 0.736 190 E HN 0.570 nan 8.360 nan 0.000 0.460 191 Q N -0.167 119.701 119.800 0.112 0.000 2.002 191 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 191 Q C 2.298 178.355 176.000 0.095 0.000 0.988 191 Q CA 2.100 58.009 55.803 0.175 0.000 0.843 191 Q CB -0.652 28.185 28.738 0.166 0.000 0.908 191 Q HN 0.306 nan 8.270 nan 0.000 0.420 192 T N 1.227 115.815 114.554 0.056 0.000 2.788 192 T HA -0.129 4.221 4.350 0.000 0.000 0.268 192 T C 1.786 176.472 174.700 -0.023 0.000 1.044 192 T CA 1.340 63.460 62.100 0.032 0.000 1.139 192 T CB -0.069 68.817 68.868 0.029 0.000 0.867 192 T HN 0.245 nan 8.240 nan 0.000 0.454 193 K N 0.604 120.972 120.400 -0.054 0.000 2.057 193 K HA -0.019 4.301 4.320 0.000 0.000 0.207 193 K C 2.091 178.572 176.600 -0.197 0.000 1.049 193 K CA 1.117 57.346 56.287 -0.096 0.000 0.931 193 K CB -0.163 32.290 32.500 -0.078 0.000 0.714 193 K HN 0.339 nan 8.250 nan 0.000 0.440 194 L N -0.659 120.343 121.223 -0.368 0.000 2.202 194 L HA 0.034 4.374 4.340 0.000 0.000 0.205 194 L C 0.282 176.739 176.870 -0.690 0.000 1.083 194 L CA 0.293 54.697 54.840 -0.728 0.000 0.790 194 L CB 0.068 41.370 42.059 -1.262 0.000 0.942 194 L HN 0.060 nan 8.230 nan 0.000 0.452 195 Y N -2.024 118.297 120.300 0.035 0.000 2.477 195 Y HA 0.290 4.840 4.550 0.000 0.000 0.347 195 Y C 0.788 176.697 175.900 0.015 0.000 0.981 195 Y CA -1.001 57.108 58.100 0.015 0.000 1.033 195 Y CB 1.165 39.509 38.460 -0.193 0.000 1.245 195 Y HN -0.215 nan 8.280 nan 0.000 0.455 196 Q N 1.228 121.137 119.800 0.182 0.000 2.079 196 Q HA -0.049 4.291 4.340 0.000 0.000 0.200 196 Q C -0.528 175.526 176.000 0.090 0.000 0.974 196 Q CA 0.993 56.861 55.803 0.108 0.000 0.840 196 Q CB -0.208 28.590 28.738 0.101 0.000 0.898 196 Q HN 0.787 nan 8.270 nan 0.000 0.430 197 N N 1.653 120.402 118.700 0.081 0.000 2.488 197 N HA 0.057 4.797 4.740 0.000 0.000 0.274 197 N C -2.082 173.456 175.510 0.047 0.000 1.111 197 N CA -1.061 52.019 53.050 0.051 0.000 0.974 197 N CB 0.904 39.408 38.487 0.028 0.000 1.089 197 N HN -0.078 nan 8.380 nan 0.000 0.465 198 P HA -0.040 nan 4.420 nan 0.000 0.217 198 P C -0.265 177.060 177.300 0.041 0.000 1.154 198 P CA 1.036 64.166 63.100 0.050 0.000 0.841 198 P CB 0.312 32.038 31.700 0.043 0.000 0.788 199 T N -0.145 114.431 114.554 0.037 0.000 2.794 199 T HA 0.554 4.904 4.350 0.000 0.000 0.280 199 T C -0.223 174.505 174.700 0.046 0.000 0.987 199 T CA -0.155 61.970 62.100 0.041 0.000 0.993 199 T CB 1.343 70.238 68.868 0.045 0.000 0.939 199 T HN -0.200 nan 8.240 nan 0.000 0.449 200 T N 2.315 116.896 114.554 0.044 0.000 2.889 200 T HA 0.653 5.003 4.350 0.000 0.000 0.315 200 T C -1.914 172.820 174.700 0.057 0.000 1.291 200 T CA -0.789 61.306 62.100 -0.009 0.000 1.028 200 T CB 1.136 69.909 68.868 -0.159 0.000 1.235 200 T HN 0.662 nan 8.240 nan 0.000 0.491 201 Y N 0.296 120.513 120.300 -0.138 0.000 2.581 201 Y HA 0.853 5.403 4.550 0.000 0.000 0.337 201 Y C -1.946 173.851 175.900 -0.172 0.000 1.108 201 Y CA -1.443 56.578 58.100 -0.131 0.000 1.033 201 Y CB 0.734 39.132 38.460 -0.102 0.000 1.318 201 Y HN 0.439 nan 8.280 nan 0.000 0.459 202 I N 3.112 123.578 120.570 -0.174 0.000 2.433 202 I HA 0.613 4.783 4.170 0.000 0.000 0.292 202 I C -0.545 175.531 176.117 -0.067 0.000 1.001 202 I CA -0.440 60.699 61.300 -0.268 0.000 1.119 202 I CB 2.283 40.128 38.000 -0.260 0.000 1.289 202 I HN 0.751 nan 8.210 nan 0.000 0.438 203 S N 5.611 121.273 115.700 -0.063 0.000 2.532 203 S HA 0.884 5.354 4.470 0.000 0.000 0.299 203 S C -0.973 173.503 174.600 -0.207 0.000 1.105 203 S CA -0.638 57.523 58.200 -0.066 0.000 1.018 203 S CB 1.681 64.898 63.200 0.029 0.000 1.021 203 S HN 0.282 nan 8.310 nan 0.000 0.483 204 V N 2.198 121.944 119.914 -0.280 0.000 2.588 204 V HA 0.873 4.993 4.120 0.000 0.000 0.304 204 V C 0.551 176.429 176.094 -0.360 0.000 1.042 204 V CA -0.306 61.698 62.300 -0.494 0.000 0.877 204 V CB 1.591 32.970 31.823 -0.741 0.000 0.996 204 V HN 1.204 nan 8.190 nan 0.000 0.425 205 G N 1.905 110.482 108.800 -0.371 0.000 2.591 205 G HA2 0.704 4.664 3.960 0.000 0.000 0.306 205 G HA3 0.704 4.664 3.960 0.000 0.000 0.306 205 G C -0.777 173.990 174.900 -0.222 0.000 1.334 205 G CA -0.304 44.658 45.100 -0.231 0.000 0.981 205 G HN 0.597 nan 8.290 nan 0.000 0.491 206 T N -0.473 113.998 114.554 -0.138 0.000 2.633 206 T HA 0.426 4.776 4.350 0.000 0.000 0.262 206 T C 1.720 176.384 174.700 -0.059 0.000 0.920 206 T CA 0.296 62.340 62.100 -0.094 0.000 1.062 206 T CB 1.110 69.945 68.868 -0.056 0.000 1.390 206 T HN 0.737 nan 8.240 nan 0.000 0.549 207 S N -0.657 115.023 115.700 -0.034 0.000 2.660 207 S HA 0.108 4.578 4.470 0.000 0.000 0.223 207 S C 1.009 175.601 174.600 -0.014 0.000 0.963 