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 1dmh_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKIFNTQDVQ DFLRVASGLE QEGGNPRVKQ IIHRVLSDLY KAIEDLNITS DATA SEQUENCE DEYWAGVAYL NQLGANQEAG LLSPGLGFDH YLDMRMDAED AALGIENATP DATA SEQUENCE RTIEGPLYVA GAPESVGYAR MDDGSDPNGH TLILHGTIFD ADGKPLPNAK DATA SEQUENCE VEIWHANTKG FYSHFDPTGE QQAFNMRRSI ITDENGQYRV RTILPAGYGC DATA SEQUENCE PPEGPTQQLL NQLGRHGNRP AHIHYFVSAD GHRKLTTQIN VAGDPYTYDD DATA SEQUENCE FAYATREGLV VDAVEHTDPE AIKANDVEGP FAEMVFDLKL TRLVDGVDNQ DATA SEQUENCE VVDRPRLAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.112 176.094 0.030 0.000 1.182 3 V CA 0.000 62.310 62.300 0.017 0.000 1.235 3 V CB 0.000 31.829 31.823 0.011 0.000 1.184 4 K N 5.367 125.791 120.400 0.039 0.000 2.616 4 K HA 0.592 4.912 4.320 0.000 0.000 0.241 4 K C 0.336 176.979 176.600 0.071 0.000 0.961 4 K CA -0.386 55.940 56.287 0.064 0.000 0.942 4 K CB 1.569 34.104 32.500 0.058 0.000 1.153 4 K HN 0.775 nan 8.250 nan 0.000 0.452 5 I N -1.318 119.311 120.570 0.098 0.000 4.439 5 I HA 0.178 4.348 4.170 0.000 0.000 0.331 5 I C 1.227 177.413 176.117 0.115 0.000 1.345 5 I CA -0.299 61.049 61.300 0.080 0.000 1.193 5 I CB 0.091 38.120 38.000 0.049 0.000 1.221 5 I HN 0.321 nan 8.210 nan 0.000 0.429 6 F N 3.438 123.418 119.950 0.049 0.000 2.120 6 F HA -0.183 4.344 4.527 0.000 0.000 0.300 6 F C 1.850 177.690 175.800 0.066 0.000 1.095 6 F CA 2.098 60.144 58.000 0.077 0.000 1.249 6 F CB -0.355 38.687 39.000 0.070 0.000 0.995 6 F HN 0.180 nan 8.300 nan 0.000 0.480 7 N N -0.299 118.400 118.700 -0.001 0.000 2.461 7 N HA -0.021 4.719 4.740 0.000 0.000 0.188 7 N C -0.012 175.441 175.510 -0.095 0.000 1.134 7 N CA 0.621 53.616 53.050 -0.091 0.000 0.878 7 N CB -0.258 38.261 38.487 0.053 0.000 0.972 7 N HN 0.371 nan 8.380 nan 0.000 0.456 8 T N -2.653 111.855 114.554 -0.076 0.000 2.868 8 T HA 0.106 4.456 4.350 0.000 0.000 0.292 8 T C 1.132 175.794 174.700 -0.065 0.000 1.028 8 T CA -0.572 61.499 62.100 -0.048 0.000 1.059 8 T CB 1.130 69.985 68.868 -0.022 0.000 0.991 8 T HN -0.056 nan 8.240 nan 0.000 0.531 9 Q N 0.764 120.541 119.800 -0.038 0.000 2.170 9 Q HA -0.110 4.230 4.340 0.000 0.000 0.203 9 Q C 1.846 177.839 176.000 -0.011 0.000 0.976 9 Q CA 1.547 57.333 55.803 -0.029 0.000 0.858 9 Q CB -0.434 28.295 28.738 -0.015 0.000 0.907 9 Q HN 0.741 nan 8.270 nan 0.000 0.433 10 D N -0.176 120.220 120.400 -0.007 0.000 2.117 10 D HA -0.109 4.531 4.640 0.000 0.000 0.197 10 D C 2.031 178.362 176.300 0.052 0.000 0.987 10 D CA 0.986 54.991 54.000 0.009 0.000 0.829 10 D CB 0.068 40.856 40.800 -0.018 0.000 0.961 10 D HN 0.079 nan 8.370 nan 0.000 0.460 11 V N 1.513 121.446 119.914 0.032 0.000 2.379 11 V HA -0.188 3.932 4.120 0.000 0.000 0.245 11 V C 2.537 178.662 176.094 0.050 0.000 1.044 11 V CA 1.264 63.624 62.300 0.101 0.000 1.036 11 V CB -0.353 31.498 31.823 0.047 0.000 0.664 11 V HN 0.105 nan 8.190 nan 0.000 0.453 12 Q N -0.135 119.614 119.800 -0.084 0.000 2.084 12 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 12 Q C 2.029 178.035 176.000 0.010 0.000 0.978 12 Q CA 1.657 57.401 55.803 -0.099 0.000 0.844 12 Q CB -0.577 28.084 28.738 -0.130 0.000 0.898 12 Q HN 0.616 nan 8.270 nan 0.000 0.426 13 D N -0.067 120.359 120.400 0.043 0.000 2.144 13 D HA -0.110 4.530 4.640 0.000 0.000 0.200 13 D C 1.671 178.047 176.300 0.126 0.000 0.978 13 D CA 0.463 54.501 54.000 0.065 0.000 0.833 13 D CB -0.362 40.475 40.800 0.061 0.000 0.961 13 D HN 0.124 nan 8.370 nan 0.000 0.470 14 F N 1.612 121.566 119.950 0.006 0.000 2.095 14 F HA -0.141 4.386 4.527 0.000 0.000 0.298 14 F C 2.122 177.937 175.800 0.026 0.000 1.104 14 F CA 1.037 59.057 58.000 0.034 0.000 1.232 14 F CB -0.548 38.497 39.000 0.074 0.000 0.987 14 F HN -0.112 nan 8.300 nan 0.000 0.475 15 L N -0.216 120.967 121.223 -0.068 0.000 2.127 15 L HA -0.229 4.111 4.340 0.000 0.000 0.211 15 L C 2.646 179.490 