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 3ohk_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII AR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.559 177.584 -0.042 0.000 1.274 2 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 2 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 3 V N 1.280 121.155 119.914 -0.065 0.000 3.511 3 V HA -0.149 3.971 4.120 0.000 0.000 0.502 3 V C -0.366 175.685 176.094 -0.072 0.000 0.682 3 V CA 1.324 63.584 62.300 -0.067 0.000 2.051 3 V CB -0.432 31.372 31.823 -0.032 0.000 2.482 3 V HN 0.716 nan 8.190 nan 0.000 0.508 4 K N 5.036 125.379 120.400 -0.096 0.000 2.201 4 K HA 0.576 4.896 4.320 0.000 0.000 0.278 4 K C -0.283 176.247 176.600 -0.117 0.000 1.027 4 K CA -0.827 55.361 56.287 -0.165 0.000 0.909 4 K CB 1.328 33.654 32.500 -0.291 0.000 1.062 4 K HN 0.436 nan 8.250 nan 0.000 0.465 5 K N 1.505 121.837 120.400 -0.114 0.000 2.098 5 K HA 0.454 4.774 4.320 0.000 0.000 0.244 5 K C -0.601 175.918 176.600 -0.136 0.000 1.014 5 K CA -0.218 56.075 56.287 0.011 0.000 0.917 5 K CB 0.426 32.950 32.500 0.040 0.000 1.072 5 K HN 0.260 nan 8.250 nan 0.000 0.477 6 F N 0.175 120.142 119.950 0.030 0.000 2.598 6 F HA 0.452 4.979 4.527 0.000 0.000 0.327 6 F C 0.489 176.308 175.800 0.032 0.000 1.057 6 F CA -0.991 57.041 58.000 0.053 0.000 0.957 6 F CB 1.243 40.257 39.000 0.023 0.000 1.278 6 F HN 0.115 nan 8.300 nan 0.000 0.484 7 K N 2.010 122.589 120.400 0.298 0.000 2.219 7 K HA 0.217 4.537 4.320 0.000 0.000 0.258 7 K C -2.263 174.393 176.600 0.093 0.000 1.008 7 K CA -1.380 55.029 56.287 0.204 0.000 0.928 7 K CB 0.293 32.951 32.500 0.263 0.000 0.983 7 K HN 0.213 nan 8.250 nan 0.000 0.484 8 P HA 0.050 nan 4.420 nan 0.000 0.214 8 P C -0.647 176.604 177.300 -0.082 0.000 1.826 8 P CA -0.140 62.873 63.100 -0.145 0.000 0.977 8 P CB -0.491 31.113 31.700 -0.159 0.000 1.930 9 Y N -0.155 120.143 120.300 -0.005 0.000 2.546 9 Y HA 0.211 4.761 4.550 0.000 0.000 0.287 9 Y C 0.610 176.500 175.900 -0.017 0.000 1.158 9 Y CA -0.199 57.900 58.100 -0.003 0.000 1.307 9 Y CB -0.681 37.792 38.460 0.021 0.000 1.036 9 Y HN 0.096 nan 8.280 nan 0.000 0.532 10 T N -2.513 111.853 114.554 -0.314 0.000 2.864 10 T HA 0.528 4.878 4.350 0.000 0.000 0.299 10 T C -3.162 171.402 174.700 -0.228 0.000 1.166 10 T CA -2.441 59.545 62.100 -0.189 0.000 1.007 10 T CB 2.632 71.396 68.868 -0.174 0.000 1.219 10 T HN -0.178 nan 8.240 nan 0.000 0.506 11 P HA 0.140 nan 4.420 nan 0.000 0.271 11 P C 0.910 178.100 177.300 -0.184 0.000 1.244 11 P CA 1.019 64.013 63.100 -0.177 0.000 0.793 11 P CB 0.617 32.256 31.700 -0.102 0.000 0.984 12 S N -1.095 114.512 115.700 -0.155 0.000 2.194 12 S HA -0.319 4.151 4.470 0.000 0.000 0.225 12 S C 1.579 176.061 174.600 -0.197 0.000 1.176 12 S CA 1.571 59.705 58.200 -0.110 0.000 1.694 12 S CB -2.130 61.008 63.200 -0.102 0.000 2.249 12 S HN 0.536 nan 8.310 nan 0.000 0.601 13 R N 2.500 122.817 120.500 -0.306 0.000 2.240 13 R HA 0.247 4.587 4.340 0.000 0.000 0.203 13 R C 2.312 178.424 176.300 -0.314 0.000 1.011 13 R CA 1.272 57.114 56.100 -0.430 0.000 1.007 13 R CB -0.389 29.486 30.300 -0.709 0.000 0.911 13 R HN 0.860 nan 8.270 nan 0.000 0.468 14 R N -1.426 118.867 120.500 -0.346 0.000 2.323 14 R HA 0.029 4.369 4.340 0.000 0.000 0.198 14 R C 0.529 176.582 176.300 -0.411 0.000 0.988 14 R CA 1.145 56.995 56.100 -0.416 0.000 1.041 14 R CB 0.011 29.935 30.300 -0.627 0.000 0.926 14 R HN 0.278 nan 8.270 nan 0.000 0.476 15 F N -0.665 119.254 119.950 -0.051 0.000 2.856 15 F HA 0.312 4.839 4.527 0.000 0.000 0.338 15 F C 0.871 176.661 175.800 -0.017 0.000 1.005 15 F CA -1.019 56.964 58.000 -0.029 0.000 1.155 15 F CB 0.505 39.475 39.000 -0.050 0.000 1.010 15 F HN -0.097 nan 8.300 nan 0.000 0.587 16 M N 1.703 121.377 119.600 0.124 0.000 2.260 16 M HA 0.035 4.515 4.480 0.000 0.000 0.348 16 M C -0.393 176.020 176.300 0.189 0.000 1.342 16 M CA 1.127 56.450 55.300 0.039 0.000 1.040 16 M CB 0.522 33.005 32.600 -0.196 0.000 1.810 16 M HN -0.131 nan 8.290 nan 0.000 0.453 17 T N 4.965 119.622 114.554 0.171 0.000 3.008 17 T HA 0.385 4.735 4.350 0.000 0.000 0.328 17 T C -1.196 173.612 174.700 0.181 0.000 1.020 17 T CA -0.448 61.779 62.100 0.212 0.000 1.043 17 T CB 0.721 69.658 68.868 0.115 0.000 1.010 17 T HN 0.555 nan 8.240 nan 0.000 0.466 18 V N 4.548 124.636 119.914 0.289 0.000 2.686 18 V HA 0.819 4.939 4.120 0.000 0.000 0.295 18 V C 0.753 176.830 176.094 -0.029 0.000 1.057 18 V CA -0.486 61.925 62.300 0.186 0.000 1.012 18 V CB 1.032 33.060 31.823 0.341 0.000 1.006 18 V HN 1.018 nan 8.190 nan 0.000 0.477 19 A N 4.326 127.054 122.820 -0.154 0.000 2.555 19 A HA 0.179 4.499 4.320 0.000 0.000 0.233 19 A C 0.154 177.335 177.584 -0.672 0.000 1.060 19 A CA 0.331 52.145 52.037 -0.371 0.000 0.759 19 A CB -0.141 18.635 19.000 -0.374 0.000 0.995 19 A HN 1.035 nan 8.150 nan 0.000 0.506 20 D N 0.574 120.715 120.400 -0.432 0.000 2.312 20 D HA 0.334 4.974 4.640 0.000 0.000 0.252 20 D C -0.327 175.757 176.300 -0.361 0.000 1.150 20 D CA 0.001 53.801 54.000 -0.334 0.000 0.870 20 D CB 0.031 40.747 40.800 -0.139 0.000 1.153 20 D HN 0.335 nan 8.370 nan 0.000 0.457 21 F N 2.027 122.006 119.950 0.048 0.000 2.668 21 F HA 0.071 4.598 4.527 0.000 0.000 0.297 21 F C 2.305 178.126 175.800 0.035 0.000 1.124 21 F CA -0.310 57.722 58.000 0.053 0.000 1.353 21 F CB 0.045 39.072 39.000 0.045 0.000 0.992 21 F HN 0.408 nan 8.300 nan 0.000 0.524 22 S N 0.020 115.799 115.700 0.130 0.000 2.378 22 S HA -0.262 4.208 4.470 0.000 0.000 0.229 22 S C 1.356 176.010 174.600 0.091 0.000 1.052 22 S CA 1.518 59.770 58.200 0.088 0.000 1.084 22 S CB -0.323 62.903 63.200 0.042 0.000 0.950 22 S HN 0.382 nan 8.310 nan 0.000 0.440 23 E N 0.907 121.162 120.200 0.093 0.000 2.311 23 E HA 0.357 4.707 4.350 0.000 0.000 0.198 23 E C -0.546 176.101 176.600 0.078 0.000 1.115 23 E CA -0.065 56.377 56.400 0.070 0.000 1.140 23 E CB -0.069 29.661 29.700 0.050 0.000 1.204 23 E HN 0.620 nan 8.360 nan 0.000 0.446 24 I N 1.636 122.265 120.570 0.098 0.000 2.337 24 I HA 0.002 4.172 4.170 0.000 0.000 0.285 24 I C 0.595 176.741 176.117 0.048 0.000 1.041 24 I CA -0.355 60.995 61.300 0.084 0.000 1.199 24 I CB 1.322 39.390 38.000 0.112 0.000 1.370 24 I HN -0.165 nan 8.210 nan 0.000 0.470 25 T N 6.655 121.229 114.554 0.032 0.000 2.596 25 T HA -0.097 4.253 4.350 0.000 0.000 0.252 25 T C 0.633 175.340 174.700 0.012 0.000 1.033 25 T CA -0.182 61.928 62.100 0.016 0.000 1.215 25 T CB -0.242 68.629 68.868 0.004 0.000 1.011 25 T HN 0.469 nan 8.240 nan 0.000 0.498 26 K N 4.348 124.753 120.400 0.009 0.000 1.819 26 K HA -0.018 4.302 4.320 0.000 0.000 0.222 26 K C 0.929 177.529 176.600 -0.001 0.000 1.205 26 K CA 0.579 56.867 56.287 0.003 0.000 1.441 26 K CB -0.750 31.752 32.500 0.003 0.000 0.860 26 K HN 0.549 nan 8.250 nan 0.000 0.354 27 T N 0.007 114.559 114.554 -0.003 0.000 3.361 27 T HA 0.061 4.411 4.350 0.000 0.000 0.241 27 T C 0.123 174.816 174.700 -0.011 0.000 0.998 27 T CA 0.543 62.645 62.100 0.002 0.000 1.215 27 T CB 0.241 69.121 68.868 0.020 0.000 1.196 27 T HN 0.738 nan 8.240 nan 0.000 0.376 28 E N 0.169 120.351 120.200 -0.029 0.000 3.828 28 E HA -0.130 4.220 4.350 0.000 0.000 0.204 28 E C -2.219 174.362 176.600 -0.032 0.000 1.151 28 E CA 0.901 57.266 56.400 -0.059 0.000 2.228 28 E CB -2.319 27.340 29.700 -0.069 0.000 1.784 28 E HN 0.466 nan 8.360 nan 0.000 0.378 29 P HA 0.150 nan 4.420 nan 0.000 0.276 29 P C -0.329 176.997 177.300 0.044 0.000 1.244 29 P CA 0.214 63.317 63.100 0.006 0.000 0.801 29 P CB 0.585 32.288 31.700 0.006 0.000 1.006 30 E N 0.656 120.890 120.200 0.057 0.000 2.620 30 E HA 0.113 4.463 4.350 0.000 0.000 0.255 30 E C 0.029 176.712 176.600 0.138 0.000 1.346 30 E CA -0.403 56.067 56.400 0.116 0.000 1.013 30 E CB 0.149 29.898 29.700 0.081 0.000 1.131 30 E HN 0.326 nan 8.360 nan 0.000 0.608 31 K N 0.828 121.362 120.400 0.222 0.000 2.222 31 K HA 0.079 4.399 4.320 0.000 0.000 0.243 31 K C -0.352 176.294 176.600 0.077 0.000 1.160 31 K CA -0.068 56.280 56.287 0.102 0.000 1.090 31 K CB -0.182 32.293 32.500 -0.041 0.000 1.694 31 K HN 0.379 nan 8.250 nan 0.000 0.361 32 S N 4.310 120.045 115.700 0.059 0.000 3.129 32 S HA -0.075 4.395 4.470 0.000 0.000 0.371 32 S C 0.534 175.150 174.600 0.027 0.000 1.196 32 S CA 0.984 59.209 58.200 0.041 0.000 0.989 32 S CB -0.326 62.890 63.200 0.027 0.000 0.695 32 S HN 0.718 nan 8.310 nan 0.000 0.499 33 L N 2.115 123.356 121.223 0.029 0.000 7.635 33 L HA -0.159 4.181 4.340 0.000 0.000 0.053 33 L C 0.266 177.147 176.870 0.018 0.000 2.167 33 L CA 0.484 55.331 54.840 0.013 0.000 1.164 33 L CB -1.185 40.868 42.059 -0.009 0.000 3.138 33 L HN 0.596 nan 8.230 nan 0.000 1.258 34 V N 4.319 124.227 119.914 -0.011 0.000 2.500 34 V HA 0.123 4.243 4.120 0.000 0.000 0.267 34 V C 0.245 176.371 176.094 0.054 0.000 0.977 34 V CA 1.081 63.371 62.300 -0.015 0.000 1.151 34 V CB -1.470 30.298 31.823 -0.091 0.000 1.013 34 V HN 0.544 nan 8.190 nan 0.000 0.467 35 K N 4.531 124.981 120.400 0.083 0.000 5.226 35 K HA -0.135 4.185 4.320 0.000 0.000 0.572 35 K C -2.766 173.894 176.600 0.100 0.000 2.579 35 K CA 0.390 56.737 56.287 0.100 0.000 2.030 35 K CB -1.040 31.554 32.500 0.157 0.000 2.527 35 K HN 0.570 nan 8.250 nan 0.000 0.150 36 P HA 0.532 nan 4.420 nan 0.000 0.292 36 P C -0.681 176.688 177.300 0.114 0.000 1.304 36 P CA -0.762 62.385 63.100 0.079 0.000 0.848 36 P CB 1.035 