207 S CA 0.637 58.823 58.200 -0.023 0.000 0.932 207 S CB -0.211 62.982 63.200 -0.012 0.000 0.775 207 S HN 0.571 nan 8.310 nan 0.000 0.531 208 T N 0.221 114.767 114.554 -0.013 0.000 3.507 208 T HA 0.323 4.673 4.350 0.000 0.000 0.280 208 T C -0.368 174.327 174.700 -0.009 0.000 0.976 208 T CA -0.354 61.745 62.100 -0.002 0.000 1.096 208 T CB -0.145 68.733 68.868 0.017 0.000 1.168 208 T HN 0.272 nan 8.240 nan 0.000 0.463 209 L N 3.644 124.858 121.223 -0.014 0.000 2.331 209 L HA 0.630 4.971 4.340 0.000 0.000 0.278 209 L C -0.451 176.390 176.870 -0.048 0.000 1.106 209 L CA 0.003 54.833 54.840 -0.016 0.000 0.824 209 L CB 0.628 42.683 42.059 -0.006 0.000 1.142 209 L HN 0.149 nan 8.230 nan 0.000 0.443 210 N N 3.808 122.485 118.700 -0.038 0.000 2.725 210 N HA 0.220 4.960 4.740 0.000 0.000 0.248 210 N C -1.395 174.086 175.510 -0.048 0.000 1.402 210 N CA -0.508 52.510 53.050 -0.054 0.000 0.766 210 N CB 0.581 39.043 38.487 -0.043 0.000 1.223 210 N HN 0.751 nan 8.380 nan 0.000 0.515 211 Q N 1.019 120.780 119.800 -0.064 0.000 2.348 211 Q HA 0.540 4.880 4.340 0.000 0.000 0.271 211 Q C -1.155 174.801 176.000 -0.074 0.000 1.067 211 Q CA -0.901 54.868 55.803 -0.057 0.000 0.839 211 Q CB 2.152 30.867 28.738 -0.038 0.000 1.354 211 Q HN 0.276 nan 8.270 nan 0.000 0.447 212 R N 3.710 124.175 120.500 -0.059 0.000 2.500 212 R HA 0.417 4.757 4.340 0.000 0.000 0.299 212 R C -1.313 174.963 176.300 -0.040 0.000 1.038 212 R CA -0.418 55.659 56.100 -0.037 0.000 0.903 212 R CB 0.992 31.274 30.300 -0.031 0.000 1.177 212 R HN 0.761 nan 8.270 nan 0.000 0.455 213 L N 3.774 124.962 121.223 -0.058 0.000 2.379 213 L HA 0.645 4.985 4.340 0.000 0.000 0.269 213 L C -0.420 176.449 176.870 -0.002 0.000 1.084 213 L CA -1.138 53.666 54.840 -0.059 0.000 0.802 213 L CB 1.823 43.797 42.059 -0.143 0.000 1.175 213 L HN 0.267 nan 8.230 nan 0.000 0.448 214 V N 1.751 121.680 119.914 0.024 0.000 2.612 214 V HA 0.317 4.437 4.120 0.000 0.000 0.301 214 V C -2.217 173.910 176.094 0.056 0.000 1.059 214 V CA -1.348 60.974 62.300 0.036 0.000 0.886 214 V CB 2.165 34.019 31.823 0.051 0.000 1.007 214 V HN 0.642 nan 8.190 nan 0.000 0.426 215 P HA 0.277 nan 4.420 nan 0.000 0.268 215 P C -0.742 176.673 177.300 0.191 0.000 1.205 215 P CA -0.320 62.801 63.100 0.036 0.000 0.771 215 P CB 0.847 32.515 31.700 -0.054 0.000 0.858 216 R N 2.440 123.197 120.500 0.428 0.000 2.275 216 R HA 0.426 4.766 4.340 0.000 0.000 0.326 216 R C -0.250 176.115 176.300 0.107 0.000 0.973 216 R CA -0.705 55.501 56.100 0.176 0.000 0.854 216 R CB 0.114 30.426 30.300 0.020 0.000 1.156 216 R HN 0.422 nan 8.270 nan 0.000 0.487 217 I N 2.576 123.189 120.570 0.071 0.000 2.395 217 I HA 0.457 4.627 4.170 0.000 0.000 0.289 217 I C -0.231 175.904 176.117 0.030 0.000 1.023 217 I CA 0.502 61.835 61.300 0.055 0.000 1.350 217 I CB 1.731 39.765 38.000 0.057 0.000 1.409 217 I HN 0.690 nan 8.210 nan 0.000 0.507 218 A N 3.414 126.248 122.820 0.024 0.000 2.573 218 A HA 0.486 4.806 4.320 0.000 0.000 0.299 218 A C -0.453 177.140 177.584 0.015 0.000 1.060 218 A CA -0.752 51.292 52.037 0.012 0.000 0.736 218 A CB 0.474 19.470 19.000 -0.007 0.000 1.280 218 A HN 0.508 nan 8.150 nan 0.000 0.401 219 T N 3.043 117.607 114.554 0.016 0.000 2.778 219 T HA 0.273 4.624 4.350 0.000 0.000 0.282 219 T C 0.488 175.193 174.700 0.008 0.000 0.983 219 T CA 0.921 63.030 62.100 0.016 0.000 1.193 219 T CB -0.457 68.420 68.868 0.014 0.000 0.938 219 T HN 0.618 nan 8.240 nan 0.000 0.523 220 R N 1.469 121.974 120.500 0.009 0.000 2.930 220 R HA 0.612 4.952 4.340 0.000 0.000 0.257 220 R C -0.012 176.289 176.300 0.002 0.000 1.107 220 R CA -0.963 55.138 56.100 0.000 0.000 0.999 220 R CB 1.277 31.574 30.300 -0.005 0.000 1.209 220 R HN 0.668 nan 8.270 nan 0.000 0.486 221 S N 0.431 116.130 115.700 -0.003 0.000 2.586 221 S HA 0.298 4.768 4.470 0.000 0.000 0.274 221 S C -0.193 174.402 174.600 -0.009 0.000 1.281 221 S CA -0.922 57.276 58.200 -0.003 0.000 1.035 221 S CB 1.009 64.206 63.200 -0.005 0.000 0.962 221 S HN 0.324 nan 8.310 nan 0.000 0.512 222 K N 1.136 121.532 120.400 -0.007 0.000 2.436 222 K HA 0.375 4.695 4.320 0.000 0.000 0.275 222 K C -1.024 175.559 176.600 -0.027 0.000 0.999 222 K CA -0.217 56.061 56.287 -0.015 0.000 0.980 222 K CB 0.611 33.108 32.500 -0.005 0.000 0.919 222 K HN 0.454 nan 8.250 nan 0.000 0.484 223 V N 3.868 123.752 119.914 -0.051 0.000 2.612 223 V HA 0.056 4.176 4.120 0.000 0.000 0.301 223 V C -0.491 175.557 176.094 -0.075 0.000 1.059 223 V CA -1.062 61.206 62.300 -0.054 0.000 0.886 223 V CB 1.578 33.366 31.823 -0.057 0.000 1.007 223 V HN 0.901 nan 8.190 nan 0.000 0.426 224 N N 3.711 122.382 118.700 -0.047 0.000 2.708 224 N HA -0.232 4.508 