176.870 -0.043 0.000 1.089 15 L CA 1.398 56.108 54.840 -0.217 0.000 0.757 15 L CB -0.519 41.421 42.059 -0.198 0.000 0.899 15 L HN 0.080 nan 8.230 nan 0.000 0.434 16 R N -1.022 119.484 120.500 0.009 0.000 2.090 16 R HA -0.080 4.260 4.340 0.000 0.000 0.228 16 R C 2.227 178.487 176.300 -0.068 0.000 1.110 16 R CA 0.958 57.034 56.100 -0.040 0.000 0.973 16 R CB -0.344 29.907 30.300 -0.081 0.000 0.869 16 R HN 0.174 nan 8.270 nan 0.000 0.440 17 V N 1.195 121.067 119.914 -0.070 0.000 2.261 17 V HA -0.235 3.885 4.120 0.000 0.000 0.246 17 V C 2.466 178.487 176.094 -0.122 0.000 1.047 17 V CA 2.037 64.298 62.300 -0.065 0.000 1.015 17 V CB -0.740 31.084 31.823 0.002 0.000 0.642 17 V HN 0.387 nan 8.190 nan 0.000 0.446 18 A N -0.404 122.254 122.820 -0.268 0.000 1.978 18 A HA -0.192 4.128 4.320 0.000 0.000 0.220 18 A C 2.305 179.809 177.584 -0.134 0.000 1.170 18 A CA 2.167 54.042 52.037 -0.269 0.000 0.636 18 A CB -0.552 18.157 19.000 -0.485 0.000 0.810 18 A HN 0.524 nan 8.150 nan 0.000 0.448 19 S N -1.440 114.203 115.700 -0.095 0.000 2.603 19 S HA 0.333 4.803 4.470 0.000 0.000 0.220 19 S C 1.438 176.019 174.600 -0.031 0.000 0.967 19 S CA 0.735 58.917 58.200 -0.030 0.000 0.920 19 S CB -0.136 63.100 63.200 0.060 0.000 0.773 19 S HN 1.582 nan 8.310 nan 0.000 0.529 20 G N 1.290 110.064 108.800 -0.044 0.000 2.168 20 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 20 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 20 G C 0.653 175.527 174.900 -0.042 0.000 0.997 20 G CA 0.384 45.463 45.100 -0.035 0.000 0.708 20 G HN 0.435 nan 8.290 nan 0.000 0.520 21 L N 0.517 121.701 121.223 -0.065 0.000 2.127 21 L HA 0.009 4.349 4.340 0.000 0.000 0.211 21 L C 2.408 179.238 176.870 -0.067 0.000 1.089 21 L CA 2.342 57.128 54.840 -0.089 0.000 0.757 21 L CB -0.263 41.696 42.059 -0.166 0.000 0.899 21 L HN 0.443 nan 8.230 nan 0.000 0.434 22 E N -1.124 119.045 120.200 -0.052 0.000 2.479 22 E HA 0.046 4.396 4.350 0.000 0.000 0.193 22 E C 0.391 176.977 176.600 -0.024 0.000 1.049 22 E CA -0.022 56.356 56.400 -0.036 0.000 0.870 22 E CB 0.090 29.775 29.700 -0.026 0.000 0.944 22 E HN 0.455 nan 8.360 nan 0.000 0.492 23 Q N 0.562 120.348 119.800 -0.024 0.000 2.260 23 Q HA 0.134 4.474 4.340 0.000 0.000 0.242 23 Q C 0.903 176.894 176.000 -0.015 0.000 0.932 23 Q CA 0.037 55.831 55.803 -0.015 0.000 0.891 23 Q CB 1.805 30.535 28.738 -0.013 0.000 1.222 23 Q HN 0.197 nan 8.270 nan 0.000 0.453 24 E N 0.993 121.187 120.200 -0.011 0.000 2.190 24 E HA 0.036 4.386 4.350 0.000 0.000 0.191 24 E C 0.596 177.190 176.600 -0.009 0.000 0.978 24 E CA 0.431 56.825 56.400 -0.010 0.000 0.839 24 E CB 0.233 29.928 29.700 -0.008 0.000 0.787 24 E HN 0.705 nan 8.360 nan 0.000 0.473 25 G N -0.459 108.336 108.800 -0.007 0.000 2.543 25 G HA2 0.496 4.457 3.960 0.000 0.000 0.290 25 G HA3 0.496 4.457 3.960 0.000 0.000 0.290 25 G C 0.206 175.102 174.900 -0.006 0.000 1.310 25 G CA -0.090 45.007 45.100 -0.005 0.000 1.025 25 G HN 0.492 nan 8.290 nan 0.000 0.502 26 G N -1.157 107.640 108.800 -0.005 0.000 2.631 26 G HA2 -0.158 3.802 3.960 0.000 0.000 0.504 26 G HA3 -0.158 3.802 3.960 0.000 0.000 0.504 26 G C -0.400 174.497 174.900 -0.005 0.000 1.306 26 G CA -0.006 45.092 45.100 -0.005 0.000 0.897 26 G HN 1.020 nan 8.290 nan 0.000 0.520 27 N N 1.303 120.001 118.700 -0.004 0.000 2.469 27 N HA 0.542 5.282 4.740 0.000 0.000 0.253 27 N C -0.446 175.061 175.510 -0.005 0.000 0.970 27 N CA -1.854 51.194 53.050 -0.004 0.000 0.940 27 N CB 1.808 40.293 38.487 -0.002 0.000 1.128 27 N HN 0.285 nan 8.380 nan 0.000 0.503 28 P HA -0.218 nan 4.420 nan 0.000 0.217 28 P C 1.113 178.410 177.300 -0.005 0.000 1.148 28 P CA 1.089 64.183 63.100 -0.010 0.000 0.828 28 P CB 0.346 32.039 31.700 -0.011 0.000 0.783 29 R N 0.662 121.161 120.500 -0.002 0.000 2.066 29 R HA -0.053 4.287 4.340 0.000 0.000 0.232 29 R C 2.200 178.504 176.300 0.006 0.000 1.131 