32.773 31.700 0.064 0.000 1.260 37 L N -0.631 120.699 121.223 0.178 0.000 2.319 37 L HA 0.490 4.830 4.340 0.000 0.000 0.267 37 L C 0.864 177.813 176.870 0.133 0.000 1.011 37 L CA -1.300 53.629 54.840 0.148 0.000 0.818 37 L CB 1.523 43.683 42.059 0.169 0.000 1.316 37 L HN 0.390 nan 8.230 nan 0.000 0.432 38 K N 2.452 122.903 120.400 0.084 0.000 2.530 38 K HA -0.056 4.264 4.320 0.000 0.000 0.280 38 K C -0.375 176.270 176.600 0.076 0.000 1.004 38 K CA 0.346 56.675 56.287 0.070 0.000 1.071 38 K CB 0.461 32.987 32.500 0.043 0.000 0.876 38 K HN 0.462 nan 8.250 nan 0.000 0.487 39 K N 3.705 124.157 120.400 0.087 0.000 2.293 39 K HA 0.119 4.439 4.320 0.000 0.000 0.267 39 K C -1.099 175.521 176.600 0.034 0.000 1.010 39 K CA -0.455 55.868 56.287 0.059 0.000 0.875 39 K CB 1.147 33.717 32.500 0.117 0.000 1.106 39 K HN 0.496 nan 8.250 nan 0.000 0.450 40 T N 3.287 117.843 114.554 0.003 0.000 2.775 40 T HA 0.123 4.473 4.350 0.000 0.000 0.287 40 T C 0.448 175.156 174.700 0.014 0.000 0.909 40 T CA -0.299 61.806 62.100 0.007 0.000 1.081 40 T CB 0.533 69.398 68.868 -0.005 0.000 0.891 40 T HN 0.717 nan 8.240 nan 0.000 0.544 41 G N 1.931 110.748 108.800 0.029 0.000 2.432 41 G HA2 0.483 4.443 3.960 0.000 0.000 0.239 41 G HA3 0.483 4.443 3.960 0.000 0.000 0.239 41 G C 0.208 175.124 174.900 0.025 0.000 1.291 41 G CA -0.391 44.730 45.100 0.036 0.000 0.863 41 G HN 0.946 nan 8.290 nan 0.000 0.560 42 G N 1.711 110.526 108.800 0.026 0.000 2.524 42 G HA2 0.433 4.393 3.960 0.000 0.000 0.306 42 G HA3 0.433 4.393 3.960 0.000 0.000 0.306 42 G C 0.323 175.236 174.900 0.022 0.000 1.420 42 G CA -0.465 44.647 45.100 0.020 0.000 1.086 42 G HN 0.804 nan 8.290 nan 0.000 0.591 43 R N 0.855 121.369 120.500 0.024 0.000 2.240 43 R HA 0.115 4.455 4.340 0.000 0.000 0.203 43 R C 0.856 177.161 176.300 0.009 0.000 1.011 43 R CA 0.851 56.965 56.100 0.023 0.000 1.007 43 R CB -0.273 30.044 30.300 0.028 0.000 0.911 43 R HN 0.468 nan 8.270 nan 0.000 0.468 44 N N 0.516 119.218 118.700 0.003 0.000 2.725 44 N HA 0.143 4.883 4.740 0.000 0.000 0.312 44 N C -0.391 175.117 175.510 -0.004 0.000 1.295 44 N CA -0.653 52.395 53.050 -0.003 0.000 0.914 44 N CB 0.077 38.560 38.487 -0.006 0.000 1.177 44 N HN 0.154 nan 8.380 nan 0.000 0.601 45 N N -0.476 118.219 118.700 -0.007 0.000 2.835 45 N HA 0.066 4.806 4.740 0.000 0.000 0.293 45 N C -0.757 174.749 175.510 -0.007 0.000 1.345 45 N CA -0.066 52.979 53.050 -0.009 0.000 0.760 45 N CB -0.825 37.654 38.487 -0.013 0.000 1.130 45 N HN 0.551 nan 8.380 nan 0.000 0.441 46 Q N -0.357 119.438 119.800 -0.008 0.000 2.472 46 Q HA 0.560 4.900 4.340 0.000 0.000 0.227 46 Q C 0.445 176.441 176.000 -0.006 0.000 1.156 46 Q CA 0.114 55.913 55.803 -0.006 0.000 0.924 46 Q CB 0.443 29.177 28.738 -0.006 0.000 1.354 46 Q HN 0.887 nan 8.270 nan 0.000 0.525 47 G N 1.773 110.571 108.800 -0.004 0.000 3.178 47 G HA2 -0.184 3.776 3.960 0.000 0.000 0.200 47 G HA3 -0.184 3.776 3.960 0.000 0.000 0.200 47 G C -0.411 174.486 174.900 -0.004 0.000 1.831 47 G CA -0.837 44.261 45.100 -0.003 0.000 1.470 47 G HN 0.363 nan 8.290 nan 0.000 0.591 48 R N 0.707 121.203 120.500 -0.006 0.000 2.514 48 R HA 0.633 4.973 4.340 0.000 0.000 0.301 48 R C 0.267 176.562 176.300 -0.010 0.000 0.962 48 R CA -0.946 55.150 56.100 -0.006 0.000 0.882 48 R CB 1.323 31.620 30.300 -0.005 0.000 1.143 48 R HN 0.500 nan 8.270 nan 0.000 0.452 49 I N 2.217 122.779 120.570 -0.014 0.000 2.826 49 I HA -0.141 4.029 4.170 0.000 0.000 0.295 49 I C 1.317 177.424 176.117 -0.016 0.000 1.213 49 I CA 1.066 62.352 61.300 -0.023 0.000 1.436 49 I CB 0.372 38.344 38.000 -0.048 0.000 1.348 49 I HN 0.738 nan 8.210 nan 0.000 0.570 50 T N 1.733 116.277 114.554 -0.016 0.000 3.144 50 T HA 0.324 4.674 4.350 0.000 0.000 0.290 50 T C -0.064 174.630 174.700 -0.009 0.000 0.966 50 T CA -0.253 61.836 62.100 -0.018 0.000 0.907 50 T CB 0.113 68.962 68.868 -0.032 0.000 1.152 50 T HN 0.242 nan 8.240 nan 0.000 0.532 51 V N 2.153 122.065 119.914 -0.004 0.000 2.524 51 V HA 0.491 4.611 4.120 0.000 0.000 0.297 51 V C -0.312 175.759 176.094 -0.037 0.000 1.035 51 V CA -1.183 61.128 62.300 0.020 0.000 0.867 51 V CB 1.822 33.672 31.823 0.045 0.000 1.004 51 V HN 0.320 nan 8.190 nan 0.000 0.426 52 R N 3.275 123.703 120.500 -0.121 0.000 2.707 52 R HA 0.443 4.783 4.340 0.000 0.000 0.270 52 R C 0.280 176.362 176.300 -0.365 0.000 1.083 52 R CA -0.262 55.504 56.100 -0.557 0.000 1.182 52 R CB 0.022 29.567 30.300 -1.258 0.000 1.084 52 R HN 0.629 nan 8.270 nan 0.000 0.528 53 F N -2.207 117.750 119.950 0.012 0.000 3.069 53 F HA -0.298 4.229 4.527 0.000 0.000 0.285 53 F C 0.176 176.010 175.800 0.056 0.000 0.827 53 F CA 0.543 58.557 58.000 0.022 0.000 1.108 53 F CB -1.458 37.546 39.000 0.007 0.000 1.252 53 F HN 0.390 nan 8.300 nan 0.000 0.483 54 R N 0.853 121.434 120.500 0.135 0.000 2.573 54 R HA 0.855 5.195 4.340 0.000 0.000 0.272 54 R C 0.742 177.098 176.300 0.094 0.000 1.009 54 R CA 0.002 56.174 56.100 0.120 0.000 1.059 54 R CB 1.330 31.684 30.300 0.089 0.000 1.112 54 R HN 0.466 nan 8.270 nan 0.000 0.517 55 G N -1.045 107.812 108.800 0.096 0.000 2.340 55 G HA2 0.349 4.309 3.960 0.000 0.000 0.527 55 G HA3 0.349 4.309 3.960 0.000 0.000 0.527 55 G C -0.111 174.846 174.900 0.095 0.000 1.381 55 G CA 0.145 45.294 45.100 0.082 0.000 1.001 55 G HN 0.857 nan 8.290 nan 0.000 0.626 56 G N -0.747 108.103 108.800 0.084 0.000 2.641 56 G HA2 0.439 4.399 3.960 0.000 0.000 0.254 56 G HA3 0.439 4.399 3.960 0.000 0.000 0.254 56 G C 1.601 176.574 174.900 0.121 0.000 1.315 56 G CA 1.576 46.732 45.100 0.093 0.000 0.907 56 G HN 3.231 nan 8.290 nan 0.000 0.572 57 G N -2.214 106.678 108.800 0.153 0.000 2.767 57 G HA2 0.256 4.216 3.960 0.000 0.000 0.686 57 G HA3 0.256 4.216 3.960 0.000 0.000 0.686 57 G C -0.032 174.975 174.900 0.179 0.000 1.213 57 G CA 0.797 46.020 45.100 0.205 0.000 0.803 57 G HN 2.262 nan 8.290 nan 0.000 0.603 58 H N 0.666 119.800 119.070 0.108 0.000 3.107 58 H HA 0.238 4.794 4.556 0.000 0.000 0.342 58 H C 1.227 176.587 175.328 0.053 0.000 1.076 58 H CA 1.279 57.356 56.048 0.048 0.000 1.356 58 H CB 0.463 30.243 29.762 0.030 0.000 1.281 58 H HN 0.764 nan 8.280 nan 0.000 0.604 59 K N 2.346 122.755 120.400 0.014 0.000 2.295 59 K HA 0.203 4.523 4.320 0.000 0.000 0.270 59 K C -0.550 176.235 176.600 0.308 0.000 1.011 59 K CA -0.068 56.301 56.287 0.137 0.000 0.953 59 K CB 0.575 33.074 32.500 -0.001 0.000 0.956 59 K HN 0.594 nan 8.250 nan 0.000 0.477 60 R N 3.642 124.251 120.500 0.181 0.000 2.514 60 R HA 0.295 4.635 4.340 0.000 0.000 0.296 60 R C -1.253 175.126 176.300 0.132 0.000 1.012 60 R CA -0.980 55.217 56.100 0.162 0.000 0.897 60 R CB 0.986 31.379 30.300 0.155 0.000 1.184 60 R HN 0.394 nan 8.270 nan 0.000 0.440 61 L N 3.359 124.649 121.223 0.112 0.000 2.395 61 L HA 0.227 4.567 4.340 0.000 0.000 0.269 61 L C -0.349 176.595 176.870 0.124 0.000 1.133 61 L CA -0.077 54.826 54.840 0.105 0.000 0.812 61 L CB 0.405 42.507 42.059 0.072 0.000 1.125 61 L HN 0.574 nan 8.230 nan 0.000 0.452 62 Y N 3.650 123.965 120.300 0.025 0.000 2.341 62 Y HA 0.381 4.931 4.550 0.000 0.000 0.340 62 Y C 0.128 176.028 175.900 0.001 0.000 0.997 62 Y CA -0.659 57.447 58.100 0.011 0.000 1.149 62 Y CB 0.587 39.058 38.460 0.018 0.000 1.171 62 Y HN 0.526 nan 8.280 nan 0.000 0.494 63 R N 7.453 127.500 120.500 -0.754 0.000 2.196 63 R HA 0.269 4.609 4.340 0.000 0.000 0.340 63 R C -0.368 175.329 176.300 -1.005 0.000 1.043 63 R CA -0.542 55.172 56.100 -0.644 0.000 0.883 63 R CB 0.701 30.661 30.300 -0.567 0.000 1.078 63 R HN 0.799 nan 8.270 nan 0.000 0.462 64 I N 6.041 126.341 120.570 -0.450 0.000 2.460 64 I HA 0.057 4.227 4.170 0.000 0.000 0.297 64 I C 0.137 176.185 176.117 -0.115 0.000 1.139 64 I CA -0.384 60.844 61.300 -0.121 0.000 1.340 64 I CB -0.028 38.056 38.000 0.140 0.000 1.444 64 I HN 0.532 nan 8.210 nan 0.000 0.557 65 I N 5.529 125.958 120.570 -0.235 0.000 2.934 65 I HA 0.485 4.655 4.170 0.000 0.000 0.315 65 I C -0.702 175.166 176.117 -0.415 0.000 0.997 65 I CA -0.425 60.678 61.300 -0.328 0.000 1.184 65 I CB 1.356 39.046 38.000 -0.516 0.000 1.400 65 I HN 0.497 nan 8.210 nan 0.000 0.549 66 D N 2.665 122.833 120.400 -0.387 0.000 2.317 66 D HA 0.353 4.993 4.640 0.000 0.000 0.234 66 D C -0.143 175.965 176.300 -0.320 0.000 1.112 66 D CA -0.090 53.734 54.000 -0.293 0.000 0.840 66 D CB 0.230 40.940 40.800 -0.150 0.000 1.078 66 D HN 0.472 nan 8.370 nan 0.000 0.486 67 F N 2.000 121.908 119.950 -0.071 0.000 2.740 67 F HA 0.141 4.668 4.527 0.000 0.000 0.304 67 F C 0.937 176.660 175.800 -0.127 0.000 1.098 67 F CA -0.482 57.491 58.000 -0.045 0.000 1.258 67 F CB 0.551 39.553 39.000 0.003 0.000 1.061 67 F HN 0.131 nan 8.300 nan 0.000 0.598 68 K N 1.046 121.339 120.400 -0.179 0.000 2.183 68 K HA 0.438 4.758 4.320 0.000 0.000 0.274 68 K C 0.196 176.368 176.600 -0.714 0.000 1.009 68 K CA -0.659 55.184 56.287 -0.741 0.000 0.888 68 K CB 1.984 33.501 32.500 -1.638 0.000 1.078 68 K HN 0.030 nan 8.250 nan 0.000 0.459 69 R N 1.353 121.518 120.500 -0.558 0.000 2.373 69 R HA 0.030 4.370 4.340 0.000 0.000 0.221 69 R C 1.155 177.219 176.300 -0.393 0.000 0.893 69 R CA 0.183 56.078 56.100 -0.341 0.000 1.049 69 R CB 0.155 30.425 30.300 -0.050 0.000 1.119 69 R HN 0.911 nan 8.270 nan 0.000 0.535 70 W N 1.496 122.516 121.300 -0.467 0.000 2.538 70 W HA -0.019 4.641 4.660 0.000 0.000 0.254 70 W C 0.713 177.111 176.519 -0.201 0.000 