4.740 0.000 0.000 0.251 224 N C 1.178 176.667 175.510 -0.036 0.000 1.017 224 N CA 1.531 54.557 53.050 -0.039 0.000 0.742 224 N CB -0.968 37.492 38.487 -0.045 0.000 0.943 224 N HN 1.676 nan 8.380 nan 0.000 0.539 225 G N -1.503 107.282 108.800 -0.025 0.000 2.155 225 G HA2 -0.323 3.637 3.960 0.000 0.000 0.257 225 G HA3 -0.323 3.637 3.960 0.000 0.000 0.257 225 G C -0.308 174.589 174.900 -0.006 0.000 0.983 225 G CA 0.500 45.597 45.100 -0.004 0.000 0.676 225 G HN 0.474 nan 8.290 nan 0.000 0.528 226 Q N -0.064 119.700 119.800 -0.059 0.000 2.330 226 Q HA 0.606 4.946 4.340 0.000 0.000 0.269 226 Q C 0.783 176.744 176.000 -0.065 0.000 1.022 226 Q CA 0.076 55.833 55.803 -0.076 0.000 0.796 226 Q CB 1.681 30.231 28.738 -0.313 0.000 1.271 226 Q HN 0.580 nan 8.270 nan 0.000 0.450 227 S N -0.204 115.502 115.700 0.011 0.000 2.540 227 S HA 0.217 4.687 4.470 0.000 0.000 0.218 227 S C 0.828 175.458 174.600 0.049 0.000 0.977 227 S CA -0.012 58.198 58.200 0.017 0.000 0.918 227 S CB 0.284 63.502 63.200 0.030 0.000 0.806 227 S HN 0.582 nan 8.310 nan 0.000 0.496 228 G N 1.358 110.228 108.800 0.116 0.000 2.634 228 G HA2 0.578 4.538 3.960 0.000 0.000 0.255 228 G HA3 0.578 4.538 3.960 0.000 0.000 0.255 228 G C -0.457 174.543 174.900 0.168 0.000 1.205 228 G CA -0.651 44.575 45.100 0.210 0.000 0.884 228 G HN 0.273 nan 8.290 nan 0.000 0.549 229 R N -0.669 119.967 120.500 0.226 0.000 2.698 229 R HA 0.454 4.794 4.340 0.000 0.000 0.275 229 R C -1.314 175.181 176.300 0.326 0.000 1.001 229 R CA -1.079 55.175 56.100 0.257 0.000 0.896 229 R CB 1.980 32.361 30.300 0.135 0.000 1.218 229 R HN 0.457 nan 8.270 nan 0.000 0.462 230 M N 1.335 121.123 119.600 0.312 0.000 2.227 230 M HA 0.342 4.822 4.480 0.000 0.000 0.335 230 M C -0.560 175.613 176.300 -0.211 0.000 1.053 230 M CA -0.317 54.988 55.300 0.008 0.000 0.973 230 M CB 1.495 34.191 32.600 0.160 0.000 1.623 230 M HN 0.458 nan 8.290 nan 0.000 0.434 231 E N 2.942 122.915 120.200 -0.377 0.000 2.187 231 E HA 0.609 4.959 4.350 0.000 0.000 0.268 231 E C -1.657 174.579 176.600 -0.607 0.000 0.896 231 E CA -0.338 55.889 56.400 -0.289 0.000 0.766 231 E CB 1.265 31.034 29.700 0.114 0.000 1.142 231 E HN 0.547 nan 8.360 nan 0.000 0.408 232 F N 2.866 122.508 119.950 -0.515 0.000 2.598 232 F HA 0.656 5.183 4.527 0.000 0.000 0.327 232 F C -0.586 174.534 175.800 -1.134 0.000 1.057 232 F CA -0.602 56.993 58.000 -0.675 0.000 0.957 232 F CB 1.366 39.807 39.000 -0.933 0.000 1.278 232 F HN 0.393 nan 8.300 nan 0.000 0.484 233 F N 0.443 120.006 119.950 -0.646 0.000 2.668 233 F HA 0.494 5.021 4.527 0.000 0.000 0.309 233 F C -1.258 173.952 175.800 -0.982 0.000 1.117 233 F CA -1.372 56.157 58.000 -0.785 0.000 0.951 233 F CB 1.916 40.352 39.000 -0.940 0.000 1.323 233 F HN 0.518 nan 8.300 nan 0.000 0.451 234 W N -0.047 120.895 121.300 -0.595 0.000 3.074 234 W HA 0.824 5.484 4.660 0.000 0.000 0.332 234 W C -1.982 174.601 176.519 0.107 0.000 1.253 234 W CA -1.070 56.102 57.345 -0.288 0.000 1.180 234 W CB 1.192 30.643 29.460 -0.015 0.000 1.445 234 W HN 0.644 nan 8.180 nan 0.000 0.573 235 T N 0.003 114.901 114.554 0.573 0.000 2.739 235 T HA 0.539 4.889 4.350 0.000 0.000 0.303 235 T C -1.192 173.830 174.700 0.538 0.000 1.389 235 T CA -0.839 61.511 62.100 0.417 0.000 1.001 235 T CB 2.212 71.276 68.868 0.328 0.000 1.436 235 T HN 0.322 nan 8.240 nan 0.000 0.500 236 I N 1.558 122.369 120.570 0.402 0.000 2.321 236 I HA 0.420 4.590 4.170 0.000 0.000 0.291 236 I C -0.724 175.539 176.117 0.242 0.000 0.998 236 I CA -0.638 60.863 61.300 0.336 0.000 1.227 236 I CB 1.173 39.356 38.000 0.305 0.000 1.368 236 I HN 0.407 nan 8.210 nan 0.000 0.466 237 L N 7.577 128.940 121.223 0.234 0.000 2.260 237 L HA 0.434 4.774 4.340 0.000 0.000 0.289 237 L C 0.064 177.020 176.870 0.143 0.000 1.057 237 L CA -0.392 54.554 54.840 0.178 0.000 0.811 237 L CB 0.310 42.492 42.059 0.204 0.000 1.184 237 L HN 0.377 nan 8.230 nan 0.000 0.429 238 K N 6.299 126.761 120.400 0.103 0.000 2.295 238 K HA 0.264 4.584 4.320 0.000 0.000 0.270 238 K C -1.731 174.908 176.600 0.064 0.000 1.011 238 K CA -1.179 55.157 56.287 0.082 0.000 0.953 238 K CB 0.710 33.247 32.500 0.061 0.000 0.956 238 K HN 0.337 nan 8.250 nan 0.000 0.477 239 P HA -0.265 nan 4.420 nan 0.000 0.216 239 P C 0.221 177.530 177.300 0.015 0.000 1.151 239 P CA 1.657 64.781 63.100 0.039 0.000 0.953 239 P CB 0.112 31.830 31.700 0.030 0.000 0.789 240 N N -1.590 117.113 118.700 0.005 0.000 2.521 240 N HA -0.039 4.701 4.740 0.000 0.000 0.188 240 N C 0.479 175.972 175.510 -0.029 0.000 1.146 240 N CA 0.402 53.442 53.050 -0.016 0.000 0.893 240 N CB -0.797 37.680 38.487 -0.016 0.000 0.975 240 N HN 0.169 nan 8.380 nan 0.000 0.451 241 