29 R CA 1.445 57.547 56.100 0.003 0.000 0.955 29 R CB -1.595 28.706 30.300 0.002 0.000 0.851 29 R HN -0.014 nan 8.270 nan 0.000 0.432 30 V N 1.369 121.286 119.914 0.004 0.000 2.343 30 V HA -0.230 3.890 4.120 0.000 0.000 0.247 30 V C 2.116 178.216 176.094 0.010 0.000 1.051 30 V CA 2.176 64.479 62.300 0.006 0.000 1.036 30 V CB -0.450 31.375 31.823 0.003 0.000 0.654 30 V HN 0.360 nan 8.190 nan 0.000 0.451 31 K N -0.134 120.270 120.400 0.006 0.000 2.097 31 K HA -0.266 4.054 4.320 0.000 0.000 0.206 31 K C 2.272 178.892 176.600 0.032 0.000 1.049 31 K CA 1.768 58.061 56.287 0.009 0.000 0.933 31 K CB -0.227 32.267 32.500 -0.009 0.000 0.717 31 K HN 0.536 nan 8.250 nan 0.000 0.442 32 Q N 1.191 121.006 119.800 0.024 0.000 2.050 32 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 32 Q C 2.050 178.087 176.000 0.061 0.000 0.980 32 Q CA 1.451 57.279 55.803 0.042 0.000 0.840 32 Q CB -0.029 28.723 28.738 0.023 0.000 0.898 32 Q HN 0.316 nan 8.270 nan 0.000 0.424 33 I N 0.527 121.119 120.570 0.038 0.000 2.202 33 I HA -0.262 3.908 4.170 0.000 0.000 0.242 33 I C 2.187 178.319 176.117 0.025 0.000 1.091 33 I CA 0.529 61.848 61.300 0.031 0.000 1.368 33 I CB -0.262 37.750 38.000 0.020 0.000 1.058 33 I HN 0.298 nan 8.210 nan 0.000 0.410 34 I N 0.418 121.003 120.570 0.024 0.000 2.163 34 I HA -0.356 3.814 4.170 0.000 0.000 0.243 34 I C 2.616 178.731 176.117 -0.004 0.000 1.085 34 I CA 1.839 63.144 61.300 0.009 0.000 1.347 34 I CB -1.661 36.344 38.000 0.008 0.000 1.044 34 I HN 0.426 nan 8.210 nan 0.000 0.408 35 H N 1.214 120.251 119.070 -0.054 0.000 2.352 35 H HA -0.233 4.323 4.556 0.000 0.000 0.299 35 H C 2.405 177.700 175.328 -0.055 0.000 1.097 35 H CA 2.308 58.311 56.048 -0.074 0.000 1.311 35 H CB 0.191 29.916 29.762 -0.062 0.000 1.377 35 H HN 0.094 nan 8.280 nan 0.000 0.504 36 R N 0.820 121.272 120.500 -0.080 0.000 2.066 36 R HA -0.073 4.267 4.340 0.000 0.000 0.232 36 R C 2.528 178.769 176.300 -0.098 0.000 1.131 36 R CA 1.705 57.748 56.100 -0.095 0.000 0.955 36 R CB -0.948 29.356 30.300 0.006 0.000 0.851 36 R HN 0.191 nan 8.270 nan 0.000 0.432 37 V N 1.052 120.932 119.914 -0.057 0.000 2.343 37 V HA -0.221 3.899 4.120 0.000 0.000 0.247 37 V C 2.391 178.453 176.094 -0.055 0.000 1.051 37 V CA 1.907 64.187 62.300 -0.032 0.000 1.036 37 V CB -0.501 31.320 31.823 -0.004 0.000 0.654 37 V HN 0.291 nan 8.190 nan 0.000 0.451 38 L N -0.358 120.795 121.223 -0.117 0.000 2.046 38 L HA -0.147 4.193 4.340 0.000 0.000 0.208 38 L C 2.657 179.375 176.870 -0.254 0.000 1.077 38 L CA 1.621 56.355 54.840 -0.177 0.000 0.747 38 L CB -0.676 41.188 42.059 -0.325 0.000 0.896 38 L HN 0.314 nan 8.230 nan 0.000 0.432 39 S N -0.183 115.342 115.700 -0.292 0.000 2.353 39 S HA -0.197 4.273 4.470 0.000 0.000 0.222 39 S C 1.552 176.132 174.600 -0.033 0.000 1.035 39 S CA 1.533 59.656 58.200 -0.128 0.000 1.025 39 S CB -0.311 62.777 63.200 -0.186 0.000 0.902 39 S HN 0.437 nan 8.310 nan 0.000 0.440 40 D N 1.394 121.752 120.400 -0.070 0.000 2.123 40 D HA -0.042 4.598 4.640 0.000 0.000 0.196 40 D C 1.904 178.166 176.300 -0.064 0.000 0.992 40 D CA 0.793 54.745 54.000 -0.080 0.000 0.833 40 D CB -0.381 40.393 40.800 -0.044 0.000 0.954 40 D HN 0.301 nan 8.370 nan 0.000 0.455 41 L N -0.402 120.832 121.223 0.018 0.000 2.056 41 L HA -0.178 4.162 4.340 0.000 0.000 0.207 41 L C 2.405 179.356 176.870 0.136 0.000 1.078 41 L CA 0.799 55.687 54.840 0.080 0.000 0.749 41 L CB -0.365 41.777 42.059 0.139 0.000 0.901 41 L HN 0.037 nan 8.230 nan 0.000 0.433 42 Y N 0.379 120.652 120.300 -0.045 0.000 2.181 42 Y HA -0.273 4.277 4.550 0.000 0.000 0.288 42 Y C 2.678 178.463 175.900 -0.191 0.000 1.146 42 Y CA 1.287 59.388 58.100 0.002 0.000 1.164 42 Y CB -0.439 38.159 38.460 0.231 0.000 0.982 42 Y HN 0.106 nan 8.280 nan 0.000 0.515 43 K N -0.134 120.025 120.400 -0.403 0.000 2.097 43 K HA -0.112 4.208 4.320 0.000 0.000 0.205 43 K C 