1.249 70 W CA 0.034 57.107 57.345 -0.453 0.000 1.253 70 W CB -0.427 28.656 29.460 -0.628 0.000 1.130 70 W HN -0.122 nan 8.180 nan 0.000 0.618 71 D N 1.596 121.555 120.400 -0.736 0.000 2.192 71 D HA -0.230 4.410 4.640 0.000 0.000 0.189 71 D C 0.865 177.076 176.300 -0.149 0.000 1.007 71 D CA 1.981 55.754 54.000 -0.379 0.000 0.859 71 D CB -0.263 40.271 40.800 -0.444 0.000 0.936 71 D HN 0.283 nan 8.370 nan 0.000 0.447 72 K N 0.488 120.789 120.400 -0.166 0.000 3.082 72 K HA 0.204 4.524 4.320 0.000 0.000 0.203 72 K C -0.592 176.012 176.600 0.008 0.000 1.177 72 K CA -0.265 55.949 56.287 -0.123 0.000 1.041 72 K CB 1.459 33.776 32.500 -0.305 0.000 1.312 72 K HN -0.010 nan 8.250 nan 0.000 0.526 73 V N -1.052 118.898 119.914 0.059 0.000 2.694 73 V HA 0.143 4.263 4.120 0.000 0.000 0.306 73 V C 1.312 177.461 176.094 0.092 0.000 1.054 73 V CA 0.316 62.685 62.300 0.115 0.000 1.161 73 V CB 0.075 31.984 31.823 0.143 0.000 0.916 73 V HN 0.821 nan 8.190 nan 0.000 0.490 74 G N 3.476 112.338 108.800 0.104 0.000 2.203 74 G HA2 -0.256 3.704 3.960 0.000 0.000 0.263 74 G HA3 -0.256 3.704 3.960 0.000 0.000 0.263 74 G C -0.110 174.840 174.900 0.083 0.000 1.012 74 G CA 0.477 45.625 45.100 0.080 0.000 0.749 74 G HN 0.958 nan 8.290 nan 0.000 0.512 75 I N 2.040 122.682 120.570 0.119 0.000 2.428 75 I HA 0.252 4.422 4.170 0.000 0.000 0.279 75 I C -1.663 174.592 176.117 0.230 0.000 1.040 75 I CA -2.309 59.084 61.300 0.154 0.000 1.171 75 I CB 1.408 39.494 38.000 0.142 0.000 1.312 75 I HN -0.092 nan 8.210 nan 0.000 0.470 76 P HA 0.171 nan 4.420 nan 0.000 0.271 76 P C -0.610 176.685 177.300 -0.008 0.000 1.233 76 P CA -0.051 63.084 63.100 0.059 0.000 0.795 76 P CB 1.148 32.864 31.700 0.027 0.000 0.936 77 A N 0.247 122.938 122.820 -0.214 0.000 2.594 77 A HA 0.524 4.844 4.320 0.000 0.000 0.295 77 A C -0.873 176.559 177.584 -0.254 0.000 1.071 77 A CA -0.811 50.980 52.037 -0.410 0.000 0.685 77 A CB 1.280 19.502 19.000 -1.297 0.000 1.285 77 A HN 0.500 nan 8.150 nan 0.000 0.405 78 K N 1.307 121.602 120.400 -0.175 0.000 2.201 78 K HA 0.517 4.837 4.320 0.000 0.000 0.278 78 K C -0.846 175.658 176.600 -0.161 0.000 1.027 78 K CA -0.418 55.801 56.287 -0.114 0.000 0.909 78 K CB 1.047 33.521 32.500 -0.044 0.000 1.062 78 K HN 0.426 nan 8.250 nan 0.000 0.465 79 V N 5.295 125.128 119.914 -0.136 0.000 2.377 79 V HA -0.004 4.116 4.120 0.000 0.000 0.254 79 V C 1.108 177.103 176.094 -0.166 0.000 1.060 79 V CA 0.485 62.701 62.300 -0.139 0.000 1.068 79 V CB 0.030 31.803 31.823 -0.084 0.000 1.113 79 V HN 0.985 nan 8.190 nan 0.000 0.484 80 A N 4.362 127.006 122.820 -0.293 0.000 2.072 80 A HA 0.641 4.961 4.320 0.000 0.000 0.216 80 A C 1.061 178.499 177.584 -0.244 0.000 1.156 80 A CA 0.991 52.788 52.037 -0.400 0.000 0.701 80 A CB 0.141 18.459 19.000 -1.135 0.000 0.816 80 A HN 1.295 nan 8.150 nan 0.000 0.458 81 A N -1.232 121.485 122.820 -0.171 0.000 2.586 81 A HA 0.566 4.886 4.320 0.000 0.000 0.296 81 A C -1.314 176.261 177.584 -0.015 0.000 1.040 81 A CA -0.486 51.507 52.037 -0.074 0.000 0.701 81 A CB 0.256 19.221 19.000 -0.060 0.000 1.277 81 A HN 0.221 nan 8.150 nan 0.000 0.413 82 I N 2.030 122.605 120.570 0.008 0.000 2.355 82 I HA 0.385 4.555 4.170 0.000 0.000 0.288 82 I C -0.003 176.138 176.117 0.039 0.000 0.999 82 I CA -0.042 61.273 61.300 0.026 0.000 1.163 82 I CB 1.641 39.653 38.000 0.019 0.000 1.316 82 I HN 0.755 nan 8.210 nan 0.000 0.454 83 E N 4.454 124.676 120.200 0.036 0.000 2.299 83 E HA 0.322 4.672 4.350 0.000 0.000 0.260 83 E C -1.388 175.212 176.600 -0.000 0.000 0.944 83 E CA -0.925 55.492 56.400 0.029 0.000 0.815 83 E CB 2.388 32.109 29.700 0.036 0.000 1.252 83 E HN 0.418 nan 8.360 nan 0.000 0.418 84 Y N 1.358 121.597 120.300 -0.100 0.000 2.319 84 Y HA 0.169 4.719 4.550 0.000 0.000 0.328 84 Y C -0.672 175.137 175.900 -0.152 0.000 1.133 84 Y CA 0.020 58.059 58.100 -0.101 0.000 1.265 84 Y CB 0.877 39.259 38.460 -0.129 0.000 1.218 84 Y HN 0.332 nan 8.280 nan 0.000 0.508 85 D N 8.466 128.469 120.400 -0.662 0.000 2.505 85 D HA 0.258 4.898 4.640 0.000 0.000 0.250 85 D C -2.141 173.815 176.300 -0.574 0.000 1.164 85 D CA -2.480 51.234 54.000 -0.476 0.000 0.870 85 D CB 2.032 42.589 40.800 -0.405 0.000 1.160 85 D HN 0.360 nan 8.370 nan 0.000 0.549 86 P HA -0.027 nan 4.420 nan 0.000 0.234 86 P C 0.223 177.497 177.300 -0.043 0.000 1.167 86 P CA 0.427 63.498 63.100 -0.048 0.000 0.763 86 P CB 0.463 32.265 31.700 0.170 0.000 0.835 87 N N 0.396 119.053 118.700 -0.072 0.000 2.268 87 N HA 0.069 4.809 4.740 0.000 0.000 0.204 87 N C 0.728 176.231 175.510 -0.011 0.000 1.124 87 N CA 0.146 53.206 53.050 0.015 0.000 0.838 87 N CB 0.674 39.227 38.487 0.109 0.000 0.994 87 N HN 0.447 nan 8.380 nan 0.000 0.489 88 R N -1.997 118.443 120.500 -0.101 0.000 2.728 88 R HA 0.340 4.680 4.340 0.000 0.000 0.274 88 R C 0.096 176.273 176.300 -0.205 0.000 1.030 88 R CA -0.617 55.419 56.100 -0.107 0.000 0.876 88 R CB 0.237 30.487 30.300 -0.083 0.000 1.259 88 R HN -0.187 nan 8.270 nan 0.000 0.468 89 S N 0.195 115.746 115.700 -0.248 0.000 2.388 89 S HA 0.127 4.597 4.470 0.000 0.000 0.223 89 S C 1.262 175.660 174.600 -0.337 0.000 1.034 89 S CA 0.328 58.245 58.200 -0.470 0.000 0.963 89 S CB -0.227 62.597 63.200 -0.627 0.000 0.827 89 S HN 0.757 nan 8.310 nan 0.000 0.481 90 A N 2.893 125.580 122.820 -0.220 0.000 2.429 90 A HA 0.422 4.742 4.320 0.000 0.000 0.242 90 A C 0.538 178.017 177.584 -0.175 0.000 1.088 90 A CA -0.189 51.751 52.037 -0.162 0.000 0.784 90 A CB 0.176 19.104 19.000 -0.120 0.000 1.038 90 A HN 0.239 nan 8.150 nan 0.000 0.501 91 R N -0.656 119.768 120.500 -0.127 0.000 2.543 91 R HA 0.528 4.868 4.340 0.000 0.000 0.268 91 R C -0.398 175.825 176.300 -0.127 0.000 1.067 91 R CA -0.656 55.370 56.100 -0.122 0.000 1.142 91 R CB 0.207 30.480 30.300 -0.044 0.000 1.110 91 R HN 0.700 nan 8.270 nan 0.000 0.549 92 I N -1.734 118.747 120.570 -0.149 0.000 2.648 92 I HA 0.658 4.828 4.170 0.000 0.000 0.304 92 I C -0.212 175.895 176.117 -0.017 0.000 1.009 92 I CA -1.098 60.122 61.300 -0.134 0.000 1.114 92 I CB 1.913 39.723 38.000 -0.315 0.000 1.293 92 I HN 0.490 nan 8.210 nan 0.000 0.449 93 A N 5.881 128.731 122.820 0.050 0.000 2.258 93 A HA 0.568 4.888 4.320 0.000 0.000 0.316 93 A C -0.481 177.203 177.584 0.167 0.000 1.279 93 A CA -0.618 51.465 52.037 0.077 0.000 0.876 93 A CB 0.625 19.639 19.000 0.024 0.000 1.170 93 A HN 0.893 nan 8.150 nan 0.000 0.520 94 L N 5.152 126.474 121.223 0.165 0.000 2.342 94 L HA 0.407 4.747 4.340 0.000 0.000 0.285 94 L C -1.295 175.466 176.870 -0.180 0.000 1.095 94 L CA -0.478 54.329 54.840 -0.056 0.000 0.843 94 L CB 0.177 42.167 42.059 -0.115 0.000 1.201 94 L HN 0.671 nan 8.230 nan 0.000 0.445 95 L N 3.073 124.199 121.223 -0.162 0.000 2.329 95 L HA 0.537 4.877 4.340 0.000 0.000 0.279 95 L C -0.399 176.409 176.870 -0.104 0.000 1.014 95 L CA -0.655 54.061 54.840 -0.206 0.000 0.814 95 L CB 1.104 43.032 42.059 -0.218 0.000 1.257 95 L HN 0.299 nan 8.230 nan 0.000 0.424 96 H N 2.109 121.082 119.070 -0.163 0.000 2.604 96 H HA 0.424 4.980 4.556 0.000 0.000 0.306 96 H C -1.012 174.227 175.328 -0.148 0.000 1.075 96 H CA -0.492 55.497 56.048 -0.097 0.000 1.357 96 H CB 0.552 30.271 29.762 -0.071 0.000 1.426 96 H HN 0.550 nan 8.280 nan 0.000 0.470 97 Y N 1.415 121.752 120.300 0.061 0.000 2.310 97 Y HA 0.010 4.560 4.550 0.000 0.000 0.326 97 Y C 1.895 177.797 175.900 0.004 0.000 1.151 97 Y CA -0.554 57.557 58.100 0.019 0.000 1.195 97 Y CB 1.020 39.476 38.460 -0.007 0.000 1.210 97 Y HN 0.412 nan 8.280 nan 0.000 0.483 98 V N -1.123 118.878 119.914 0.146 0.000 2.453 98 V HA -0.284 3.836 4.120 0.000 0.000 0.252 98 V C 1.711 177.851 176.094 0.077 0.000 1.068 98 V CA 2.087 64.436 62.300 0.082 0.000 1.070 98 V CB -0.372 31.491 31.823 0.066 0.000 0.664 98 V HN 0.805 nan 8.190 nan 0.000 0.461 99 D N 0.924 121.395 120.400 0.118 0.000 2.280 99 D HA -0.048 4.592 4.640 0.000 0.000 0.206 99 D C 1.931 178.244 176.300 0.023 0.000 0.988 99 D CA 1.899 55.931 54.000 0.054 0.000 0.886 99 D CB -0.238 40.572 40.800 0.017 0.000 0.914 99 D HN 0.740 nan 8.370 nan 0.000 0.473 100 G N 0.310 109.134 108.800 0.040 0.000 2.420 100 G HA2 -0.329 3.631 3.960 0.000 0.000 0.221 100 G HA3 -0.329 3.631 3.960 0.000 0.000 0.221 100 G C 0.331 175.222 174.900 -0.015 0.000 1.117 100 G CA 0.373 45.467 45.100 -0.011 0.000 0.657 100 G HN 0.569 nan 8.290 nan 0.000 0.512 101 E N 1.928 122.125 120.200 -0.006 0.000 2.452 101 E HA 0.432 4.782 4.350 0.000 0.000 0.261 101 E C 0.075 176.726 176.600 0.086 0.000 0.987 101 E CA 0.231 56.618 56.400 -0.021 0.000 0.926 101 E CB 0.248 29.881 29.700 -0.111 0.000 0.934 101 E HN 0.482 nan 8.360 nan 0.000 0.452 102 K N 4.415 124.842 120.400 0.045 0.000 2.259 102 K HA 0.521 4.841 4.320 0.000 0.000 0.252 102 K C -0.442 176.171 176.600 0.022 0.000 0.936 102 K CA -0.903 55.444 56.287 0.101 0.000 0.810 102 K CB 1.811 34.337 32.500 0.043 0.000 1.143 102 K HN 0.510 nan 8.250 nan 0.000 0.427 103 R N 1.552 122.082 120.500 0.051 0.000 2.869 103 R HA 0.415 4.755 4.340 0.000 0.000 0.263 103 R C -0.956 175.279 176.300 -0.108 0.000 1.066 103 R CA -1.013 55.063 56.100 -0.040 0.000 0.960 103 R CB 0.676 30.986 30.300 0.016 0.000 1.221 103 R HN 0.483 nan 8.270 nan 0.000 0.474 104 Y N -0.036 120.231 120.300 -0.055 0.000 2.420 104 Y HA 0.560 5.110 4.550 0.000 0.000 0.334 104 Y C 0.480 176.308 175.900 -0.120 0.000 1.094 104 Y CA -0.801 57.244 58.100 -0.091 0.000 1.126 104 Y CB 1.955 40.334 38.460 -0.135 0.000 1.217 104 Y HN 0.283 nan 8.280 nan 0.000 0.462 105 I N 3.713 124.337 120.570 0.090 0.000 2.846 105 I HA 0.348 4.518 4.170 0.000 0.000 0.307 105 I C -0.937 175.176 176.117 -0.007 0.000 1.053 105 I CA -1.292 60.017 61.300 0.015 0.000 1.050 105 I CB 1.706 39.737 38.000 0.050 0.000 1.239 105 I HN 0.549 nan 8.210 nan 0.000 0.439 106 I N 5.368 125.938 120.570 -0.000 0.000 2.471 106 I HA 0.289 4.459 4.170 0.000 0.000 0.286 106 I C -0.098 176.007 176.117 -0.019 0.000 1.079 106 I CA -0.124 61.167 61.300 -0.015 0.000 1.398 106 I CB 1.063 39.084 38.000 0.035 0.000 1.403 106 I HN 0.616 nan 8.210 nan 0.000 0.530 107 A N 10.305 133.096 122.820 -0.048 0.000 2.438 107 A HA 0.478 4.798 4.320 0.000 0.000 0.280 107 A C -2.294 175.250 177.584 -0.066 0.000 1.160 107 A CA -1.129 50.890 52.037 -0.030 0.000 0.821 107 A CB -0.764 18.220 19.000 -0.027 0.000 1.101 107 A HN 0.695 nan 8.150 nan 0.000 0.515 108 P HA 0.109 nan 4.420 nan 0.000 0.276 108 P C -0.665 176.644 177.300 0.014 0.000 1.252 108 P CA -0.457 62.630 63.100 -0.021 0.000 0.802 108 P CB 0.696 32.545 31.700 0.247 0.000 1.035 109 D N 0.107 120.520 120.400 0.022 0.000 2.358 109 D HA 0.235 4.875 4.640 0.000 0.000 0.258 109 D C 1.390 177.711 176.300 0.036 0.000 1.223 109 D CA 1.204 55.218 54.000 0.023 0.000 0.886 109 D CB -0.548 40.268 40.800 0.026 0.000 1.120 109 D HN 0.690 nan 8.370 nan 0.000 0.482 110 G N 3.741 112.557 108.800 0.027 0.000 2.176 110 G HA2 -0.220 3.740 3.960 0.000 0.000 0.232 110 G HA3 -0.220 3.740 3.960 0.000 0.000 0.232 110 G C 0.486 175.401 174.900 0.026 0.000 0.986 110 G CA -0.037 45.079 45.100 0.026 0.000 0.643 110 G HN 0.542 nan 8.290 nan 0.000 0.522 111 L N 0.417 121.658 121.223 0.030 0.000 2.529 111 L HA 0.433 4.773 4.340 0.000 0.000 0.287 111 L C 0.387 177.264 176.870 0.012 0.000 1.241 111 L CA 1.364 56.218 54.840 0.024 0.000 0.857 111 L CB 0.846 42.922 42.059 0.027 0.000 1.113 111 L HN 0.520 nan 8.230 nan 0.000 0.504 112 Q N 1.372 121.174 119.800 0.003 0.000 2.389 112 Q HA 0.386 4.726 4.340 0.000 0.000 0.277 112 Q C -0.891 175.100 176.000 -0.015 0.000 1.082 112 Q CA -0.621 55.180 55.803 -0.002 0.000 0.810 112 Q CB 2.552 31.291 28.738 0.001 0.000 1.374 112 Q HN 0.450 nan 8.270 nan 0.000 0.422 113 V N 2.130 122.034 119.914 -0.016 0.000 2.617 113 V HA 0.249 4.369 4.120 0.000 0.000 0.304 113 V C 1.346 177.422 176.094 -0.030 0.000 1.040 113 V CA 2.001 64.283 62.300 -0.030 0.000 1.149 113 V CB 0.233 32.042 31.823 -0.024 0.000 0.914 113 V HN 1.062 nan 8.190 nan 0.000 0.487 114 G N 3.060 111.834 108.800 -0.043 0.000 2.213 114 G HA2 -0.255 3.705 3.960 0.000 0.000 0.236 114 G HA3 -0.255 3.705 3.960 0.000 0.000 0.236 114 G C 0.363 175.244 174.900 -0.032 0.000 0.991 114 G CA 0.348 45.428 45.100 -0.034 0.000 0.629 114 G HN 0.836 nan 8.290 nan 0.000 0.517 115 Q N 0.555 120.335 119.800 -0.033 0.000 2.392 115 Q HA 0.501 4.841 4.340 0.000 0.000 0.262 115 Q C 0.339 176.315 176.000 -0.041 0.000 1.003 115 Q CA 0.078 55.864 55.803 -0.028 0.000 0.888 115 Q CB 0.400 29.127 28.738 -0.019 0.000 1.260 115 Q HN 0.467 nan 8.270 nan 0.000 0.435 116 Q N 1.050 120.830 119.800 -0.033 0.000 2.260 116 Q HA 0.590 4.930 4.340 0.000 0.000 0.238 116 Q C -1.451 174.525 176.000 -0.042 0.000 0.948 116 Q CA -0.341 55.436 55.803 -0.043 0.000 0.895 116 Q CB 1.809 30.532 28.738 -0.025 0.000 1.218 116 Q HN 0.516 nan 8.270 nan 0.000 0.470 117 V N 1.994 121.872 119.914 -0.061 0.000 3.178 117 V HA 0.782 4.902 4.120 0.000 0.000 0.302 117 V C -1.542 174.537 176.094 -0.025 0.000 1.262 117 V CA -0.556 61.721 62.300 -0.038 0.000 1.030 117 V CB 2.550 34.345 31.823 -0.047 0.000 1.074 117 V HN 0.560 nan 8.190 nan 0.000 0.438 118 V N 1.890 121.822 119.914 0.030 0.000 3.278 118 V HA 0.943 5.063 4.120 0.000 0.000 0.288 118 V C -1.359 174.807 176.094 0.121 0.000 1.514 118 V CA 0.207 62.555 62.300 0.079 0.000 1.051 118 V CB 2.382 34.247 31.823 0.070 0.000 1.163 118 V HN 1.598 nan 8.190 nan 0.000 0.458 119 A N 1.738 124.656 122.820 0.163 0.000 2.371 119 A HA 1.064 5.384 4.320 0.000 0.000 0.311 119 A C -0.051 177.683 177.584 0.251 0.000 1.068 119 A CA 0.130 52.306 52.037 0.232 0.000 0.744 119 A CB 1.589 20.725 19.000 0.227 0.000 1.239 119 A HN 2.537 nan 8.150 nan 0.000 0.435 120 G N 1.407 110.398 108.800 0.317 0.000 2.350 120 G HA2 0.393 4.353 3.960 0.000 0.000 0.304 120 G HA3 0.393 4.353 3.960 0.000 0.000 0.304 120 G C -2.894 172.069 174.900 0.105 0.000 1.421 120 G CA -0.063 45.194 45.100 0.263 0.000 0.934 120 G HN 0.335 nan 8.290 nan 0.000 0.632 121 P HA 0.011 nan 4.420 nan 0.000 0.216 121 P C 1.504 178.613 177.300 -0.318 0.000 1.153 121 P CA 1.683 64.596 63.100 -0.312 0.000 0.848 121 P CB 0.006 31.352 31.700 -0.590 0.000 0.787 122 D N -0.155 120.132 120.400 -0.188 0.000 2.389 122 D HA -0.086 4.554 4.640 0.000 0.000 0.221 122 D C 0.526 176.788 176.300 -0.064 0.000 0.974 122 D CA 0.274 54.198 54.000 -0.128 0.000 0.923 122 D CB -0.545 40.213 40.800 -0.070 0.000 0.892 122 D HN 0.063 nan 8.370 nan 0.000 0.518 123 A N 2.059 124.860 122.820 -0.031 0.000 2.450 123 A HA 0.360 4.680 4.320 0.000 0.000 0.255 123 A C -2.071 175.516 177.584 0.006 0.000 1.096 123 A CA -1.211 50.831 52.037 0.010 0.000 0.778 123 A CB 0.057 19.087 19.000 0.051 0.000 1.031 123 A HN 0.063 nan 8.150 nan 0.000 0.494 124 P HA -0.021 nan 4.420 nan 0.000 0.262 124 P C -0.180 177.130 177.300 0.017 0.000 1.182 124 P CA 0.037 63.143 63.100 0.010 0.000 0.761 124 P CB 0.266 31.972 31.700 0.011 0.000 0.795 125 I N 3.587 124.167 120.570 0.017 0.000 2.532 125 I HA 0.053 4.223 4.170 0.000 0.000 0.302 125 I C 1.114 177.242 176.117 0.019 0.000 1.176 125 I CA 0.861 62.173 61.300 0.019 0.000 1.975 125 I CB -1.747 36.265 38.000 0.020 0.000 1.536 125 I HN 0.333 nan 8.210 nan 0.000 0.919 126 Q N 1.800 121.613 119.800 0.020 0.000 2.458 126 Q HA 0.439 4.779 4.340 0.000 0.000 0.282 126 Q C -0.585 175.432 176.000 0.027 0.000 1.106 126 Q CA -0.989 54.827 55.803 0.022 0.000 0.814 126 Q CB 3.436 32.186 28.738 0.019 0.000 1.425 126 Q HN 0.120 nan 8.270 nan 0.000 0.437 127 V N 1.301 121.235 119.914 0.034 0.000 2.584 127 V HA 0.044 4.164 4.120 0.000 0.000 0.303 127 V C 1.134 177.260 176.094 0.055 0.000 1.035 127 V CA 2.484 64.814 62.300 0.050 0.000 1.172 127 V CB 0.238 32.094 31.823 0.055 0.000 0.896 127 V HN 1.107 nan 8.190 nan 0.000 0.486 128 G N 4.134 112.978 108.800 0.074 0.000 2.157 128 G HA2 -0.203 3.757 3.960 0.000 0.000 0.239 128 G HA3 -0.203 3.757 3.960 0.000 0.000 0.239 128 G C 0.058 174.995 174.900 0.060 0.000 0.982 128 G CA -0.046 45.104 45.100 0.084 0.000 0.650 128 G HN 0.624 nan 8.290 nan 0.000 0.527 129 N N 0.713 119.440 118.700 0.045 0.000 2.443 129 N HA 0.705 5.445 4.740 0.000 0.000 0.295 129 N C 0.106 175.662 175.510 0.077 0.000 1.076 129 N CA 0.512 53.598 53.050 0.061 0.000 0.919 129 N CB 1.726 40.243 38.487 0.051 0.000 1.176 129 N HN 0.673 nan 8.380 nan 0.000 0.487 130 A N 2.042 124.951 122.820 0.149 0.000 2.292 130 A HA 0.767 5.087 4.320 0.000 0.000 0.319 130 A C -0.868 176.880 177.584 0.275 0.000 1.206 130 A CA -0.281 51.904 52.037 0.248 0.000 0.835 130 A CB 0.171 19.382 19.000 0.352 0.000 1.164 130 A HN 0.519 nan 8.150 nan 0.000 0.505 131 L N 2.286 123.535 121.223 0.044 0.000 2.465 131 L HA 0.536 4.876 4.340 0.000 0.000 0.257 131 L C -2.698 173.717 176.870 -0.759 0.000 0.988 131 L CA -1.574 53.078 54.840 -0.314 0.000 0.827 131 L CB 2.089 44.110 42.059 -0.064 0.000 1.397 131 L HN 0.348 nan 8.230 nan 0.000 0.410 132 P HA 0.215 nan 4.420 nan 0.000 0.269 132 P C 0.899 178.039 177.300 -0.266 0.000 1.209 132 P CA -0.187 62.569 63.100 -0.573 0.000 0.776 132 P CB 0.646 32.170 31.700 -0.294 0.000 0.876 133 L N 2.012 123.121 121.223 -0.189 0.000 2.042 133 L HA -0.252 4.088 4.340 0.000 0.000 0.210 133 L C 2.518 179.274 176.870 -0.190 0.000 1.076 133 L CA 1.738 56.498 54.840 -0.133 0.000 0.749 133 L CB -0.539 41.474 42.059 -0.076 0.000 0.893 133 L HN 0.441 nan 8.230 nan 0.000 0.432 134 R N -0.400 119.901 120.500 -0.332 0.000 2.189 134 R HA -0.251 4.089 4.340 0.000 0.000 0.252 134 R C 1.915 177.951 176.300 -0.439 0.000 1.134 134 R CA 2.220 58.013 56.100 -0.512 0.000 0.954 134 R CB -0.570 29.149 30.300 -0.968 0.000 0.890 134 R HN 0.295 nan 8.270 nan 0.000 0.443 135 F N -0.377 119.523 119.950 -0.084 0.000 2.765 135 F HA 0.179 4.706 4.527 0.000 0.000 0.302 135 F C 0.333 176.098 175.800 -0.059 0.000 1.111 135 F CA -0.645 57.314 58.000 -0.068 0.000 1.359 135 F CB 0.329 39.284 39.000 -0.075 0.000 1.097 135 F HN -0.122 nan 8.300 nan 0.000 0.577 136 I N 1.950 122.546 120.570 0.043 0.000 2.371 136 I HA 0.191 4.361 4.170 0.000 0.000 0.290 136 I C -2.109 174.018 176.117 0.016 0.000 1.028 136 I CA -2.398 58.917 61.300 0.025 0.000 1.345 136 I CB 0.125 38.121 38.000 -0.007 0.000 1.407 136 I HN -0.240 nan 8.210 nan 0.000 0.501 137 P HA -0.081 nan 4.420 nan 0.000 0.253 137 P C -0.113 177.192 177.300 0.008 0.000 1.170 137 P CA 0.094 63.204 63.100 0.017 0.000 0.806 137 P CB -0.013 31.698 31.700 0.019 0.000 0.775 138 V N 4.310 124.225 119.914 0.003 0.000 2.752 138 V HA 0.112 4.232 4.120 0.000 0.000 0.306 138 V C 1.572 177.669 176.094 0.006 0.000 1.099 138 V CA 2.109 64.409 62.300 0.001 0.000 1.240 138 V CB -0.332 31.491 31.823 -0.001 0.000 0.887 138 V HN 1.004 nan 8.190 nan 0.000 0.499 139 G N 3.478 112.283 