D N -0.338 120.054 120.400 -0.013 0.000 2.398 241 D HA 0.519 5.159 4.640 0.000 0.000 0.264 241 D C -0.609 175.665 176.300 -0.044 0.000 1.263 241 D CA -0.172 53.816 54.000 -0.020 0.000 1.037 241 D CB 0.774 41.577 40.800 0.005 0.000 1.101 241 D HN 0.125 nan 8.370 nan 0.000 0.551 242 A N 0.274 123.067 122.820 -0.046 0.000 2.547 242 A HA 0.535 4.855 4.320 0.000 0.000 0.297 242 A C -1.275 176.269 177.584 -0.068 0.000 1.056 242 A CA -0.649 51.350 52.037 -0.064 0.000 0.688 242 A CB 0.826 19.773 19.000 -0.088 0.000 1.282 242 A HN 0.508 nan 8.150 nan 0.000 0.400 243 I N 2.114 122.648 120.570 -0.060 0.000 2.377 243 I HA 0.444 4.614 4.170 0.000 0.000 0.293 243 I C -1.086 174.851 176.117 -0.300 0.000 0.987 243 I CA -0.645 60.520 61.300 -0.224 0.000 1.185 243 I CB 1.144 38.996 38.000 -0.246 0.000 1.341 243 I HN 0.637 nan 8.210 nan 0.000 0.455 244 N N 7.669 126.122 118.700 -0.411 0.000 2.372 244 N HA 0.394 5.134 4.740 0.000 0.000 0.285 244 N C -1.507 173.706 175.510 -0.495 0.000 1.008 244 N CA -0.264 52.608 53.050 -0.296 0.000 0.880 244 N CB 1.657 40.045 38.487 -0.166 0.000 1.239 244 N HN 0.348 nan 8.380 nan 0.000 0.484 245 F N 0.577 120.449 119.950 -0.131 0.000 2.450 245 F HA 0.369 4.896 4.527 0.000 0.000 0.332 245 F C 0.707 176.378 175.800 -0.215 0.000 1.093 245 F CA -0.783 57.069 58.000 -0.246 0.000 1.003 245 F CB 1.797 40.679 39.000 -0.195 0.000 1.151 245 F HN 0.371 nan 8.300 nan 0.000 0.474 246 E N 1.699 121.827 120.200 -0.120 0.000 2.281 246 E HA 0.522 4.873 4.350 0.000 0.000 0.266 246 E C -1.703 174.702 176.600 -0.324 0.000 0.893 246 E CA -0.368 55.969 56.400 -0.106 0.000 0.798 246 E CB 1.729 31.452 29.700 0.037 0.000 1.245 246 E HN 0.548 nan 8.360 nan 0.000 0.410 247 S N 3.019 118.484 115.700 -0.392 0.000 2.588 247 S HA 0.376 4.847 4.470 0.000 0.000 0.275 247 S C -0.493 173.853 174.600 -0.423 0.000 1.130 247 S CA -0.580 57.242 58.200 -0.630 0.000 0.855 247 S CB 1.626 64.446 63.200 -0.632 0.000 1.116 247 S HN 0.736 nan 8.310 nan 0.000 0.472 248 N N 1.228 119.518 118.700 -0.682 0.000 2.397 248 N HA 0.274 5.014 4.740 0.000 0.000 0.190 248 N C 0.156 175.329 175.510 -0.562 0.000 1.099 248 N CA 0.461 53.271 53.050 -0.400 0.000 0.876 248 N CB 0.678 38.869 38.487 -0.493 0.000 1.143 248 N HN 0.962 nan 8.380 nan 0.000 0.468 249 G N 1.302 109.673 108.800 -0.714 0.000 2.372 249 G HA2 -0.040 3.920 3.960 0.000 0.000 0.207 249 G HA3 -0.040 3.920 3.960 0.000 0.000 0.207 249 G C -1.444 172.842 174.900 -1.023 0.000 1.473 249 G CA -0.720 43.741 45.100 -1.066 0.000 1.183 249 G HN 0.270 nan 8.290 nan 0.000 0.607 250 N N 0.404 118.715 118.700 -0.650 0.000 2.547 250 N HA 0.223 4.963 4.740 0.000 0.000 0.285 250 N C -0.596 174.800 175.510 -0.190 0.000 1.600 250 N CA -0.432 52.203 53.050 -0.691 0.000 0.872 250 N CB 0.592 38.791 38.487 -0.480 0.000 1.412 250 N HN 0.427 nan 8.380 nan 0.000 0.489 251 F N 1.624 121.411 119.950 -0.272 0.000 2.420 251 F HA 0.477 5.004 4.527 0.000 0.000 0.352 251 F C -0.215 175.541 175.800 -0.073 0.000 1.108 251 F CA -1.384 56.528 58.000 -0.147 0.000 1.162 251 F CB 0.319 39.225 39.000 -0.157 0.000 1.118 251 F HN -0.029 nan 8.300 nan 0.000 0.510 252 I N 6.700 127.164 120.570 -0.177 0.000 2.307 252 I HA 0.351 4.521 4.170 0.000 0.000 0.287 252 I C 0.141 175.906 176.117 -0.587 0.000 1.054 252 I CA -0.336 60.798 61.300 -0.277 0.000 1.218 252 I CB 0.681 38.664 38.000 -0.028 0.000 1.398 252 I HN 0.724 nan 8.210 nan 0.000 0.475 253 A N 9.060 131.318 122.820 -0.936 0.000 2.388 253 A HA 0.603 4.923 4.320 0.000 0.000 0.257 253 A C -2.328 175.056 177.584 -0.333 0.000 1.095 253 A CA -1.357 50.046 52.037 -1.056 0.000 0.791 253 A CB -0.214 18.252 19.000 -0.890 0.000 1.029 253 A HN 0.361 nan 8.150 nan 0.000 0.489 254 P HA 0.045 nan 4.420 nan 0.000 0.268 254 P C 0.117 177.392 177.300 -0.043 0.000 1.208 254 P CA 0.288 63.380 63.100 -0.013 0.000 0.777 254 P CB 0.939 32.669 31.700 0.051 0.000 0.875 255 E N 1.199 121.368 120.200 -0.052 0.000 2.354 255 E HA 0.038 4.388 4.350 0.000 0.000 0.203 255 E C -0.399 175.936 176.600 -0.443 0.000 0.841 255 E CA 0.129 56.387 56.400 -0.237 0.000 1.046 255 E CB 0.278 29.822 29.700 -0.260 0.000 1.040 255 E HN 0.426 nan 8.360 nan 0.000 0.504 256 Y N -0.038 120.197 120.300 -0.108 0.000 2.509 256 Y HA 0.708 5.259 4.550 0.000 0.000 0.341 256 Y C -0.003 175.707 175.900 -0.317 0.000 1.038 256 Y CA -0.712 57.251 58.100 -0.228 0.000 1.089 256 Y CB 2.216 40.521 38.460 -0.259 0.000 1.241 256 Y HN 0.096 nan 8.280 nan 0.000 0.468 257 A N 1.019 123.687 122.820 -0.254 0.000 2.530 257 A HA 0.821 5.141 4.320 0.000 0.000 0.288 257 A C -2.339 174.897 177.584 -0.581 0.000 1.172 257 A CA -0.789 51.045 52.037 -0.337 0.000 