2.265 178.663 176.600 -0.337 0.000 1.050 43 K CA 1.011 56.799 56.287 -0.832 0.000 0.938 43 K CB -0.201 31.598 32.500 -1.169 0.000 0.718 43 K HN 0.211 nan 8.250 nan 0.000 0.442 44 A N 1.290 123.995 122.820 -0.192 0.000 1.933 44 A HA -0.127 4.193 4.320 0.000 0.000 0.218 44 A C 2.040 179.579 177.584 -0.076 0.000 1.175 44 A CA 1.317 53.290 52.037 -0.108 0.000 0.628 44 A CB -0.537 18.426 19.000 -0.060 0.000 0.814 44 A HN 0.335 nan 8.150 nan 0.000 0.444 45 I N -0.672 119.860 120.570 -0.062 0.000 2.286 45 I HA -0.273 3.897 4.170 0.000 0.000 0.248 45 I C 2.573 178.656 176.117 -0.057 0.000 1.115 45 I CA 1.895 63.161 61.300 -0.057 0.000 1.392 45 I CB -0.228 37.714 38.000 -0.096 0.000 1.065 45 I HN 0.570 nan 8.210 nan 0.000 0.418 46 E N 1.006 121.168 120.200 -0.064 0.000 2.028 46 E HA -0.232 4.118 4.350 0.000 0.000 0.190 46 E C 1.708 178.283 176.600 -0.040 0.000 0.984 46 E CA 1.463 57.842 56.400 -0.035 0.000 0.800 46 E CB 0.101 29.800 29.700 -0.001 0.000 0.758 46 E HN 0.354 nan 8.360 nan 0.000 0.448 47 D N 0.583 120.942 120.400 -0.069 0.000 2.123 47 D HA -0.159 4.481 4.640 0.000 0.000 0.196 47 D C 1.836 178.113 176.300 -0.037 0.000 0.992 47 D CA 1.026 54.994 54.000 -0.053 0.000 0.833 47 D CB -0.083 40.675 40.800 -0.071 0.000 0.954 47 D HN 0.287 nan 8.370 nan 0.000 0.455 48 L N 0.001 121.201 121.223 -0.039 0.000 2.592 48 L HA 0.106 4.446 4.340 0.000 0.000 0.227 48 L C 0.430 177.289 176.870 -0.020 0.000 1.127 48 L CA -0.100 54.723 54.840 -0.028 0.000 0.884 48 L CB -0.508 41.534 42.059 -0.029 0.000 1.065 48 L HN 0.096 nan 8.230 nan 0.000 0.457 49 N N 1.570 120.257 118.700 -0.020 0.000 2.714 49 N HA -0.210 4.530 4.740 0.000 0.000 0.253 49 N C -0.101 175.403 175.510 -0.010 0.000 1.024 49 N CA -0.251 52.791 53.050 -0.014 0.000 0.726 49 N CB -0.529 37.954 38.487 -0.007 0.000 0.908 49 N HN 0.308 nan 8.380 nan 0.000 0.542 50 I N 1.660 122.221 120.570 -0.014 0.000 2.533 50 I HA 0.007 4.177 4.170 0.000 0.000 0.284 50 I C 1.524 177.642 176.117 0.002 0.000 1.109 50 I CA -0.012 61.287 61.300 -0.001 0.000 1.412 50 I CB 0.763 38.766 38.000 0.005 0.000 1.396 50 I HN 0.214 nan 8.210 nan 0.000 0.543 51 T N 1.389 115.957 114.554 0.023 0.000 2.816 51 T HA 0.166 4.516 4.350 0.000 0.000 0.282 51 T C 1.143 175.886 174.700 0.072 0.000 0.993 51 T CA -0.752 61.371 62.100 0.038 0.000 0.994 51 T CB 1.451 70.348 68.868 0.049 0.000 1.025 51 T HN 0.526 nan 8.240 nan 0.000 0.529 52 S N 0.587 116.349 115.700 0.103 0.000 2.382 52 S HA -0.100 4.370 4.470 0.000 0.000 0.228 52 S C 1.592 176.382 174.600 0.316 0.000 1.027 52 S CA 1.240 59.563 58.200 0.206 0.000 0.991 52 S CB -0.586 62.785 63.200 0.285 0.000 0.823 52 S HN 0.782 nan 8.310 nan 0.000 0.469 53 D N 1.322 121.857 120.400 0.225 0.000 2.097 53 D HA -0.083 4.557 4.640 0.000 0.000 0.195 53 D C 2.036 178.434 176.300 0.164 0.000 0.989 53 D CA 1.068 55.194 54.000 0.210 0.000 0.827 53 D CB -0.272 40.605 40.800 0.127 0.000 0.966 53 D HN 0.495 nan 8.370 nan 0.000 0.456 54 E N -0.668 119.595 120.200 0.105 0.000 2.051 54 E HA -0.195 4.155 4.350 0.000 0.000 0.192 54 E C 1.958 178.569 176.600 0.018 0.000 0.991 54 E CA 0.585 57.017 56.400 0.054 0.000 0.799 54 E CB -0.213 29.507 29.700 0.034 0.000 0.748 54 E HN 0.338 nan 8.360 nan 0.000 0.449 55 Y N 0.145 120.376 120.300 -0.115 0.000 2.081 55 Y HA -0.284 4.267 4.550 0.000 0.000 0.280 55 Y C 1.647 177.352 175.900 -0.326 0.000 1.163 55 Y CA 1.842 59.771 58.100 -0.285 0.000 1.135 55 Y CB -0.514 37.662 38.460 -0.474 0.000 0.970 55 Y HN 0.093 nan 8.280 nan 0.000 0.498 56 W N -0.291 120.999 121.300 -0.017 0.000 2.425 56 W HA -0.060 4.600 4.660 0.000 0.000 0.277 56 W C 2.600 179.067 176.519 -0.086 0.000 1.231 56 W CA 1.161 58.460 57.345 -0.077 0.000 1.248 56 W CB -0.533 28.961 29.460 0.058 0.000 1.117 56 W HN 0.162 nan 8.180 nan 0.000 0.568 57 A N 0.517 123.400 122.820 0.105 0.000 1.930 57 A HA -0.034 4.286 