108.800 0.008 0.000 2.217 139 G HA2 -0.249 3.711 3.960 0.000 0.000 0.246 139 G HA3 -0.249 3.711 3.960 0.000 0.000 0.246 139 G C 0.446 175.354 174.900 0.013 0.000 0.990 139 G CA 0.791 45.898 45.100 0.011 0.000 0.627 139 G HN 1.908 nan 8.290 nan 0.000 0.522 140 T N -0.664 113.898 114.554 0.013 0.000 2.913 140 T HA 0.624 4.974 4.350 0.000 0.000 0.297 140 T C 0.742 175.454 174.700 0.019 0.000 1.029 140 T CA 0.107 62.216 62.100 0.016 0.000 1.104 140 T CB 1.808 70.684 68.868 0.014 0.000 0.964 140 T HN 1.729 nan 8.240 nan 0.000 0.532 141 V N 1.226 121.155 119.914 0.026 0.000 2.607 141 V HA 0.842 4.962 4.120 0.000 0.000 0.289 141 V C -0.102 176.014 176.094 0.036 0.000 1.053 141 V CA -0.693 61.629 62.300 0.037 0.000 0.996 141 V CB 0.953 32.805 31.823 0.047 0.000 0.995 141 V HN 0.913 nan 8.190 nan 0.000 0.476 142 V N 4.984 124.923 119.914 0.041 0.000 3.077 142 V HA 0.609 4.729 4.120 0.000 0.000 0.299 142 V C -0.608 175.515 176.094 0.048 0.000 1.276 142 V CA -0.226 62.074 62.300 -0.000 0.000 0.993 142 V CB 2.155 33.968 31.823 -0.017 0.000 1.076 142 V HN 1.402 nan 8.190 nan 0.000 0.434 143 H N 2.889 121.994 119.070 0.059 0.000 3.196 143 H HA 0.761 5.317 4.556 0.000 0.000 0.303 143 H C 0.368 175.743 175.328 0.079 0.000 1.605 143 H CA -0.366 55.719 56.048 0.061 0.000 1.351 143 H CB 1.731 31.528 29.762 0.059 0.000 1.860 143 H HN 1.588 nan 8.280 nan 0.000 0.697 144 A N 0.527 123.601 122.820 0.424 0.000 2.154 144 A HA -0.116 4.204 4.320 0.000 0.000 0.274 144 A C -0.187 177.495 177.584 0.163 0.000 1.373 144 A CA 0.858 53.084 52.037 0.316 0.000 0.751 144 A CB -2.465 16.852 19.000 0.529 0.000 1.149 144 A HN 0.444 nan 8.150 nan 0.000 0.337 145 V N 2.306 122.282 119.914 0.104 0.000 2.481 145 V HA 0.277 4.397 4.120 0.000 0.000 0.286 145 V C 0.897 177.041 176.094 0.084 0.000 1.042 145 V CA -0.698 61.658 62.300 0.092 0.000 0.928 145 V CB 1.505 33.368 31.823 0.066 0.000 0.986 145 V HN 0.729 nan 8.190 nan 0.000 0.462 146 E N 1.900 122.178 120.200 0.130 0.000 2.408 146 E HA 0.117 4.467 4.350 0.000 0.000 0.259 146 E C 0.182 176.824 176.600 0.070 0.000 1.110 146 E CA -0.385 56.087 56.400 0.119 0.000 0.929 146 E CB 1.065 30.879 29.700 0.190 0.000 0.971 146 E HN 0.457 nan 8.360 nan 0.000 0.438 147 L N 0.984 122.232 121.223 0.042 0.000 2.435 147 L HA 0.160 4.500 4.340 0.000 0.000 0.195 147 L C 0.167 177.040 176.870 0.005 0.000 1.072 147 L CA 1.287 56.138 54.840 0.018 0.000 0.833 147 L CB 0.362 42.420 42.059 -0.002 0.000 1.081 147 L HN 0.449 nan 8.230 nan 0.000 0.485 148 E N 1.238 121.431 120.200 -0.011 0.000 2.214 148 E HA 0.320 4.670 4.350 0.000 0.000 0.274 148 E C -2.375 174.187 176.600 -0.063 0.000 0.977 148 E CA -2.381 53.989 56.400 -0.050 0.000 0.827 148 E CB 0.998 30.664 29.700 -0.057 0.000 1.130 148 E HN 0.062 nan 8.360 nan 0.000 0.394 149 P HA -0.033 nan 4.420 nan 0.000 0.271 149 P C -0.365 176.815 177.300 -0.200 0.000 1.216 149 P CA 0.017 62.999 63.100 -0.196 0.000 0.776 149 P CB 0.580 32.060 31.700 -0.367 0.000 0.881 150 K N 0.506 120.724 120.400 -0.304 0.000 3.500 150 K HA -0.182 4.138 4.320 0.000 0.000 0.313 150 K C 0.779 177.488 176.600 0.182 0.000 1.338 150 K CA 1.207 57.210 56.287 -0.473 0.000 0.963 150 K CB -1.821 30.403 32.500 -0.461 0.000 1.267 150 K HN 0.570 nan 8.250 nan 0.000 0.448 151 K N 0.218 120.725 120.400 0.178 0.000 2.353 151 K HA 0.164 4.484 4.320 0.000 0.000 0.195 151 K C 0.561 177.278 176.600 0.195 0.000 1.031 151 K CA 0.671 57.054 56.287 0.161 0.000 1.079 151 K CB 0.859 33.395 32.500 0.061 0.000 0.857 151 K HN 0.425 nan 8.250 nan 0.000 0.535 152 G N 0.763 109.730 108.800 0.279 0.000 2.674 152 G HA2 0.011 3.971 3.960 0.000 0.000 0.686 152 G HA3 0.011 3.971 3.960 0.000 0.000 0.686 152 G C -0.698 174.267 174.900 0.109 0.000 1.195 152 G CA -0.720 44.501 45.100 0.202 0.000 0.776 152 G HN 0.211 nan 8.290 nan 0.000 0.654 153 A N 0.890 123.761 122.820 0.085 0.000 2.540 153 A HA 0.576 4.896 4.320 0.000 0.000 0.239 153 A C 1.208 178.638 177.584 -0.257 0.000 1.061 153 A CA 1.339 53.350 52.037 -0.043 0.000 0.758 153 A CB 0.223 19.234 19.000 0.017 0.000 0.991 153 A HN 0.943 nan 8.150 nan 0.000 0.502 154 K N 0.921 121.232 120.400 -0.150 0.000 2.590 154 K HA 0.182 4.502 4.320 0.000 0.000 0.218 154 K C -0.968 175.575 176.600 -0.095 0.000 1.536 154 K CA -0.178 56.017 56.287 -0.154 0.000 1.013 154 K CB 0.327 32.779 32.500 -0.079 0.000 1.265 154 K HN 0.510 nan 8.250 nan 0.000 0.603 155 L N 0.950 122.146 121.223 -0.045 0.000 2.333 155 L HA 0.517 4.857 4.340 0.000 0.000 0.269 155 L C -0.414 176.469 176.870 0.022 0.000 1.010 155 L CA -0.449 54.387 54.840 -0.006 0.000 0.818 155 L CB 1.457 43.526 42.059 0.016 0.000 1.306 155 L HN 0.248 nan 8.230 nan 0.000 0.430 156 A N 2.990 125.828 122.820 0.030 0.000 1.732 156 A HA -0.211 4.109 4.320 0.000 0.000 0.232 156 A C 0.763 178.383 177.584 0.059 0.000 1.265 156 A CA 1.230 53.298 52.037 0.052 0.000 0.721 156 A CB -0.906 18.146 19.000 0.087 0.000 1.192 156 A HN 0.775 nan 8.150 nan 0.000 0.250 157 R N 1.069 121.580 120.500 0.018 0.000 2.549 157 R HA 0.403 4.743 4.340 0.000 0.000 0.361 157 R C 1.538 177.832 176.300 -0.010 0.000 0.969 157 R CA 0.448 56.558 56.100 0.017 0.000 1.158 157 R CB 0.258 30.561 30.300 0.005 0.000 1.456 157 R HN 0.860 nan 8.270 nan 0.000 0.540 158 A N 1.789 124.601 122.820 -0.014 0.000 1.984 158 A HA 0.566 4.886 4.320 0.000 0.000 0.214 158 A C 0.762 178.316 177.584 -0.050 0.000 1.173 158 A CA 0.914 52.940 52.037 -0.019 0.000 0.673 158 A CB 0.318 19.324 19.000 0.010 0.000 0.830 158 A HN 0.348 nan 8.150 nan 0.000 0.453 159 A N -3.434 119.362 122.820 -0.041 0.000 2.199 159 A HA 0.518 4.838 4.320 0.000 0.000 0.620 159 A C 1.130 178.720 177.584 0.010 0.000 0.150 159 A CA 0.306 52.318 52.037 -0.041 0.000 0.176 159 A CB -1.210 17.744 19.000 -0.077 0.000 3.565 159 A HN 2.230 nan 8.150 nan 0.000 0.512 160 G N 1.694 110.495 108.800 0.002 0.000 2.216 160 G HA2 -0.080 3.880 3.960 0.000 0.000 0.269 160 G HA3 -0.080 3.880 3.960 0.000 0.000 0.269 160 G C 0.935 175.850 174.900 0.025 0.000 0.981 160 G CA 1.771 46.883 45.100 0.020 0.000 0.658 160 G HN 2.609 nan 8.290 nan 0.000 0.539 161 T N -0.445 114.121 114.554 0.020 0.000 2.868 161 T HA 0.648 4.998 4.350 0.000 0.000 0.292 161 T C 0.338 175.067 174.700 0.048 0.000 1.028 161 T CA 0.449 62.569 62.100 0.032 0.000 1.059 161 T CB 1.903 70.789 68.868 0.029 0.000 0.991 161 T HN 1.511 nan 8.240 nan 0.000 0.531 162 S N -0.880 114.858 115.700 0.064 0.000 2.636 162 S HA 0.812 5.282 4.470 0.000 0.000 0.268 162 S C -1.387 173.257 174.600 0.073 0.000 1.159 162 S CA -0.965 57.289 58.200 0.090 0.000 0.815 162 S CB 1.279 64.525 63.200 0.076 0.000 1.130 162 S HN 1.537 nan 8.310 nan 0.000 0.471 163 A N 0.311 123.174 122.820 0.072 0.000 2.547 163 A HA 0.776 5.096 4.320 0.000 0.000 0.297 163 A C -1.340 176.269 177.584 0.042 0.000 1.056 163 A CA -0.559 51.509 52.037 0.052 0.000 0.688 163 A CB 1.811 20.842 19.000 0.051 0.000 1.282 163 A HN 0.803 nan 8.150 nan 0.000 0.400 164 Q N 1.821 121.640 119.800 0.032 0.000 2.282 164 Q HA 0.558 4.898 4.340 0.000 0.000 0.260 164 Q C -0.725 175.287 176.000 0.020 0.000 0.964 164 Q CA -0.834 54.984 55.803 0.026 0.000 0.880 164 Q CB 0.916 29.668 28.738 0.023 0.000 1.286 164 Q HN 0.687 nan 8.270 nan 0.000 0.445 165 I N 3.288 123.867 120.570 0.015 0.000 2.471 165 I HA 0.025 4.195 4.170 0.000 0.000 0.286 165 I C 0.401 176.524 176.117 0.009 0.000 1.079 165 I CA 0.346 61.652 61.300 0.010 0.000 1.398 165 I CB 1.042 39.043 38.000 0.002 0.000 1.403 165 I HN 0.848 nan 8.210 nan 0.000 0.530 166 Q N 3.614 123.420 119.800 0.010 0.000 2.280 166 Q HA 0.384 4.724 4.340 0.000 0.000 0.244 166 Q C 0.368 176.372 176.000 0.007 0.000 0.847 166 Q CA 0.441 56.250 55.803 0.010 0.000 0.945 166 Q CB 1.285 30.031 28.738 0.012 0.000 1.115 166 Q HN 1.016 nan 8.270 nan 0.000 0.513 167 G N -0.826 107.977 108.800 0.004 0.000 2.336 167 G HA2 0.423 4.383 3.960 0.000 0.000 0.286 167 G HA3 0.423 4.383 3.960 0.000 0.000 0.286 167 G C -1.611 173.288 174.900 -0.001 0.000 1.269 167 G CA -0.974 44.127 45.100 0.002 0.000 0.873 167 G HN -0.034 nan 8.290 nan 0.000 0.494 168 R N -0.512 119.987 120.500 -0.001 0.000 2.710 168 R HA 0.595 4.935 4.340 0.000 0.000 0.270 168 R C -1.645 174.660 176.300 0.008 0.000 1.021 168 R CA -0.854 55.244 56.100 -0.005 0.000 0.889 168 R CB 2.387 32.669 30.300 -0.030 0.000 1.243 168 R HN 0.503 nan 8.270 nan 0.000 0.464 169 E N 1.230 121.442 120.200 0.021 0.000 3.074 169 E HA 0.184 4.534 4.350 0.000 0.000 0.287 169 E C 0.361 176.980 176.600 0.032 0.000 1.194 169 E CA 0.171 56.593 56.400 0.038 0.000 0.836 169 E CB 1.506 31.250 29.700 0.074 0.000 1.468 169 E HN 0.952 nan 8.360 nan 0.000 0.383 170 G N 3.494 112.286 108.800 -0.013 0.000 2.672 170 G HA2 -0.434 3.526 3.960 0.000 0.000 0.332 170 G HA3 -0.434 3.526 3.960 0.000 0.000 0.332 170 G C 0.835 175.663 174.900 -0.120 0.000 1.213 170 G CA 0.877 45.950 45.100 -0.046 0.000 0.980 170 G HN 0.474 nan 8.290 nan 0.000 0.548 171 D N 0.001 120.304 120.400 -0.162 0.000 2.219 171 D HA 0.068 4.708 4.640 0.000 0.000 0.205 171 D C 0.947 176.813 176.300 -0.724 0.000 0.970 171 D CA 1.134 54.861 54.000 -0.454 0.000 0.851 171 D CB -0.036 40.470 40.800 -0.490 0.000 0.943 171 D HN 0.401 nan 8.370 nan 0.000 0.488 172 Y N -0.531 119.609 120.300 -0.266 0.000 2.453 172 Y HA 0.341 4.891 4.550 0.000 0.000 0.326 172 Y C 0.550 