0.733 257 A CB 1.033 19.991 19.000 -0.069 0.000 1.320 257 A HN 0.662 nan 8.150 nan 0.000 0.419 258 Y N 1.012 121.264 120.300 -0.081 0.000 2.328 258 Y HA 0.392 4.942 4.550 0.000 0.000 0.336 258 Y C 0.487 176.279 175.900 -0.180 0.000 0.960 258 Y CA -0.520 57.407 58.100 -0.288 0.000 1.134 258 Y CB 1.657 39.785 38.460 -0.553 0.000 1.166 258 Y HN 0.508 nan 8.280 nan 0.000 0.464 259 K N 4.372 124.755 120.400 -0.028 0.000 2.401 259 K HA 0.423 4.743 4.320 0.000 0.000 0.278 259 K C -0.769 175.863 176.600 0.053 0.000 1.018 259 K CA 0.249 56.572 56.287 0.060 0.000 0.981 259 K CB 0.689 33.262 32.500 0.121 0.000 0.933 259 K HN 0.634 nan 8.250 nan 0.000 0.477 260 I N 2.394 123.045 120.570 0.136 0.000 2.644 260 I HA 0.184 4.354 4.170 0.000 0.000 0.291 260 I C -1.135 175.074 176.117 0.154 0.000 1.180 260 I CA -1.009 60.397 61.300 0.175 0.000 1.040 260 I CB 2.383 40.496 38.000 0.187 0.000 1.255 260 I HN 0.195 nan 8.210 nan 0.000 0.422 261 V N 5.508 125.510 119.914 0.146 0.000 2.443 261 V HA 0.370 4.491 4.120 0.000 0.000 0.293 261 V C -0.399 175.717 176.094 0.036 0.000 1.021 261 V CA -0.718 61.631 62.300 0.083 0.000 0.848 261 V CB 1.886 33.750 31.823 0.068 0.000 0.998 261 V HN 0.595 nan 8.190 nan 0.000 0.424 262 K N 4.333 124.751 120.400 0.030 0.000 2.293 262 K HA 0.519 4.839 4.320 0.000 0.000 0.267 262 K C 0.176 176.775 176.600 -0.000 0.000 1.010 262 K CA -0.171 56.116 56.287 -0.000 0.000 0.875 262 K CB 0.969 33.487 32.500 0.030 0.000 1.106 262 K HN 0.511 nan 8.250 nan 0.000 0.450 263 K N 2.826 123.212 120.400 -0.023 0.000 2.564 263 K HA 0.184 4.504 4.320 0.000 0.000 0.205 263 K C -0.739 175.853 176.600 -0.014 0.000 1.053 263 K CA -0.324 55.956 56.287 -0.011 0.000 1.072 263 K CB 0.720 33.212 32.500 -0.012 0.000 0.822 263 K HN 0.612 nan 8.250 nan 0.000 0.497 264 D N 0.416 120.802 120.400 -0.024 0.000 2.340 264 D HA 0.342 4.983 4.640 0.000 0.000 0.243 264 D C 0.340 176.596 176.300 -0.075 0.000 0.988 264 D CA 0.066 54.023 54.000 -0.072 0.000 0.959 264 D CB 2.030 42.821 40.800 -0.015 0.000 1.226 264 D HN 0.110 nan 8.370 nan 0.000 0.509 265 S N -0.038 115.575 115.700 -0.145 0.000 4.244 265 S HA 0.582 5.052 4.470 0.000 0.000 0.239 265 S C -0.275 174.250 174.600 -0.125 0.000 1.097 265 S CA -0.340 57.815 58.200 -0.075 0.000 1.376 265 S CB 1.869 65.075 63.200 0.010 0.000 1.691 265 S HN 0.444 nan 8.310 nan 0.000 0.661 266 T N -0.372 114.151 114.554 -0.051 0.000 2.739 266 T HA 0.628 4.978 4.350 0.000 0.000 0.303 266 T C -2.155 172.544 174.700 -0.002 0.000 1.389 266 T CA -0.536 61.548 62.100 -0.027 0.000 1.001 266 T CB 1.125 70.000 68.868 0.012 0.000 1.436 266 T HN 0.512 nan 8.240 nan 0.000 0.500 267 I N 2.403 122.963 120.570 -0.016 0.000 2.331 267 I HA 0.502 4.672 4.170 0.000 0.000 0.292 267 I C 0.215 176.313 176.117 -0.032 0.000 0.998 267 I CA -0.186 61.094 61.300 -0.033 0.000 1.267 267 I CB 1.382 39.332 38.000 -0.083 0.000 1.386 267 I HN 0.573 nan 8.210 nan 0.000 0.476 268 M N 6.466 126.059 119.600 -0.012 0.000 2.318 268 M HA 0.423 4.903 4.480 0.000 0.000 0.347 268 M C -0.918 175.346 176.300 -0.060 0.000 1.175 268 M CA -0.514 54.759 55.300 -0.046 0.000 1.075 268 M CB 0.679 33.259 32.600 -0.034 0.000 1.614 268 M HN 0.301 nan 8.290 nan 0.000 0.456 269 K N 3.313 123.665 120.400 -0.080 0.000 2.293 269 K HA 0.447 4.767 4.320 0.000 0.000 0.267 269 K C -1.261 175.290 176.600 -0.081 0.000 1.010 269 K CA -0.235 56.009 56.287 -0.072 0.000 0.875 269 K CB 1.501 33.967 32.500 -0.056 0.000 1.106 269 K HN 0.756 nan 8.250 nan 0.000 0.450 270 S N 1.752 117.409 115.700 -0.072 0.000 2.547 270 S HA 0.276 4.746 4.470 0.000 0.000 0.270 270 S C -0.438 174.127 174.600 -0.058 0.000 1.150 270 S CA -0.577 57.582 58.200 -0.070 0.000 0.850 270 S CB 1.088 64.242 63.200 -0.077 0.000 1.118 270 S HN 0.464 nan 8.310 nan 0.000 0.461 271 E N 2.129 122.300 120.200 -0.049 0.000 2.476 271 E HA 0.282 4.633 4.350 0.000 0.000 0.196 271 E C 0.186 176.762 176.600 -0.039 0.000 1.029 271 E CA -0.036 56.337 56.400 -0.044 0.000 0.896 271 E CB 0.090 29.771 29.700 -0.033 0.000 1.012 271 E HN 0.530 nan 8.360 nan 0.000 0.475 272 L N 1.001 122.201 121.223 -0.039 0.000 2.466 272 L HA 0.191 4.531 4.340 0.000 0.000 0.257 272 L C 0.772 177.629 176.870 -0.021 0.000 1.189 272 L CA 0.079 54.902 54.840 -0.028 0.000 0.813 272 L CB 0.607 42.647 42.059 -0.032 0.000 1.118 272 L HN -0.096 nan 8.230 nan 0.000 0.471 273 E N -0.564 119.631 120.200 -0.007 0.000 2.264 273 E HA 0.216 4.566 4.350 0.000 0.000 0.260 273 E C -1.257 175.378 176.600 0.060 0.000 0.961 273 E CA -0.876 55.534 56.400 0.016 0.000 0.834 273 E CB 1.546 31.252 29.700 0.009 0.000 1.230 273 E HN 0.283 nan 8.360 nan 0.000 0.412 274 Y N 0.339 