4.320 0.000 0.000 0.217 57 A C 2.257 179.856 177.584 0.026 0.000 1.175 57 A CA 1.817 53.900 52.037 0.076 0.000 0.627 57 A CB -1.396 17.636 19.000 0.053 0.000 0.815 57 A HN 0.306 nan 8.150 nan 0.000 0.443 58 G N -0.598 108.141 108.800 -0.101 0.000 2.402 58 G HA2 -0.083 3.877 3.960 0.000 0.000 0.216 58 G HA3 -0.083 3.877 3.960 0.000 0.000 0.216 58 G C 1.491 176.323 174.900 -0.113 0.000 1.162 58 G CA 1.194 46.216 45.100 -0.129 0.000 0.777 58 G HN 0.302 nan 8.290 nan 0.000 0.539 59 V N 1.507 121.261 119.914 -0.265 0.000 2.358 59 V HA -0.105 4.015 4.120 0.000 0.000 0.246 59 V C 3.319 179.438 176.094 0.042 0.000 1.047 59 V CA 1.948 64.162 62.300 -0.142 0.000 1.035 59 V CB -0.777 30.973 31.823 -0.122 0.000 0.658 59 V HN 0.466 nan 8.190 nan 0.000 0.452 60 A N -0.832 122.046 122.820 0.097 0.000 1.902 60 A HA -0.289 4.031 4.320 0.000 0.000 0.217 60 A C 2.168 179.799 177.584 0.078 0.000 1.181 60 A CA 2.146 54.243 52.037 0.100 0.000 0.623 60 A CB -0.828 18.241 19.000 0.114 0.000 0.818 60 A HN 0.644 nan 8.150 nan 0.000 0.443 61 Y N -0.101 120.197 120.300 -0.004 0.000 2.165 61 Y HA -0.182 4.368 4.550 0.000 0.000 0.286 61 Y C 1.920 177.819 175.900 -0.002 0.000 1.155 61 Y CA 1.694 59.792 58.100 -0.003 0.000 1.164 61 Y CB -0.248 38.204 38.460 -0.013 0.000 0.978 61 Y HN 0.206 nan 8.280 nan 0.000 0.513 62 L N 0.807 122.049 121.223 0.031 0.000 2.083 62 L HA -0.239 4.101 4.340 0.000 0.000 0.209 62 L C 2.114 178.933 176.870 -0.084 0.000 1.083 62 L CA 1.569 56.391 54.840 -0.030 0.000 0.752 62 L CB -1.235 40.840 42.059 0.028 0.000 0.899 62 L HN 0.297 nan 8.230 nan 0.000 0.433 63 N N -0.786 117.885 118.700 -0.049 0.000 2.120 63 N HA -0.225 4.515 4.740 0.000 0.000 0.188 63 N C 1.833 177.289 175.510 -0.089 0.000 1.024 63 N CA 1.091 54.115 53.050 -0.042 0.000 0.852 63 N CB -0.134 38.350 38.487 -0.005 0.000 1.003 63 N HN 0.491 nan 8.380 nan 0.000 0.424 64 Q N 0.227 119.943 119.800 -0.140 0.000 2.124 64 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 64 Q C 2.039 177.900 176.000 -0.232 0.000 0.977 64 Q CA 0.876 56.577 55.803 -0.171 0.000 0.850 64 Q CB -0.053 28.574 28.738 -0.185 0.000 0.901 64 Q HN 0.199 nan 8.270 nan 0.000 0.429 65 L N -0.021 120.985 121.223 -0.362 0.000 2.017 65 L HA -0.029 4.311 4.340 0.000 0.000 0.208 65 L C 2.123 178.912 176.870 -0.135 0.000 1.073 65 L CA 2.468 57.124 54.840 -0.306 0.000 0.745 65 L CB -0.968 40.888 42.059 -0.338 0.000 0.894 65 L HN 0.267 nan 8.230 nan 0.000 0.432 66 G N -1.459 107.279 108.800 -0.102 0.000 2.403 66 G HA2 -0.153 3.807 3.960 0.000 0.000 0.216 66 G HA3 -0.153 3.807 3.960 0.000 0.000 0.216 66 G C 1.586 176.463 174.900 -0.039 0.000 1.154 66 G CA 0.608 45.677 45.100 -0.051 0.000 0.784 66 G HN 0.621 nan 8.290 nan 0.000 0.538 67 A N 1.082 123.872 122.820 -0.050 0.000 1.972 67 A HA -0.050 4.270 4.320 0.000 0.000 0.219 67 A C 1.948 179.515 177.584 -0.028 0.000 1.169 67 A CA 1.716 53.732 52.037 -0.034 0.000 0.635 67 A CB -0.314 18.663 19.000 -0.038 0.000 0.810 67 A HN 0.394 nan 8.150 nan 0.000 0.446 68 N N -0.146 118.531 118.700 -0.038 0.000 2.270 68 N HA 0.094 4.834 4.740 0.000 0.000 0.198 68 N C -0.404 175.107 175.510 0.001 0.000 1.117 68 N CA 0.064 53.102 53.050 -0.019 0.000 0.845 68 N CB 0.329 38.799 38.487 -0.028 0.000 0.980 68 N HN 0.213 nan 8.380 nan 0.000 0.486 69 Q N -0.174 119.625 119.800 -0.001 0.000 2.434 69 Q HA -0.245 4.096 4.340 0.000 0.000 0.299 69 Q C -0.443 175.572 176.000 0.026 0.000 1.286 69 Q CA 0.798 56.611 55.803 0.017 0.000 0.872 69 Q CB -1.938 26.824 28.738 0.040 0.000 1.193 69 Q HN 0.638 nan 8.270 nan 0.000 0.466 70 E N -1.409 118.798 120.200 0.012 0.000 2.501 70 E HA 0.239 4.589 4.350 0.000 0.000 0.200 70 E C 1.461 178.087 176.600 0.042 0.000 1.016 70 E CA 0.457 56.877 56.400 0.034 0.000 0.921 70 E CB 0.345 30.068 29.700 0.038 0.000 1.034 70 E HN 0.442 nan 8.360 nan 0.000 0.468 71 A N 0.745 