176.371 175.900 -0.131 0.000 1.186 172 Y CA -1.017 56.961 58.100 -0.203 0.000 1.200 172 Y CB 1.582 39.996 38.460 -0.077 0.000 1.247 172 Y HN -0.318 nan 8.280 nan 0.000 0.482 173 V N 2.165 122.118 119.914 0.065 0.000 3.177 173 V HA 0.670 4.790 4.120 0.000 0.000 0.319 173 V C -1.034 175.099 176.094 0.065 0.000 1.125 173 V CA -0.968 61.350 62.300 0.029 0.000 1.029 173 V CB 1.948 33.759 31.823 -0.021 0.000 1.119 173 V HN 0.666 nan 8.190 nan 0.000 0.452 174 I N 3.068 123.660 120.570 0.036 0.000 2.448 174 I HA 0.432 4.602 4.170 0.000 0.000 0.281 174 I C -0.535 175.598 176.117 0.027 0.000 1.027 174 I CA -0.148 61.173 61.300 0.035 0.000 1.111 174 I CB 1.449 39.465 38.000 0.026 0.000 1.236 174 I HN 0.498 nan 8.210 nan 0.000 0.452 175 L N 5.594 126.835 121.223 0.031 0.000 2.344 175 L HA 0.592 4.932 4.340 0.000 0.000 0.272 175 L C 0.088 176.972 176.870 0.024 0.000 1.035 175 L CA -0.869 53.988 54.840 0.027 0.000 0.807 175 L CB 1.641 43.718 42.059 0.031 0.000 1.237 175 L HN 0.530 nan 8.230 nan 0.000 0.442 176 R N 2.332 122.846 120.500 0.023 0.000 2.265 176 R HA 0.583 4.923 4.340 0.000 0.000 0.328 176 R C -1.019 175.296 176.300 0.026 0.000 0.969 176 R CA -0.442 55.672 56.100 0.022 0.000 0.832 176 R CB 0.682 30.995 30.300 0.020 0.000 1.139 176 R HN 0.539 nan 8.270 nan 0.000 0.457 177 L N 5.809 127.047 121.223 0.025 0.000 2.454 177 L HA 0.442 4.782 4.340 0.000 0.000 0.256 177 L C -1.439 175.447 176.870 0.026 0.000 1.136 177 L CA -2.494 52.362 54.840 0.027 0.000 0.804 177 L CB 0.836 42.909 42.059 0.023 0.000 1.181 177 L HN 0.528 nan 8.230 nan 0.000 0.469 178 P HA -0.105 nan 4.420 nan 0.000 0.219 178 P C 1.536 178.850 177.300 0.023 0.000 1.146 178 P CA 0.977 64.093 63.100 0.028 0.000 0.808 178 P CB 0.207 31.925 31.700 0.030 0.000 0.779 179 S N -1.322 114.391 115.700 0.021 0.000 2.392 179 S HA -0.102 4.368 4.470 0.000 0.000 0.232 179 S C 1.867 176.477 174.600 0.017 0.000 1.041 179 S CA 1.873 60.084 58.200 0.018 0.000 1.026 179 S CB -1.126 62.083 63.200 0.016 0.000 0.845 179 S HN 0.410 nan 8.310 nan 0.000 0.465 180 G N 0.685 109.495 108.800 0.017 0.000 2.195 180 G HA2 -0.236 3.724 3.960 0.000 0.000 0.224 180 G HA3 -0.236 3.724 3.960 0.000 0.000 0.224 180 G C -0.026 174.882 174.900 0.014 0.000 0.990 180 G CA 0.234 45.343 45.100 0.016 0.000 0.639 180 G HN 0.546 nan 8.290 nan 0.000 0.514 181 E N 0.194 120.403 120.200 0.015 0.000 2.436 181 E HA 0.366 4.716 4.350 0.000 0.000 0.262 181 E C -0.027 176.583 176.600 0.016 0.000 1.063 181 E CA -0.074 56.334 56.400 0.014 0.000 0.944 181 E CB 0.180 29.889 29.700 0.015 0.000 0.950 181 E HN 0.335 nan 8.360 nan 0.000 0.444 182 L N 4.734 125.966 121.223 0.015 0.000 2.294 182 L HA 0.460 4.800 4.340 0.000 0.000 0.283 182 L C 0.108 176.990 176.870 0.020 0.000 1.015 182 L CA -0.388 54.462 54.840 0.016 0.000 0.831 182 L CB 1.282 43.348 42.059 0.012 0.000 1.217 182 L HN 0.493 nan 8.230 nan 0.000 0.420 183 R N 2.925 123.440 120.500 0.025 0.000 2.744 183 R HA 0.422 4.762 4.340 0.000 0.000 0.279 183 R C -1.013 175.308 176.300 0.036 0.000 0.977 183 R CA -0.929 55.190 56.100 0.033 0.000 0.906 183 R CB 2.011 32.328 30.300 0.029 0.000 1.197 183 R HN 0.423 nan 8.270 nan 0.000 0.463 184 K N 3.150 123.572 120.400 0.037 0.000 2.250 184 K HA 0.197 4.517 4.320 0.000 0.000 0.285 184 K C -0.347 176.265 176.600 0.021 0.000 1.097 184 K CA -0.313 55.989 56.287 0.026 0.000 0.913 184 K CB 1.191 33.666 32.500 -0.041 0.000 1.179 184 K HN 0.236 nan 8.250 nan 0.000 0.462 185 V N 2.184 122.166 119.914 0.113 0.000 2.785 185 V HA 0.081 4.201 4.120 0.000 0.000 0.300 185 V C 0.413 176.737 176.094 0.384 0.000 1.062 185 V CA -0.805 61.596 62.300 0.168 0.000 1.029 185 V CB 0.958 32.837 31.823 0.093 0.000 1.024 185 V HN 0.721 nan 8.190 nan 0.000 0.477 186 H N 1.490 120.680 119.070 0.200 0.000 2.582 186 H HA 0.358 4.914 4.556 0.000 0.000 0.345 186 H C 1.312 176.505 175.328 -0.226 0.000 1.104 186 H CA 0.330 56.226 56.048 -0.254 0.000 1.390 186 H CB 1.464 30.931 29.762 -0.492 0.000 1.461 186 H HN 0.734 nan 8.280 nan 0.000 0.551 187 G N 3.116 111.670 108.800 -0.411 0.000 2.529 187 G HA2 -0.314 3.646 3.960 0.000 0.000 0.219 187 G HA3 -0.314 3.646 3.960 0.000 0.000 0.219 187 G C 1.223 176.118 174.900 -0.008 0.000 1.177 187 G CA 0.684 45.649 45.100 -0.225 0.000 0.773 187 G HN 0.715 nan 8.290 nan 0.000 0.573 188 E N -0.226 120.157 120.200 0.304 0.000 2.463 188 E HA -0.045 4.305 4.350 0.000 0.000 0.201 188 E C 0.822 177.438 176.600 0.027 0.000 1.045 188 E CA 0.001 56.436 56.400 0.059 0.000 0.872 188 E CB -0.480 29.183 29.700 -0.062 0.000 0.797 188 E HN 0.284 nan 8.360 nan 0.000 0.538 189 C N 1.829 121.163 119.300 0.056 0.000 2.632 189 C HA 0.111 4.571 4.460 0.000 0.000 0.415 189 C C 0.840 175.921 174.990 0.151 0.000 1.332 189 C CA -0.757 58.322 59.018 0.101 0.000 1.874 189 C CB -1.240 26.550 27.740 0.083 0.000 2.596 189 C HN 0.181 nan 8.230 nan 0.000 0.590 190 Y N 1.340 121.714 120.300 0.124 0.000 2.296 190 Y HA 0.433 4.983 4.550 0.000 0.000 0.343 190 Y C 0.718 176.686 175.900 0.113 0.000 1.292 190 Y CA 0.683 58.878 58.100 0.158 0.000 1.490 190 Y CB 0.441 39.063 38.460 0.270 0.000 1.359 190 Y HN 0.823 nan 8.280 nan 0.000 0.599 191 A N 0.658 123.602 122.820 0.207 0.000 2.565 191 A HA 0.472 4.792 4.320 0.000 0.000 0.298 191 A C -0.856 176.743 177.584 0.026 0.000 1.062 191 A CA -0.455 51.636 52.037 0.091 0.000 0.723 191 A CB 0.816 19.830 19.000 0.023 0.000 1.282 191 A HN 0.625 nan 8.150 nan 0.000 0.400 192 T N 0.418 114.906 114.554 -0.110 0.000 2.875 192 T HA 0.573 4.923 4.350 0.000 0.000 0.284 192 T C 0.181 174.638 174.700 -0.406 0.000 0.995 192 T CA 0.119 62.093 62.100 -0.210 0.000 1.060 192 T CB 0.823 69.628 68.868 -0.105 0.000 0.967 192 T HN 2.084 nan 8.240 nan 0.000 0.476 193 V N 3.979 123.787 119.914 -0.176 0.000 2.555 193 V HA 0.723 4.843 4.120 0.000 0.000 0.286 193 V C 0.670 176.737 176.094 -0.045 0.000 1.044 193 V CA 1.082 63.324 62.300 -0.097 0.000 1.026 193 V CB -0.239 31.573 31.823 -0.019 0.000 0.981 193 V HN 1.725 nan 8.190 nan 0.000 0.480 194 G N 3.473 112.293 108.800 0.033 0.000 2.373 194 G HA2 0.489 4.449 3.960 0.000 0.000 0.634 194 G HA3 0.489 4.449 3.960 0.000 0.000 0.634 194 G C -0.378 174.707 174.900 0.308 0.000 1.267 194 G CA -0.221 44.970 45.100 0.152 0.000 1.008 194 G HN 2.165 nan 8.290 nan 0.000 0.497 195 A N -1.261 121.701 122.820 0.236 0.000 2.311 195 A HA 0.835 5.155 4.320 0.000 0.000 0.334 195 A C 1.449 179.046 177.584 0.021 0.000 1.139 195 A CA 0.414 52.548 52.037 0.161 0.000 0.830 195 A CB 1.642 20.690 19.000 0.081 0.000 1.234 195 A HN 1.757 nan 8.150 nan 0.000 0.483 196 V N 1.254 121.111 119.914 -0.094 0.000 2.343 196 V HA 0.149 4.269 4.120 0.000 0.000 0.247 196 V C 1.558 177.571 176.094 -0.135 0.000 1.051 196 V CA 2.038 64.189 62.300 -0.248 0.000 1.036 196 V CB -1.785 29.937 31.823 -0.168 0.000 0.654 196 V HN 2.084 nan 8.190 nan 0.000 0.451 197 G N -0.293 108.475 108.800 -0.054 0.000 2.758 197 G HA2 -0.262 3.698 3.960 0.000 0.000 0.686 197 G HA3 -0.262 3.698 3.960 0.000 0.000 0.686 197 G C 0.041 174.925 174.900 -0.026 0.000 1.389 197 G CA 0.097 45.180 45.100 -0.027 0.000 0.845 197 G HN 0.993 nan 8.290 nan 0.000 0.572 198 N N -1.472 117.227 118.700 -0.003 0.000 2.681 198 N HA -0.043 4.697 4.740 0.000 0.000 0.259 198 N C 1.324 176.855 175.510 0.035 0.000 1.066 198 N CA 1.087 54.145 53.050 0.014 0.000 0.717 198 N CB -0.975 37.512 38.487 0.000 0.000 0.885 198 N HN 2.030 nan 8.380 nan 0.000 0.547 199 A N 0.328 123.168 122.820 0.033 0.000 2.208 199 A HA -0.027 4.293 4.320 0.000 0.000 0.209 199 A C 1.525 179.141 177.584 0.053 0.000 1.161 199 A CA 0.915 52.977 52.037 0.043 0.000 0.782 199 A CB 0.146 19.163 19.000 0.029 0.000 0.816 199 A HN 0.569 nan 8.150 nan 0.000 0.477 200 D N -1.284 119.146 120.400 0.049 0.000 2.355 200 D HA -0.037 4.603 4.640 0.000 0.000 0.218 200 D C 1.468 177.798 176.300 0.050 0.000 1.004 200 D CA 0.561 54.580 54.000 0.032 0.000 0.880 200 D CB -0.217 40.589 40.800 0.011 0.000 0.911 200 D HN 0.677 nan 8.370 nan 0.000 0.528 201 H N 2.485 121.550 119.070 -0.008 0.000 2.289 201 H HA -0.201 4.355 4.556 0.000 0.000 0.294 201 H C 1.941 177.270 175.328 0.002 0.000 1.095 201 H CA 2.614 58.661 56.048 -0.001 0.000 1.256 201 H CB 0.011 29.775 29.762 0.002 0.000 1.359 201 H HN 0.120 nan 8.280 nan 0.000 0.487 202 K N -0.482 119.854 120.400 -0.107 0.000 2.228 202 K HA -0.184 4.136 4.320 0.000 0.000 0.205 202 K C 0.810 177.319 176.600 -0.152 0.000 1.045 202 K CA 1.884 58.074 56.287 -0.161 0.000 0.931 202 K CB -0.125 32.351 32.500 -0.040 0.000 0.727 202 K HN 0.288 nan 8.250 nan 0.000 0.458 203 N N 1.469 120.108 118.700 -0.102 0.000 2.314 203 N HA 0.149 4.889 4.740 0.000 0.000 0.200 203 N C 0.247 175.718 175.510 -0.066 0.000 1.135 203 N CA 0.034 53.043 53.050 -0.069 0.000 0.835 203 N CB -0.003 38.462 38.487 -0.036 0.000 0.989 203 N HN 0.488 nan 8.380 nan 0.000 0.478 204 I N -2.295 118.214 120.570 -0.102 0.000 2.581 204 I HA 0.350 4.520 4.170 0.000 0.000 0.288 204 I C -0.199 175.887 176.117 -0.051 0.000 1.047 204 I CA -0.682 60.586 61.300 -0.054 0.000 1.374 204 I CB 1.046 39.027 38.000 -0.032 0.000 1.423 204 I HN -0.379 nan 8.210 nan 0.000 0.549 205 V N 6.774 126.682 119.914 -0.011 0.000 2.378 205 V HA 0.219 4.339 4.120 0.000 0.000 0.288 205 V C 0.953 177.040 176.094 -0.011 0.000 1.016 205 V CA -0.450 61.838 62.300 -0.020 