120.604 120.300 -0.058 0.000 2.805 274 Y HA 0.233 4.783 4.550 0.000 0.000 0.337 274 Y C 0.184 176.069 175.900 -0.025 0.000 1.252 274 Y CA 0.588 58.662 58.100 -0.044 0.000 1.515 274 Y CB 0.598 39.023 38.460 -0.058 0.000 1.305 274 Y HN 0.416 nan 8.280 nan 0.000 0.600 275 G N 5.144 113.620 108.800 -0.540 0.000 2.702 275 G HA2 0.277 4.237 3.960 0.000 0.000 0.295 275 G HA3 0.277 4.237 3.960 0.000 0.000 0.295 275 G C -1.366 173.080 174.900 -0.756 0.000 1.446 275 G CA -1.205 43.625 45.100 -0.451 0.000 0.983 275 G HN 0.714 nan 8.290 nan 0.000 0.520 276 N N 0.552 118.890 118.700 -0.602 0.000 2.411 276 N HA 0.362 5.102 4.740 0.000 0.000 0.265 276 N C -0.111 175.246 175.510 -0.256 0.000 1.266 276 N CA 0.389 53.183 53.050 -0.427 0.000 0.889 276 N CB 1.017 39.450 38.487 -0.091 0.000 1.069 276 N HN 0.676 nan 8.380 nan 0.000 0.476 277 c N 2.501 120.985 118.600 -0.194 0.000 2.885 277 c HA 0.465 5.036 4.570 0.000 0.000 0.343 277 c C -2.010 172.050 174.090 -0.050 0.000 1.168 277 c CA -0.913 55.339 56.329 -0.129 0.000 1.106 277 c CB 0.596 42.988 42.510 -0.196 0.000 1.362 277 c HN 0.859 nan 8.230 nan 0.000 0.514 278 N N 1.171 119.859 118.700 -0.020 0.000 2.235 278 N HA 0.886 5.626 4.740 0.000 0.000 0.293 278 N C -0.656 174.857 175.510 0.006 0.000 1.083 278 N CA 0.502 53.560 53.050 0.014 0.000 0.801 278 N CB 2.494 40.993 38.487 0.020 0.000 1.559 278 N HN 1.085 nan 8.380 nan 0.000 0.472 279 T N -1.198 113.365 114.554 0.016 0.000 2.787 279 T HA 0.459 4.810 4.350 0.000 0.000 0.297 279 T C 0.206 174.905 174.700 -0.003 0.000 1.221 279 T CA -0.729 61.369 62.100 -0.003 0.000 1.006 279 T CB 1.614 70.469 68.868 -0.022 0.000 1.328 279 T HN 0.358 nan 8.240 nan 0.000 0.509 280 K N -0.765 119.623 120.400 -0.019 0.000 2.358 280 K HA 0.425 4.745 4.320 0.000 0.000 0.197 280 K C -0.233 176.337 176.600 -0.050 0.000 1.025 280 K CA -0.118 56.155 56.287 -0.024 0.000 1.104 280 K CB 0.337 32.825 32.500 -0.021 0.000 0.855 280 K HN 0.643 nan 8.250 nan 0.000 0.531 281 c N 0.844 119.402 118.600 -0.070 0.000 2.989 281 c HA 0.391 4.961 4.570 0.000 0.000 0.397 281 c C -1.822 172.185 174.090 -0.139 0.000 1.022 281 c CA -0.664 55.599 56.329 -0.111 0.000 1.232 281 c CB 1.172 43.615 42.510 -0.111 0.000 1.638 281 c HN 0.363 nan 8.230 nan 0.000 0.534 282 Q N 2.811 122.492 119.800 -0.199 0.000 2.433 282 Q HA 0.894 5.234 4.340 0.000 0.000 0.279 282 Q C -0.947 174.898 176.000 -0.258 0.000 1.105 282 Q CA -0.019 55.646 55.803 -0.231 0.000 0.815 282 Q CB 2.451 30.984 28.738 -0.341 0.000 1.403 282 Q HN 0.812 nan 8.270 nan 0.000 0.435 283 T N 3.300 117.708 114.554 -0.243 0.000 2.993 283 T HA 0.365 4.715 4.350 0.000 0.000 0.312 283 T C -2.341 172.180 174.700 -0.298 0.000 1.115 283 T CA -1.140 60.796 62.100 -0.274 0.000 1.027 283 T CB 1.597 70.337 68.868 -0.213 0.000 1.116 283 T HN 0.525 nan 8.240 nan 0.000 0.464 284 P HA -0.070 nan 4.420 nan 0.000 0.222 284 P C 1.024 178.178 177.300 -0.243 0.000 1.142 284 P CA 1.280 64.188 63.100 -0.320 0.000 0.788 284 P CB 0.083 31.519 31.700 -0.440 0.000 0.767 285 M N -2.062 117.369 119.600 -0.283 0.000 2.465 285 M HA 0.303 4.783 4.480 0.000 0.000 0.249 285 M C 0.864 176.843 176.300 -0.535 0.000 1.130 285 M CA 0.444 55.542 55.300 -0.335 0.000 1.067 285 M CB 0.584 32.983 32.600 -0.335 0.000 1.394 285 M HN -0.058 nan 8.290 nan 0.000 0.483 286 G N 0.220 108.785 108.800 -0.391 0.000 2.352 286 G HA2 0.427 4.387 3.960 0.000 0.000 0.302 286 G HA3 0.427 4.387 3.960 0.000 0.000 0.302 286 G C -1.798 173.028 174.900 -0.124 0.000 1.370 286 G CA -0.627 44.340 45.100 -0.220 0.000 0.918 286 G HN 0.230 nan 8.290 nan 0.000 0.610 287 A N -0.538 122.258 122.820 -0.040 0.000 2.351 287 A HA 0.755 5.075 4.320 0.000 0.000 0.257 287 A C 0.169 177.751 177.584 -0.003 0.000 1.087 287 A CA -0.089 51.925 52.037 -0.038 0.000 0.798 287 A CB 0.234 19.219 19.000 -0.025 0.000 1.033 287 A HN 0.949 nan 8.150 nan 0.000 0.488 288 I N 1.732 122.278 120.570 -0.040 0.000 2.418 288 I HA 0.158 4.328 4.170 0.000 0.000 0.287 288 I C -0.235 175.863 176.117 -0.032 0.000 1.008 288 I CA -0.566 60.716 61.300 -0.030 0.000 1.104 288 I CB 1.748 39.696 38.000 -0.088 0.000 1.264 288 I HN 0.629 nan 8.210 nan 0.000 0.438 289 N N 5.141 123.833 118.700 -0.013 0.000 2.968 289 N HA 0.071 4.811 4.740 0.000 0.000 0.271 289 N C -0.141 175.362 175.510 -0.011 0.000 1.174 289 N CA -0.131 52.911 53.050 -0.013 0.000 1.096 289 N CB 0.281 38.764 38.487 -0.008 0.000 1.403 289 N HN 0.609 nan 8.380 nan 0.000 0.522 290 S N 0.191 115.878 115.700 -0.021 0.000 2.585 290 S HA 0.371 4.841 4.470 0.000 0.000 0.273 290 S C 0.747 175.339 174.600 -0.013 0.000 1.339 290 S CA -0.453 57.736 58.200 -0.018 0.000 1.028 290 S CB 