123.578 122.820 0.022 0.000 1.972 71 A HA -0.102 4.218 4.320 0.000 0.000 0.219 71 A C 2.188 179.796 177.584 0.040 0.000 1.169 71 A CA 1.621 53.675 52.037 0.027 0.000 0.635 71 A CB -0.598 18.402 19.000 0.001 0.000 0.810 71 A HN 0.335 nan 8.150 nan 0.000 0.446 72 G N -1.500 107.319 108.800 0.031 0.000 2.920 72 G HA2 0.192 4.152 3.960 0.000 0.000 0.208 72 G HA3 0.192 4.152 3.960 0.000 0.000 0.208 72 G C 1.197 176.127 174.900 0.051 0.000 1.159 72 G CA 0.863 45.979 45.100 0.027 0.000 0.784 72 G HN 0.420 nan 8.290 nan 0.000 0.535 73 L N -0.392 120.887 121.223 0.094 0.000 2.388 73 L HA 0.453 4.793 4.340 0.000 0.000 0.209 73 L C 2.270 179.295 176.870 0.257 0.000 1.061 73 L CA 0.636 55.580 54.840 0.174 0.000 0.834 73 L CB -0.203 41.966 42.059 0.183 0.000 1.029 73 L HN 0.104 nan 8.230 nan 0.000 0.473 74 L N -1.305 120.044 121.223 0.211 0.000 2.093 74 L HA -0.156 4.184 4.340 0.000 0.000 0.208 74 L C 2.518 179.545 176.870 0.260 0.000 1.085 74 L CA 1.530 56.521 54.840 0.252 0.000 0.755 74 L CB -0.206 41.989 42.059 0.226 0.000 0.904 74 L HN 0.448 nan 8.230 nan 0.000 0.435 75 S N 0.316 116.135 115.700 0.199 0.000 2.369 75 S HA -0.126 4.344 4.470 0.000 0.000 0.225 75 S C -0.278 174.501 174.600 0.298 0.000 1.043 75 S CA 2.071 60.412 58.200 0.235 0.000 1.074 75 S CB -1.104 62.153 63.200 0.096 0.000 0.962 75 S HN 0.342 nan 8.310 nan 0.000 0.433 76 P HA 0.024 nan 4.420 nan 0.000 0.220 76 P C 1.609 178.928 177.300 0.031 0.000 1.148 76 P CA 1.546 64.691 63.100 0.075 0.000 0.803 76 P CB -0.722 30.933 31.700 -0.076 0.000 0.782 77 G N 0.504 109.372 108.800 0.114 0.000 2.422 77 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 77 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 77 G C 1.473 176.544 174.900 0.286 0.000 1.140 77 G CA 0.231 45.473 45.100 0.237 0.000 0.775 77 G HN 0.260 nan 8.290 nan 0.000 0.545 78 L N 0.444 121.827 121.223 0.267 0.000 2.629 78 L HA 0.292 4.632 4.340 0.000 0.000 0.230 78 L C 1.971 178.825 176.870 -0.025 0.000 1.151 78 L CA 0.330 55.269 54.840 0.166 0.000 0.924 78 L CB 0.082 42.283 42.059 0.238 0.000 1.137 78 L HN 0.353 nan 8.230 nan 0.000 0.457 79 G N -0.438 108.430 108.800 0.113 0.000 2.179 79 G HA2 -0.369 3.591 3.960 0.000 0.000 0.260 79 G HA3 -0.369 3.591 3.960 0.000 0.000 0.260 79 G C 0.671 175.588 174.900 0.029 0.000 0.977 79 G CA 0.454 45.566 45.100 0.021 0.000 0.641 79 G HN 0.286 nan 8.290 nan 0.000 0.533 80 F N 1.506 121.523 119.950 0.112 0.000 2.095 80 F HA -0.013 4.514 4.527 0.000 0.000 0.298 80 F C 2.532 178.429 175.800 0.162 0.000 1.104 80 F CA 2.135 60.223 58.000 0.148 0.000 1.232 80 F CB -0.436 38.632 39.000 0.113 0.000 0.987 80 F HN 0.189 nan 8.300 nan 0.000 0.475 81 D N -1.549 119.049 120.400 0.330 0.000 2.104 81 D HA -0.232 4.408 4.640 0.000 0.000 0.194 81 D C 2.014 178.434 176.300 0.200 0.000 0.994 81 D CA 1.818 55.947 54.000 0.215 0.000 0.830 81 D CB -0.608 40.282 40.800 0.151 0.000 0.959 81 D HN 0.312 nan 8.370 nan 0.000 0.452 82 H N -1.004 118.140 119.070 0.123 0.000 2.389 82 H HA -0.138 4.418 4.556 0.000 0.000 0.299 82 H C 1.849 177.248 175.328 0.118 0.000 1.081 82 H CA 1.222 57.328 56.048 0.096 0.000 1.345 82 H CB -0.433 29.382 29.762 0.088 0.000 1.393 82 H HN 0.174 nan 8.280 nan 0.000 0.520 83 Y N 0.785 121.010 120.300 -0.126 0.000 2.165 83 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 83 Y C 2.128 177.960 175.900 -0.114 0.000 1.155 83 Y CA 1.720 59.714 58.100 -0.177 0.000 1.164 83 Y CB -0.598 37.796 38.460 -0.110 0.000 0.978 83 Y HN 0.256 nan 8.280 nan 0.000 0.513 84 L N -0.300 120.886 121.223 -0.061 0.000 2.083 84 L HA -0.220 4.120 4.340 0.000 0.000 0.209 84 L C 2.038 178.824 176.870 -0.140 0.000 1.083 84 L CA 1.514 56.270 54.840 -0.139 0.000 0.752 84 L CB -0.591 41.473 42.059 0.008 0.000 0.899 84 L HN 0.153 nan 8.230 nan 0.000 0.433 85 D N -0.171 120.170 120.400 -0.098 0.000 2.144 85 D HA -0.145 