0.000 0.840 205 V CB 1.504 33.324 31.823 -0.005 0.000 0.994 205 V HN 0.827 nan 8.190 nan 0.000 0.431 206 L N 4.078 125.277 121.223 -0.039 0.000 1.970 206 L HA -0.035 4.305 4.340 0.000 0.000 0.212 206 L C 1.965 178.787 176.870 -0.080 0.000 1.071 206 L CA 2.284 57.090 54.840 -0.057 0.000 0.751 206 L CB -0.457 41.556 42.059 -0.077 0.000 0.889 206 L HN 0.980 nan 8.230 nan 0.000 0.432 207 G N -0.487 108.274 108.800 -0.065 0.000 4.024 207 G HA2 -0.245 3.715 3.960 0.000 0.000 0.206 207 G HA3 -0.245 3.715 3.960 0.000 0.000 0.206 207 G C 0.333 175.195 174.900 -0.064 0.000 1.608 207 G CA 0.177 45.256 45.100 -0.035 0.000 1.221 207 G HN 0.383 nan 8.290 nan 0.000 0.623 208 K N 1.073 121.385 120.400 -0.146 0.000 2.419 208 K HA 0.864 5.184 4.320 0.000 0.000 0.246 208 K C 1.484 177.977 176.600 -0.178 0.000 1.037 208 K CA 0.214 56.407 56.287 -0.156 0.000 0.982 208 K CB 1.607 33.987 32.500 -0.201 0.000 1.283 208 K HN 0.862 nan 8.250 nan 0.000 0.500 209 A N 0.847 123.571 122.820 -0.159 0.000 1.935 209 A HA 0.129 4.449 4.320 0.000 0.000 0.214 209 A C 1.401 178.860 177.584 -0.208 0.000 1.178 209 A CA 1.111 53.062 52.037 -0.143 0.000 0.640 209 A CB -1.142 17.804 19.000 -0.090 0.000 0.825 209 A HN 0.836 nan 8.150 nan 0.000 0.447 210 G N -2.024 106.608 108.800 -0.280 0.000 2.443 210 G HA2 0.227 4.187 3.960 0.000 0.000 0.286 210 G HA3 0.227 4.187 3.960 0.000 0.000 0.286 210 G C 0.695 175.124 174.900 -0.785 0.000 1.393 210 G CA 1.023 45.840 45.100 -0.471 0.000 1.080 210 G HN 0.807 nan 8.290 nan 0.000 0.566 211 R N -2.769 116.737 120.500 -1.658 0.000 1.196 211 R HA -0.276 4.064 4.340 0.000 0.000 0.018 211 R C 2.295 178.367 176.300 -0.381 0.000 0.961 211 R CA 2.588 57.946 56.100 -1.236 0.000 1.985 211 R CB -1.800 28.006 30.300 -0.824 0.000 0.134 211 R HN 0.503 nan 8.270 nan 0.000 0.731 212 S N -0.351 115.189 115.700 -0.266 0.000 2.387 212 S HA -0.134 4.336 4.470 0.000 0.000 0.230 212 S C 1.566 176.147 174.600 -0.031 0.000 1.035 212 S CA 1.538 59.683 58.200 -0.091 0.000 1.014 212 S CB -0.219 62.930 63.200 -0.085 0.000 0.836 212 S HN 0.354 nan 8.310 nan 0.000 0.466 213 R N 0.374 120.811 120.500 -0.105 0.000 2.066 213 R HA 0.008 4.348 4.340 0.000 0.000 0.232 213 R C 1.963 178.387 176.300 0.208 0.000 1.131 213 R CA 1.127 57.246 56.100 0.033 0.000 0.955 213 R CB -1.212 29.097 30.300 0.016 0.000 0.851 213 R HN 0.523 nan 8.270 nan 0.000 0.432 214 W N 1.221 122.569 121.300 0.081 0.000 2.325 214 W HA -0.096 4.564 4.660 0.000 0.000 0.299 214 W C 1.815 178.406 176.519 0.119 0.000 1.215 214 W CA 0.475 57.885 57.345 0.107 0.000 1.244 214 W CB -1.059 28.468 29.460 0.111 0.000 1.140 214 W HN 0.051 nan 8.180 nan 0.000 0.523 215 L N 0.324 121.724 121.223 0.295 0.000 2.610 215 L HA 0.151 4.491 4.340 0.000 0.000 0.232 215 L C 1.740 178.720 176.870 0.184 0.000 1.149 215 L CA 0.877 55.849 54.840 0.221 0.000 0.872 215 L CB -1.220 40.938 42.059 0.164 0.000 0.992 215 L HN 0.246 nan 8.230 nan 0.000 0.447 216 G N 1.179 110.092 108.800 0.187 0.000 2.176 216 G HA2 -0.279 3.681 3.960 0.000 0.000 0.252 216 G HA3 -0.279 3.681 3.960 0.000 0.000 0.252 216 G C 0.157 175.140 174.900 0.138 0.000 1.024 216 G CA -0.266 44.928 45.100 0.156 0.000 0.755 216 G HN 0.462 nan 8.290 nan 0.000 0.507 217 R N 0.739 121.316 120.500 0.128 0.000 2.215 217 R HA 0.404 4.744 4.340 0.000 0.000 0.337 217 R C 0.594 176.966 176.300 0.121 0.000 1.010 217 R CA -0.725 55.452 56.100 0.129 0.000 0.871 217 R CB 1.048 31.413 30.300 0.109 0.000 1.134 217 R HN 0.324 nan 8.270 nan 0.000 0.477 218 R N 2.938 123.533 120.500 0.160 0.000 2.641 218 R HA 0.186 4.526 4.340 0.000 0.000 0.269 218 R C -1.919 174.464 176.300 0.138 0.000 1.074 218 R CA -1.664 54.529 56.100 0.155 0.000 1.133 218 R CB 0.035 30.447 30.300 0.187 0.000 1.029 218 R HN 0.358 nan 8.270 nan 0.000 0.488 219 P HA -0.123 nan 4.420 nan 0.000 0.266 219 P C -0.961 176.235 177.300 -0.174 0.000 1.186 219 P CA 0.620 63.714 63.100 -0.009 0.000 0.767 219 P CB 0.427 32.127 31.700 0.000 0.000 0.820 220 H N 0.569 119.358 119.070 -0.468 0.000 2.466 220 H HA 0.535 5.091 4.556 0.000 0.000 0.338 220 H C -0.929 174.024 175.328 -0.625 0.000 1.091 220 H CA -1.030 54.390 56.048 -1.048 0.000 1.207 220 H CB 1.404 30.732 29.762 -0.722 0.000 1.466 220 H HN 0.228 nan 8.280 nan 0.000 0.493 221 V N 5.865 125.435 119.914 -0.573 0.000 2.495 221 V HA 0.485 4.605 4.120 0.000 0.000 0.298 221 V C -0.468 175.606 176.094 -0.033 0.000 1.031 221 V CA -0.855 61.359 62.300 -0.144 0.000 0.871 221 V CB 1.360 33.147 31.823 -0.060 0.000 0.988 221 V HN 0.872 nan 8.190 nan 0.000 0.432 222 R N 4.603 125.088 120.500 -0.024 0.000 2.489 222 R HA 0.285 4.625 4.340 0.000 0.000 0.287 222 R C 1.598 177.792 176.300 -0.176 0.000 1.053 222 R CA 0.610 56.678 56.100 -0.053 0.000 1.036 222 R CB 0.903 31.166 30.300 -0.062 0.000 0.966 222 R HN 1.036 nan 8.270 nan 0.000 0.432 223 G N 2.845 111.414 108.800 -0.385 0.000 2.628 223 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 223 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 223 G C 0.365 174.935 174.900 -0.550 0.000 1.240 223 G CA 0.840 45.239 45.100 -1.169 0.000 0.792 223 G HN 0.716 nan 8.290 nan 0.000 0.593 224 A N -0.617 122.045 122.820 -0.264 0.000 2.438 224 A HA 0.620 4.940 4.320 0.000 0.000 0.280 224 A C 1.022 178.542 177.584 -0.107 0.000 1.160 224 A CA 1.070 53.041 52.037 -0.111 0.000 0.821 224 A CB -0.205 18.743 19.000 -0.087 0.000 1.101 224 A HN 2.011 nan 8.150 nan 0.000 0.515 225 A N 2.188 124.956 122.820 -0.085 0.000 3.374 225 A HA 0.007 4.327 4.320 0.000 0.000 0.197 225 A C 0.417 177.967 177.584 -0.056 0.000 2.183 225 A CA 0.576 52.573 52.037 -0.067 0.000 1.794 225 A CB -1.738 17.219 19.000 -0.073 0.000 0.331 225 A HN 0.646 nan 8.150 nan 0.000 0.561 226 M N -0.343 119.217 119.600 -0.067 0.000 2.653 226 M HA 0.490 4.970 4.480 0.000 0.000 0.262 226 M C 0.007 176.296 176.300 -0.017 0.000 1.002 226 M CA -0.714 54.565 55.300 -0.036 0.000 1.084 226 M CB 0.677 33.259 32.600 -0.030 0.000 1.511 226 M HN 0.366 nan 8.290 nan 0.000 0.612 227 N N -0.639 118.059 118.700 -0.002 0.000 2.381 227 N HA 0.357 5.097 4.740 0.000 0.000 0.294 227 N C -2.336 173.182 175.510 0.014 0.000 1.216 227 N CA -1.360 51.692 53.050 0.003 0.000 0.803 227 N CB 1.193 39.680 38.487 -0.001 0.000 1.372 227 N HN 0.185 nan 8.380 nan 0.000 0.500 228 P HA -0.203 nan 4.420 nan 0.000 0.217 228 P C 1.157 178.455 177.300 -0.003 0.000 1.151 228 P CA 1.123 64.230 63.100 0.011 0.000 0.849 228 P CB 0.087 31.791 31.700 0.007 0.000 0.787 229 V N -0.929 118.981 119.914 -0.007 0.000 2.469 229 V HA -0.229 3.891 4.120 0.000 0.000 0.251 229 V C 1.673 177.749 176.094 -0.030 0.000 1.064 229 V CA 2.195 64.485 62.300 -0.017 0.000 1.066 229 V CB -1.398 30.418 31.823 -0.012 0.000 0.667 229 V HN 0.123 nan 8.190 nan 0.000 0.461 230 D N -1.916 118.473 120.400 -0.018 0.000 2.327 230 D HA 0.111 4.751 4.640 0.000 0.000 0.205 230 D C 0.707 176.982 176.300 -0.043 0.000 0.989 230 D CA 0.789 54.773 54.000 -0.026 0.000 0.873 230 D CB 0.295 41.096 40.800 0.002 0.000 0.955 230 D HN 0.566 nan 8.370 nan 0.000 0.515 231 H N -1.607 117.374 119.070 -0.148 0.000 3.060 231 H HA 0.125 4.681 4.556 0.000 0.000 0.330 231 H C -2.182 173.046 175.328 -0.168 0.000 1.305 231 H CA -0.974 54.948 56.048 -0.209 0.000 1.209 231 H CB 2.347 31.993 29.762 -0.194 0.000 1.913 231 H HN -0.359 nan 8.280 nan 0.000 0.534 232 P HA -0.093 nan 4.420 nan 0.000 0.213 232 P C 0.003 177.437 177.300 0.224 0.000 1.170 232 P CA 1.400 64.466 63.100 -0.057 0.000 0.898 232 P CB 0.082 31.614 31.700 -0.279 0.000 0.787 233 H N -1.177 118.122 119.070 0.383 0.000 2.730 233 H HA 0.413 4.969 4.556 0.000 0.000 0.376 233 H C 0.733 176.075 175.328 0.024 0.000 1.299 233 H CA -0.205 55.891 56.048 0.079 0.000 1.447 233 H CB -0.203 29.488 29.762 -0.117 0.000 1.493 233 H HN 0.239 nan 8.280 nan 0.000 0.619 234 G N -0.807 108.044 108.800 0.085 0.000 2.742 234 G HA2 0.330 4.290 3.960 0.000 0.000 0.686 234 G HA3 0.330 4.290 3.960 0.000 0.000 0.686 234 G C 0.134 175.048 174.900 0.023 0.000 1.220 234 G CA -0.398 44.716 45.100 0.023 0.000 0.783 234 G HN 1.213 nan 8.290 nan 0.000 0.646 235 G N 0.623 109.425 108.800 0.004 0.000 2.552 235 G HA2 0.422 4.382 3.960 0.000 0.000 0.265 235 G HA3 0.422 4.382 3.960 0.000 0.000 0.265 235 G C 1.997 176.896 174.900 -0.001 0.000 1.234 235 G CA 1.742 46.843 45.100 0.002 0.000 0.944 235 G HN 3.055 nan 8.290 nan 0.000 0.568 236 G N -0.686 108.114 108.800 0.000 0.000 2.390 236 G HA2 -0.076 3.884 3.960 0.000 0.000 0.299 236 G HA3 -0.076 3.884 3.960 0.000 0.000 0.299 236 G C 0.369 175.264 174.900 -0.008 0.000 1.002 236 G CA 1.846 46.944 45.100 -0.002 0.000 0.979 236 G HN 0.910 nan 8.290 nan 0.000 0.513 237 E N -0.952 119.243 120.200 -0.009 0.000 2.601 237 E HA 0.655 5.005 4.350 0.000 0.000 0.250 237 E C 0.924 177.516 176.600 -0.014 0.000 1.099 237 E CA 0.015 56.406 56.400 -0.014 0.000 0.968 237 E CB 1.254 30.945 29.700 -0.015 0.000 1.290 237 E HN 1.236 nan 8.360 nan 0.000 0.505 238 G N 1.281 110.072 108.800 -0.016 0.000 2.468 238 G HA2 -0.143 3.817 3.960 0.000 0.000 0.143 238 G HA3 -0.143 3.817 3.960 0.000 0.000 0.143 238 G C -0.168 174.719 174.900 -0.021 0.000 1.065 238 G CA -0.119 44.971 45.100 -0.017 0.000 0.776 238 G HN 0.331 nan 8.290 nan 0.000 0.486 239 R N -2.300 118.185 120.500 -0.025 0.000 1.430 239 R HA 0.100 4.440 4.340 0.000 0.000 0.469 