1.538 64.717 63.200 -0.035 0.000 0.906 290 S HN 0.334 nan 8.310 nan 0.000 0.528 291 S N 0.142 115.837 115.700 -0.007 0.000 2.597 291 S HA 0.211 4.681 4.470 0.000 0.000 0.275 291 S C 0.161 174.750 174.600 -0.018 0.000 1.040 291 S CA -0.404 57.788 58.200 -0.012 0.000 1.187 291 S CB -0.097 63.101 63.200 -0.004 0.000 0.988 291 S HN 0.595 nan 8.310 nan 0.000 0.490 292 M N 2.990 122.590 119.600 -0.000 0.000 2.240 292 M HA 0.246 4.726 4.480 0.000 0.000 0.333 292 M C -2.010 174.247 176.300 -0.071 0.000 1.110 292 M CA -1.915 53.388 55.300 0.004 0.000 1.173 292 M CB -0.642 31.998 32.600 0.067 0.000 1.458 292 M HN -0.047 nan 8.290 nan 0.000 0.458 293 P HA 0.193 nan 4.420 nan 0.000 0.255 293 P C -0.855 175.944 177.300 -0.835 0.000 1.248 293 P CA 0.538 63.321 63.100 -0.529 0.000 0.807 293 P CB 0.131 31.386 31.700 -0.742 0.000 1.150 294 F N 0.538 120.531 119.950 0.071 0.000 2.591 294 F HA 0.443 4.970 4.527 0.000 0.000 0.309 294 F C 0.635 176.513 175.800 0.129 0.000 1.098 294 F CA -0.945 57.095 58.000 0.068 0.000 0.937 294 F CB 1.633 40.631 39.000 -0.003 0.000 1.250 294 F HN -0.095 nan 8.300 nan 0.000 0.447 295 H N 0.502 119.706 119.070 0.223 0.000 2.946 295 H HA 0.481 5.037 4.556 0.000 0.000 0.365 295 H C -1.416 173.987 175.328 0.126 0.000 1.197 295 H CA -1.084 55.064 56.048 0.167 0.000 1.131 295 H CB 2.032 31.897 29.762 0.171 0.000 1.849 295 H HN 0.610 nan 8.280 nan 0.000 0.555 296 N N 1.192 119.911 118.700 0.032 0.000 2.305 296 N HA 0.078 4.818 4.740 0.000 0.000 0.248 296 N C 0.590 176.274 175.510 0.290 0.000 1.290 296 N CA -0.311 52.680 53.050 -0.097 0.000 0.873 296 N CB 0.093 38.508 38.487 -0.118 0.000 1.261 296 N HN 0.500 nan 8.380 nan 0.000 0.504 297 I N -0.366 120.554 120.570 0.583 0.000 2.162 297 I HA -0.001 4.169 4.170 0.000 0.000 0.238 297 I C 0.217 176.596 176.117 0.437 0.000 1.076 297 I CA 1.228 62.821 61.300 0.488 0.000 1.353 297 I CB -0.668 37.601 38.000 0.449 0.000 1.063 297 I HN 0.276 nan 8.210 nan 0.000 0.408 298 H N 0.569 119.830 119.070 0.318 0.000 3.140 298 H HA 0.173 4.729 4.556 0.000 0.000 0.336 298 H C -2.219 172.796 175.328 -0.523 0.000 1.142 298 H CA -0.975 55.023 56.048 -0.082 0.000 1.308 298 H CB 2.616 32.344 29.762 -0.057 0.000 1.970 298 H HN -0.223 nan 8.280 nan 0.000 0.521 299 P HA -0.031 nan 4.420 nan 0.000 0.219 299 P C 0.628 177.841 177.300 -0.145 0.000 1.150 299 P CA 0.664 63.339 63.100 -0.708 0.000 0.814 299 P CB 0.745 32.139 31.700 -0.509 0.000 0.787 300 L N 1.525 122.794 121.223 0.077 0.000 2.423 300 L HA 0.170 4.510 4.340 0.000 0.000 0.249 300 L C 0.975 177.745 176.870 -0.166 0.000 1.276 300 L CA -0.422 54.374 54.840 -0.072 0.000 1.199 300 L CB -0.866 41.134 42.059 -0.099 0.000 1.407 300 L HN 0.023 nan 8.230 nan 0.000 0.410 301 T N -1.612 112.875 114.554 -0.112 0.000 2.912 301 T HA 0.762 5.112 4.350 0.000 0.000 0.280 301 T C -0.177 174.431 174.700 -0.154 0.000 0.989 301 T CA -0.658 61.355 62.100 -0.146 0.000 0.995 301 T CB 2.249 71.058 68.868 -0.100 0.000 1.077 301 T HN 0.157 nan 8.240 nan 0.000 0.531 302 I N 0.847 121.291 120.570 -0.209 0.000 2.512 302 I HA 0.643 4.813 4.170 0.000 0.000 0.287 302 I C 0.554 176.558 176.117 -0.189 0.000 1.069 302 I CA -0.259 60.914 61.300 -0.211 0.000 1.056 302 I CB 1.540 39.331 38.000 -0.349 0.000 1.229 302 I HN 1.245 nan 8.210 nan 0.000 0.429 303 G N 4.833 113.565 108.800 -0.113 0.000 2.278 303 G HA2 0.001 3.961 3.960 0.000 0.000 0.265 303 G HA3 0.001 3.961 3.960 0.000 0.000 0.265 303 G C -1.390 173.479 174.900 -0.053 0.000 1.329 303 G CA -0.846 44.205 45.100 -0.083 0.000 1.017 303 G HN 0.505 nan 8.290 nan 0.000 0.472 304 E N 0.080 120.253 120.200 -0.046 0.000 2.070 304 E HA 0.525 4.875 4.350 0.000 0.000 0.261 304 E C -0.596 175.981 176.600 -0.039 0.000 0.926 304 E CA -0.374 56.007 56.400 -0.032 0.000 0.760 304 E CB 0.859 30.544 29.700 -0.025 0.000 1.133 304 E HN 0.616 nan 8.360 nan 0.000 0.420 305 c N 3.687 122.270 118.600 -0.029 0.000 2.529 305 c HA 0.549 5.119 4.570 0.000 0.000 0.329 305 c C -2.044 172.059 174.090 0.023 0.000 1.194 305 c CA -1.833 54.477 56.329 -0.030 0.000 1.779 305 c CB 0.939 43.420 42.510 -0.049 0.000 2.322 305 c HN 0.598 nan 8.230 nan 0.000 0.500 306 P HA 0.065 nan 4.420 nan 0.000 0.267 306 P C -0.696 176.760 177.300 0.260 0.000 1.200 306 P CA 0.151 63.309 63.100 0.096 0.000 0.772 306 P CB 0.408 32.202 31.700 0.155 0.000 0.855 307 K N 2.241 122.711 120.400 0.117 0.000 2.451 307 K HA -0.006 4.314 4.320 0.000 0.000 0.280 307 K C 0.085 176.823 176.600 0.229 0.000 1.020 307 K CA 0.160 56.561 56.287 0.191 0.000 1.008 307 K CB -0.160 32.436 32.500 0.160 0.000 0.917 307 K HN 0.505 nan 8.250 nan 0.000 0.478 308 Y N 2.524 122.814 120.300 -0.016 0.000 2.335 308 Y HA 0.265 4.815 4.550 0.000 0.000 0.331 308 Y C -0.391 175.425 175.900 -0.141 0.000 1.094 308 Y CA -0.257 57.631 58.100 -0.353 0.000 1.253 308 Y CB 0.882 39.176 38.460 -0.277 0.000 1.203 308 Y HN 0.272 nan 8.280 nan 0.000 0.508 309 V N 6.554 126.000 119.914 -0.779 0.000 3.078 309 V HA 0.338 4.458 4.120 0.000 0.000 0.311 309 V C -1.111 174.583 176.094 -0.666 0.000 1.138 309 V CA -1.385 60.608 62.300 -0.513 0.000 1.007 309 V CB 2.355 34.014 31.823 -0.274 0.000 1.045 309 V HN 0.711 nan 8.190 nan 0.000 0.432 310 K N 3.020 123.172 120.400 -0.412 0.000 2.360 310 K HA 0.624 4.944 4.320 0.000 0.000 0.235 310 K C -0.646 175.827 176.600 -0.211 0.000 1.077 310 K CA 0.066 56.165 56.287 -0.312 0.000 1.035 310 K CB 0.497 32.874 32.500 -0.205 0.000 1.623 310 K HN 0.880 nan 8.250 nan 0.000 0.462 311 S N 1.048 116.629 115.700 -0.198 0.000 2.627 311 S HA 0.284 4.754 4.470 0.000 0.000 0.268 311 S C -0.376 174.161 174.600 -0.106 0.000 1.130 311 S CA -1.008 57.109 58.200 -0.139 0.000 0.819 311 S CB 0.774 63.883 63.200 -0.151 0.000 1.100 311 S HN 0.440 nan 8.310 nan 0.000 0.465 312 N N 0.127 118.782 118.700 -0.075 0.000 2.407 312 N HA 0.203 4.943 4.740 0.000 0.000 0.182 312 N C -0.250 175.236 175.510 -0.039 0.000 1.079 312 N CA 0.209 53.231 53.050 -0.047 0.000 0.882 312 N CB 0.112 38.579 38.487 -0.034 0.000 1.106 312 N HN 0.467 nan 8.380 nan 0.000 0.461 313 R N 0.792 121.260 120.500 -0.052 0.000 2.409 313 R HA 0.460 4.800 4.340 0.000 0.000 0.313 313 R C -0.945 175.318 176.300 -0.062 0.000 0.953 313 R CA -0.322 55.753 56.100 -0.043 0.000 0.849 313 R CB 1.403 31.681 30.300 -0.037 0.000 1.171 313 R HN -0.021 nan 8.270 nan 0.000 0.458 314 L N 4.356 125.551 121.223 -0.046 0.000 2.457 314 L HA 0.391 4.731 4.340 0.000 0.000 0.252 314 L C -0.841 176.024 176.870 -0.009 0.000 1.132 314 L CA -0.687 54.120 54.840 -0.055 0.000 0.938 314 L CB 1.708 43.715 42.059 -0.088 0.000 1.246 314 L HN 0.225 nan 8.230 nan 0.000 0.476 315 V N 3.111 123.019 119.914 -0.011 0.000 2.357 315 V HA 0.377 4.497 4.120 0.000 0.000 0.284 315 V C -0.143 175.956 176.094 0.008 0.000 1.018 315 V CA -0.482 61.821 62.300 0.006 0.000 0.841 315 V CB 2.310 34.135 31.823 0.002 0.000 0.991 315 V HN 0.334 nan 8.190 nan 0.000 0.437 316 L N 4.577 125.813 121.223 0.022 0.000 2.309 316 L HA 0.767 5.107 4.340 0.000 0.000 0.282 316 L C 0.601 177.489 176.870 0.029 0.000 1.036 316 L CA -0.128 54.727 54.840 0.024 0.000 0.806 316 L CB 1.552 43.632 42.059 0.035 0.000 1.220 316 L HN 0.739 nan 8.230 nan 0.000 0.429 317 A N 3.275 126.109 122.820 0.024 0.000 2.451 317 A HA 0.447 4.767 4.320 0.000 0.000 0.266 317 A C 0.827 178.439 177.584 0.047 0.000 1.119 317 A CA 0.152 52.207 52.037 0.030 0.000 0.786 317 A CB -0.167 18.843 19.000 0.016 0.000 1.061 317 A HN 0.924 nan 8.150 nan 0.000 0.503 318 T N 2.679 117.279 114.554 0.077 0.000 2.914 318 T HA 0.188 4.539 4.350 0.000 0.000 0.240 318 T C 1.655 176.438 174.700 0.139 0.000 1.025 318 T CA 0.918 63.078 62.100 0.101 0.000 1.198 318 T CB -0.561 68.383 68.868 0.126 0.000 0.892 318 T HN 0.802 nan 8.240 nan 0.000 0.417 319 G N 1.600 110.530 108.800 0.217 0.000 2.608 319 G HA2 0.530 4.490 3.960 0.000 0.000 0.212 319 G HA3 0.530 4.490 3.960 0.000 0.000 0.212 319 G C -0.100 174.847 174.900 0.078 0.000 1.572 319 G CA -0.161 45.074 45.100 0.226 0.000 1.064 319 G HN 0.542 nan 8.290 nan 0.000 0.556 320 L N -3.682 117.561 121.223 0.034 0.000 2.161 320 L HA 0.666 5.006 4.340 0.000 0.000 0.248 320 L C -0.212 176.638 176.870 -0.034 0.000 1.088 320 L CA -1.418 53.414 54.840 -0.014 0.000 0.987 320 L CB 1.212 43.247 42.059 -0.039 0.000 1.563 320 L HN 0.192 nan 8.230 nan 0.000 0.472 321 R N 1.677 122.137 120.500 -0.067 0.000 2.459 321 R HA 0.114 4.454 4.340 0.000 0.000 0.301 321 R C -0.319 176.001 176.300 0.034 0.000 1.286 321 R CA 0.106 56.183 56.100 -0.038 0.000 1.046 321 R CB -0.709 29.550 30.300 -0.069 0.000 1.071 321 R HN 0.501 nan 8.270 nan 0.000 0.512 322 N N 2.219 120.921 118.700 0.003 0.000 2.868 322 N HA 0.005 4.745 4.740 0.000 0.000 0.252 322 N C -0.940 174.564 175.510 -0.011 0.000 1.130 322 N CA -0.205 52.840 53.050 -0.008 0.000 1.026 322 N CB 0.568 39.009 38.487 -0.077 0.000 1.335 322 N HN 0.452 nan 8.380 nan 0.000 0.516 323 S N 2.765 118.475 115.700 0.017 0.000 2.449 323 S HA 0.533 5.003 4.470 0.000 0.000 0.310 323 S C -1.630 172.967 174.600 -0.004 0.000 1.096 323 S CA -1.023 57.179 58.200 0.004 0.000 1.095 323 S CB 1.426 64.635 63.200 0.013 0.000 1.007 323 S HN 0.398 nan 8.310 nan 0.000 0.474 324 P HA 0.000 nan 4.420 nan 0.000 0.216 324 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 324 P CB 0.000 31.687 31.700 -0.021 0.000 0.726