4.496 4.640 0.000 0.000 0.200 85 D C 2.346 178.557 176.300 -0.147 0.000 0.978 85 D CA 1.196 55.149 54.000 -0.078 0.000 0.833 85 D CB -0.066 40.731 40.800 -0.005 0.000 0.961 85 D HN 0.296 nan 8.370 nan 0.000 0.470 86 M N 0.106 119.547 119.600 -0.264 0.000 2.159 86 M HA -0.123 4.357 4.480 0.000 0.000 0.263 86 M C 2.213 178.399 176.300 -0.189 0.000 1.063 86 M CA 1.321 56.483 55.300 -0.230 0.000 1.110 86 M CB -0.095 32.356 32.600 -0.248 0.000 1.374 86 M HN -0.081 nan 8.290 nan 0.000 0.411 87 R N -0.052 120.286 120.500 -0.270 0.000 2.075 87 R HA -0.051 4.289 4.340 0.000 0.000 0.232 87 R C 2.191 178.410 176.300 -0.135 0.000 1.126 87 R CA 1.427 57.385 56.100 -0.237 0.000 0.963 87 R CB -0.338 29.765 30.300 -0.328 0.000 0.858 87 R HN 0.396 nan 8.270 nan 0.000 0.435 88 M N 0.580 120.113 119.600 -0.112 0.000 2.117 88 M HA -0.184 4.296 4.480 0.000 0.000 0.262 88 M C 1.349 177.623 176.300 -0.043 0.000 1.065 88 M CA 1.454 56.717 55.300 -0.061 0.000 1.114 88 M CB -0.253 32.325 32.600 -0.037 0.000 1.361 88 M HN 0.059 nan 8.290 nan 0.000 0.408 89 D N 0.555 120.928 120.400 -0.046 0.000 2.117 89 D HA -0.092 4.548 4.640 0.000 0.000 0.197 89 D C 2.001 178.285 176.300 -0.027 0.000 0.987 89 D CA 1.637 55.622 54.000 -0.025 0.000 0.829 89 D CB -0.243 40.545 40.800 -0.019 0.000 0.961 89 D HN 0.333 nan 8.370 nan 0.000 0.460 90 A N 0.938 123.731 122.820 -0.044 0.000 1.883 90 A HA -0.232 4.088 4.320 0.000 0.000 0.217 90 A C 2.131 179.697 177.584 -0.031 0.000 1.186 90 A CA 1.830 53.845 52.037 -0.037 0.000 0.624 90 A CB -0.623 18.347 19.000 -0.051 0.000 0.822 90 A HN 0.261 nan 8.150 nan 0.000 0.444 91 E N -0.428 119.749 120.200 -0.038 0.000 2.077 91 E HA -0.235 4.115 4.350 0.000 0.000 0.193 91 E C 1.291 177.880 176.600 -0.019 0.000 0.989 91 E CA 1.361 57.743 56.400 -0.029 0.000 0.800 91 E CB -0.117 29.563 29.700 -0.034 0.000 0.746 91 E HN 0.536 nan 8.360 nan 0.000 0.452 92 D N 0.122 120.513 120.400 -0.015 0.000 2.117 92 D HA -0.123 4.517 4.640 0.000 0.000 0.197 92 D C 1.801 178.098 176.300 -0.005 0.000 0.987 92 D CA 1.299 55.295 54.000 -0.006 0.000 0.829 92 D CB -0.355 40.446 40.800 0.000 0.000 0.961 92 D HN 0.275 nan 8.370 nan 0.000 0.460 93 A N 0.999 123.816 122.820 -0.006 0.000 1.908 93 A HA -0.091 4.229 4.320 0.000 0.000 0.218 93 A C 2.291 179.872 177.584 -0.005 0.000 1.181 93 A CA 2.256 54.291 52.037 -0.004 0.000 0.627 93 A CB -0.716 18.282 19.000 -0.005 0.000 0.818 93 A HN 0.239 nan 8.150 nan 0.000 0.445 94 A N -0.636 122.179 122.820 -0.009 0.000 2.015 94 A HA 0.088 4.408 4.320 0.000 0.000 0.219 94 A C 1.880 179.459 177.584 -0.007 0.000 1.163 94 A CA 1.236 53.268 52.037 -0.008 0.000 0.646 94 A CB -0.436 18.558 19.000 -0.011 0.000 0.806 94 A HN 0.466 nan 8.150 nan 0.000 0.448 95 L N -1.042 120.177 121.223 -0.007 0.000 2.612 95 L HA 0.193 4.533 4.340 0.000 0.000 0.230 95 L C 1.616 178.484 176.870 -0.005 0.000 1.140 95 L CA 0.431 55.267 54.840 -0.007 0.000 0.896 95 L CB -0.260 41.795 42.059 -0.007 0.000 1.065 95 L HN 0.554 nan 8.230 nan 0.000 0.447 96 G N 1.072 109.870 108.800 -0.003 0.000 2.153 96 G HA2 -0.306 3.654 3.960 0.000 0.000 0.252 96 G HA3 -0.306 3.654 3.960 0.000 0.000 0.252 96 G C 0.286 175.186 174.900 0.000 0.000 0.994 96 G CA -0.087 45.012 45.100 -0.002 0.000 0.698 96 G HN 0.355 nan 8.290 nan 0.000 0.521 97 I N 1.232 121.803 120.570 0.001 0.000 2.347 97 I HA 0.160 4.330 4.170 0.000 0.000 0.294 97 I C 0.652 176.774 176.117 0.009 0.000 1.090 97 I CA -0.323 60.980 61.300 0.006 0.000 1.314 97 I CB 0.956 38.960 38.000 0.007 0.000 1.423 97 I HN 0.040 nan 8.210 nan 0.000 0.503 98 E N 7.764 127.970 120.200 0.010 0.000 2.105 98 E HA 0.084 4.434 4.350 0.000 0.000 0.285 98 E C -0.699 175.912 176.600 0.018 0.000 1.055 98 E CA -0.327 56.080 56.400 0.011 0.000 0.843 98 E CB 0.546 30.250 29.700 0.007 0.000 1.067 98 E HN 0.431 nan 8.360 nan 0.000 0.398 99 N N 4.073 122.786 