239 R C -0.011 176.268 176.300 -0.035 0.000 1.339 239 R CA 1.498 57.579 56.100 -0.032 0.000 1.404 239 R CB -1.244 29.037 30.300 -0.031 0.000 3.597 239 R HN 2.263 nan 8.270 nan 0.000 0.523 240 A N 2.304 125.097 122.820 -0.046 0.000 2.605 240 A HA 0.698 5.018 4.320 0.000 0.000 0.294 240 A C -2.532 175.008 177.584 -0.072 0.000 1.062 240 A CA -0.862 51.145 52.037 -0.050 0.000 0.682 240 A CB 1.996 20.969 19.000 -0.044 0.000 1.278 240 A HN 0.485 nan 8.150 nan 0.000 0.410 241 P HA 0.568 nan 4.420 nan 0.000 0.206 241 P C 0.388 177.616 177.300 -0.120 0.000 1.849 241 P CA -0.462 62.582 63.100 -0.094 0.000 1.229 241 P CB 1.109 32.770 31.700 -0.064 0.000 1.673 242 R N 1.965 122.342 120.500 -0.205 0.000 3.374 242 R HA -0.290 4.050 4.340 0.000 0.000 0.294 242 R C 1.324 177.574 176.300 -0.082 0.000 0.751 242 R CA 3.306 59.253 56.100 -0.255 0.000 1.019 242 R CB -2.015 28.123 30.300 -0.270 0.000 0.685 242 R HN 0.676 nan 8.270 nan 0.000 0.480 243 G N 0.502 109.271 108.800 -0.050 0.000 2.154 243 G HA2 -0.264 3.696 3.960 0.000 0.000 0.186 243 G HA3 -0.264 3.696 3.960 0.000 0.000 0.186 243 G C -0.166 174.740 174.900 0.010 0.000 1.000 243 G CA 0.732 45.824 45.100 -0.013 0.000 0.664 243 G HN 0.715 nan 8.290 nan 0.000 0.513 244 R N -1.183 119.323 120.500 0.009 0.000 1.324 244 R HA -0.047 4.293 4.340 0.000 0.000 0.434 244 R C -3.053 173.284 176.300 0.062 0.000 1.325 244 R CA 0.563 56.680 56.100 0.028 0.000 1.172 244 R CB -1.680 28.631 30.300 0.018 0.000 3.276 244 R HN 0.280 nan 8.270 nan 0.000 0.517 245 P HA 0.445 nan 4.420 nan 0.000 0.290 245 P C -2.614 174.767 177.300 0.136 0.000 1.283 245 P CA -1.743 61.403 63.100 0.077 0.000 0.869 245 P CB 0.784 32.526 31.700 0.069 0.000 1.100 246 P HA 0.162 nan 4.420 nan 0.000 0.258 246 P C -0.792 176.653 177.300 0.242 0.000 1.172 246 P CA 0.851 64.127 63.100 0.294 0.000 0.762 246 P CB -0.052 31.753 31.700 0.174 0.000 0.764 247 A N 3.012 125.939 122.820 0.179 0.000 2.435 247 A HA 0.727 5.047 4.320 0.000 0.000 0.296 247 A C 0.044 177.366 177.584 -0.437 0.000 1.147 247 A CA -0.428 51.516 52.037 -0.156 0.000 0.775 247 A CB 1.056 19.939 19.000 -0.194 0.000 1.340 247 A HN 0.484 nan 8.150 nan 0.000 0.427 248 S N -0.094 115.181 115.700 -0.708 0.000 2.632 248 S HA 0.465 4.935 4.470 0.000 0.000 0.267 248 S C -2.061 171.859 174.600 -1.134 0.000 1.276 248 S CA -0.896 56.711 58.200 -0.988 0.000 0.998 248 S CB 0.727 62.783 63.200 -1.907 0.000 0.953 248 S HN 0.361 nan 8.310 nan 0.000 0.547 249 P HA -0.060 nan 4.420 nan 0.000 0.223 249 P C 0.657 177.239 177.300 -1.197 0.000 1.144 249 P CA 1.129 63.309 63.100 -1.533 0.000 0.783 249 P CB -0.041 30.741 31.700 -1.529 0.000 0.771 250 W N -1.502 119.445 121.300 -0.589 0.000 3.077 250 W HA 0.367 5.027 4.660 0.000 0.000 0.266 250 W C 1.370 177.684 176.519 -0.341 0.000 1.300 250 W CA 0.964 58.085 57.345 -0.373 0.000 1.586 250 W CB -0.586 28.767 29.460 -0.178 0.000 1.103 250 W HN 0.174 nan 8.180 nan 0.000 0.652 251 G N -0.496 108.080 108.800 -0.372 0.000 2.284 251 G HA2 -0.188 3.772 3.960 0.000 0.000 0.201 251 G HA3 -0.188 3.772 3.960 0.000 0.000 0.201 251 G C 0.008 174.878 174.900 -0.051 0.000 0.998 251 G CA -0.284 44.708 45.100 -0.179 0.000 0.651 251 G HN 0.153 nan 8.290 nan 0.000 0.489 252 W N 2.198 123.543 121.300 0.075 0.000 2.316 252 W HA 0.722 5.382 4.660 0.000 0.000 0.321 252 W C 0.217 176.774 176.519 0.064 0.000 1.203 252 W CA -1.026 56.361 57.345 0.070 0.000 1.214 252 W CB 0.195 29.707 29.460 0.086 0.000 1.169 252 W HN 0.178 nan 8.180 nan 0.000 0.561 253 Q N 1.441 121.466 119.800 0.376 0.000 2.395 253 Q HA 0.015 4.355 4.340 0.000 0.000 0.271 253 Q C 0.752 176.996 176.000 0.406 0.000 1.026 253 Q CA 0.601 56.569 55.803 0.275 0.000 0.900 253 Q CB 1.055 29.906 28.738 0.188 0.000 1.266 253 Q HN 0.632 nan 8.270 nan 0.000 0.430 254 T N -0.242 114.487 114.554 0.292 0.000 3.058 254 T HA 0.086 4.436 4.350 0.000 0.000 0.278 254 T C -0.446 174.384 174.700 0.217 0.000 0.974 254 T CA -0.374 61.930 62.100 0.341 0.000 0.893 254 T CB 0.384 69.419 68.868 0.278 0.000 1.138 254 T HN 0.437 nan 8.240 nan 0.000 0.529 255 K N 0.992 121.489 120.400 0.162 0.000 2.457 255 K HA 0.758 5.078 4.320 0.000 0.000 0.226 255 K C 1.045 177.701 176.600 0.093 0.000 1.114 255 K CA -0.342 56.013 56.287 0.113 0.000 1.089 255 K CB 0.193 32.746 32.500 0.089 0.000 1.739 255 K HN 0.149 nan 8.250 nan 0.000 0.473 256 G N 0.643 109.498 108.800 0.092 0.000 2.278 256 G HA2 -0.236 3.724 3.960 0.000 0.000 0.210 256 G HA3 -0.236 3.724 3.960 0.000 0.000 0.210 256 G C -0.277 174.659 174.900 0.059 0.000 1.000 256 G CA -0.380 44.759 45.100 0.066 0.000 0.635 256 G HN 0.479 nan 8.290 nan 0.000 0.495 257 L N 2.490 123.760 121.223 0.079 0.000 2.745 257 L HA 0.167 4.507 4.340 0.000 0.000 0.273 257 L C 0.773 177.656 176.870 0.022 0.000 1.156 257 L CA 0.281 55.157 54.840 0.060 0.000 0.982 257 L CB 0.016 42.132 42.059 0.096 0.000 1.295 257 L HN 0.209 nan 8.230 nan 0.000 0.483 258 K N 2.906 123.310 120.400 0.006 0.000 2.489 258 K HA -0.054 4.266 4.320 0.000 0.000 0.278 258 K C 0.763 177.336 176.600 -0.046 0.000 1.000 258 K CA 0.211 56.488 56.287 -0.016 0.000 1.012 258 K CB 0.902 33.396 32.500 -0.011 0.000 0.903 258 K HN 0.562 nan 8.250 nan 0.000 0.485 259 T N 1.739 116.251 114.554 -0.069 0.000 2.955 259 T HA 0.009 4.359 4.350 0.000 0.000 0.251 259 T C 0.271 174.913 174.700 -0.098 0.000 1.002 259 T CA -0.128 61.902 62.100 -0.117 0.000 0.970 259 T CB 0.251 69.013 68.868 -0.177 0.000 1.091 259 T HN 0.553 nan 8.240 nan 0.000 0.495 260 R N 2.859 123.319 120.500 -0.066 0.000 2.570 260 R HA 0.125 4.465 4.340 0.000 0.000 0.277 260 R C 0.149 176.420 176.300 -0.048 0.000 1.039 260 R CA -0.172 55.896 56.100 -0.053 0.000 1.065 260 R CB 0.432 30.711 30.300 -0.034 0.000 0.964 260 R HN 0.248 nan 8.270 nan 0.000 0.428 261 K N 3.513 123.886 120.400 -0.045 0.000 2.237 261 K HA 0.056 4.376 4.320 0.000 0.000 0.270 261 K C 0.570 177.153 176.600 -0.028 0.000 1.015 261 K CA -0.545 55.719 56.287 -0.039 0.000 0.949 261 K CB 1.229 33.706 32.500 -0.039 0.000 0.976 261 K HN 0.698 nan 8.250 nan 0.000 0.472 262 R N 1.858 122.343 120.500 -0.026 0.000 2.055 262 R HA -0.017 4.323 4.340 0.000 0.000 0.226 262 R C 1.171 177.458 176.300 -0.022 0.000 1.135 262 R CA 1.078 57.165 56.100 -0.023 0.000 0.959 262 R CB 0.092 30.379 30.300 -0.021 0.000 0.854 262 R HN 0.664 nan 8.270 nan 0.000 0.431 263 R N 1.038 121.525 120.500 -0.021 0.000 2.535 263 R HA 0.064 4.404 4.340 0.000 0.000 0.233 263 R C -0.141 176.149 176.300 -0.015 0.000 1.202 263 R CA 0.085 56.173 56.100 -0.019 0.000 1.205 263 R CB 0.001 30.291 30.300 -0.018 0.000 1.153 263 R HN 0.055 nan 8.270 nan 0.000 0.512 264 K N 0.924 121.317 120.400 -0.013 0.000 2.401 264 K HA 0.017 4.337 4.320 0.000 0.000 0.278 264 K C -1.621 174.983 176.600 0.006 0.000 1.018 264 K CA -1.436 54.850 56.287 -0.001 0.000 0.981 264 K CB 0.910 33.411 32.500 0.001 0.000 0.933 264 K HN -0.151 nan 8.250 nan 0.000 0.477 265 P HA -0.116 nan 4.420 nan 0.000 0.215 265 P C -0.329 177.030 177.300 0.098 0.000 1.153 265 P CA 0.962 64.092 63.100 0.049 0.000 0.853 265 P CB 0.205 31.950 31.700 0.075 0.000 0.788 266 S N -0.142 115.637 115.700 0.131 0.000 2.559 266 S HA 0.244 4.714 4.470 0.000 0.000 0.282 266 S C 0.281 174.927 174.600 0.078 0.000 1.336 266 S CA 0.360 58.674 58.200 0.189 0.000 1.037 266 S CB -0.325 62.941 63.200 0.111 0.000 0.853 266 S HN 0.194 nan 8.310 nan 0.000 0.523 267 S N 0.826 116.562 115.700 0.059 0.000 3.000 267 S HA -0.037 4.433 4.470 0.000 0.000 0.826 267 S C 0.474 174.914 174.600 -0.268 0.000 0.910 267 S CA -0.363 57.797 58.200 -0.067 0.000 1.391 267 S CB -0.309 62.851 63.200 -0.067 0.000 0.990 267 S HN 0.922 nan 8.310 nan 0.000 0.237 268 R N -0.870 119.465 120.500 -0.275 0.000 4.010 268 R HA -0.258 4.082 4.340 0.000 0.000 0.409 268 R C 0.500 176.454 176.300 -0.575 0.000 1.120 268 R CA 2.356 58.187 56.100 -0.449 0.000 1.244 268 R CB -1.988 27.925 30.300 -0.645 0.000 1.799 268 R HN 0.621 nan 8.270 nan 0.000 0.559 269 F N -0.451 119.422 119.950 -0.128 0.000 2.819 269 F HA 0.294 4.821 4.527 0.000 0.000 0.325 269 F C 0.630 176.366 175.800 -0.107 0.000 1.041 269 F CA -0.932 56.968 58.000 -0.167 0.000 1.184 269 F CB 0.713 39.612 39.000 -0.169 0.000 1.019 269 F HN -0.104 nan 8.300 nan 0.000 0.590 270 I N -0.184 120.434 120.570 0.081 0.000 2.562 270 I HA 0.505 4.675 4.170 0.000 0.000 0.301 270 I C -0.729 175.392 176.117 0.007 0.000 1.003 270 I CA -1.500 59.825 61.300 0.041 0.000 1.127 270 I CB 1.164 39.184 38.000 0.033 0.000 1.304 270 I HN 0.006 nan 8.210 nan 0.000 0.446 271 I N 4.144 124.718 120.570 0.007 0.000 2.833 271 I HA 0.858 5.028 4.170 0.000 0.000 0.286 271 I C 0.209 176.326 176.117 0.000 0.000 1.287 271 I CA -0.457 60.842 61.300 -0.003 0.000 1.046 271 I CB 0.335 38.331 38.000 -0.007 0.000 1.612 271 I HN 1.091 nan 8.210 nan 0.000 0.585 272 A N 2.044 124.864 122.820 -0.000 0.000 2.435 272 A HA 0.416 4.736 4.320 0.000 0.000 0.686 272 A C 0.162 177.749 177.584 0.004 0.000 0.138 272 A CA 0.421 52.458 52.037 0.001 0.000 0.024 272 A CB -0.948 18.051 19.000 -0.001 0.000 3.974 272 A HN 2.010 nan 8.150 nan 0.000 0.548 273 R N 0.000 120.503 120.500 0.005 0.000 2.786 273 R HA 0.000 4.340 4.340 0.000 0.000 0.208 273 R CA 0.000 nan 56.100 nan 0.000 0.921 273 R CB 0.000 nan 30.300 nan 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535