118.700 0.022 0.000 2.448 99 N HA 0.054 4.794 4.740 0.000 0.000 0.250 99 N C 0.657 176.184 175.510 0.028 0.000 1.136 99 N CA 0.132 53.200 53.050 0.031 0.000 0.953 99 N CB 1.368 39.877 38.487 0.035 0.000 1.251 99 N HN 0.509 nan 8.380 nan 0.000 0.502 100 A N 2.495 125.329 122.820 0.023 0.000 1.859 100 A HA -0.109 4.211 4.320 0.000 0.000 0.217 100 A C 1.051 178.646 177.584 0.018 0.000 1.198 100 A CA 1.297 53.339 52.037 0.009 0.000 0.629 100 A CB -0.350 18.646 19.000 -0.005 0.000 0.830 100 A HN 0.465 nan 8.150 nan 0.000 0.446 101 T N 2.167 116.736 114.554 0.025 0.000 2.733 101 T HA 0.487 4.837 4.350 0.000 0.000 0.294 101 T C -2.646 172.095 174.700 0.069 0.000 0.956 101 T CA -0.927 61.200 62.100 0.044 0.000 0.987 101 T CB 1.216 70.093 68.868 0.015 0.000 0.920 101 T HN 0.110 nan 8.240 nan 0.000 0.470 102 P HA 0.143 nan 4.420 nan 0.000 0.265 102 P C 0.010 177.361 177.300 0.085 0.000 1.193 102 P CA -0.454 62.693 63.100 0.079 0.000 0.765 102 P CB 0.486 32.235 31.700 0.081 0.000 0.823 103 R N 0.869 121.417 120.500 0.080 0.000 2.560 103 R HA 0.780 5.120 4.340 0.000 0.000 0.270 103 R C 0.037 176.391 176.300 0.091 0.000 1.074 103 R CA -0.545 55.609 56.100 0.090 0.000 1.140 103 R CB 0.514 30.864 30.300 0.084 0.000 1.073 103 R HN 0.356 nan 8.270 nan 0.000 0.527 104 T N 0.320 114.931 114.554 0.095 0.000 2.671 104 T HA 0.357 4.707 4.350 0.000 0.000 0.300 104 T C -0.653 174.106 174.700 0.097 0.000 1.238 104 T CA -0.970 61.185 62.100 0.091 0.000 1.020 104 T CB 0.780 69.673 68.868 0.042 0.000 1.503 104 T HN 0.668 nan 8.240 nan 0.000 0.497 105 I N 0.749 121.370 120.570 0.086 0.000 2.754 105 I HA 0.368 4.538 4.170 0.000 0.000 0.285 105 I C 1.359 177.549 176.117 0.122 0.000 1.166 105 I CA -0.063 61.294 61.300 0.096 0.000 1.417 105 I CB 0.707 38.750 38.000 0.071 0.000 1.382 105 I HN 0.900 nan 8.210 nan 0.000 0.588 106 E N 4.381 124.670 120.200 0.148 0.000 2.072 106 E HA 0.163 4.513 4.350 0.000 0.000 0.190 106 E C 0.973 177.661 176.600 0.146 0.000 0.982 106 E CA 0.842 57.352 56.400 0.184 0.000 0.803 106 E CB -0.056 29.764 29.700 0.201 0.000 0.755 106 E HN 1.118 nan 8.360 nan 0.000 0.453 107 G N 0.763 109.610 108.800 0.077 0.000 2.781 107 G HA2 -0.168 3.792 3.960 0.000 0.000 0.683 107 G HA3 -0.168 3.792 3.960 0.000 0.000 0.683 107 G C -2.149 172.716 174.900 -0.059 0.000 1.390 107 G CA -0.176 44.919 45.100 -0.008 0.000 0.850 107 G HN 0.213 nan 8.290 nan 0.000 0.557 108 P HA 0.218 nan 4.420 nan 0.000 0.261 108 P C 1.050 178.126 177.300 -0.373 0.000 1.352 108 P CA 0.236 63.225 63.100 -0.186 0.000 0.891 108 P CB -0.009 31.595 31.700 -0.161 0.000 1.383 109 L N -1.402 119.546 121.223 -0.458 0.000 2.818 109 L HA 0.296 4.636 4.340 0.000 0.000 0.243 109 L C 0.713 177.355 176.870 -0.380 0.000 1.185 109 L CA -0.848 53.562 54.840 -0.717 0.000 0.988 109 L CB -0.525 40.897 42.059 -1.061 0.000 1.292 109 L HN -0.092 nan 8.230 nan 0.000 0.519 110 Y N 1.344 121.340 120.300 -0.507 0.000 2.397 110 Y HA 0.343 4.893 4.550 0.000 0.000 0.335 110 Y C -0.246 175.415 175.900 -0.400 0.000 1.213 110 Y CA -0.228 57.318 58.100 -0.924 0.000 1.391 110 Y CB 0.790 38.749 38.460 -0.835 0.000 1.293 110 Y HN -0.225 nan 8.280 nan 0.000 0.557 111 V N 5.827 125.001 119.914 -1.234 0.000 2.577 111 V HA 0.654 4.774 4.120 0.000 0.000 0.303 111 V C -0.315 175.176 176.094 -1.005 0.000 1.042 111 V CA -0.891 60.940 62.300 -0.781 0.000 0.872 111 V CB 1.192 32.704 31.823 -0.517 0.000 0.998 111 V HN 1.037 nan 8.190 nan 0.000 0.423 112 A N 2.937 125.415 122.820 -0.570 0.000 2.340 112 A HA 0.724 5.044 4.320 0.000 0.000 0.268 112 A C 1.164 178.720 177.584 -0.047 0.000 1.100 112 A CA 0.448 52.328 52.037 -0.261 0.000 0.803 112 A CB 0.515 19.512 19.000 -0.005 0.000 1.043 112 A HN 2.284 nan 8.150 nan 0.000 0.488 113 G N -0.375 108.377 108.800 -0.080 0.000 2.131 113 G HA2 0.252 4.212 3.960 0.000 0.000 0.201 113 G HA3 0.252 4.212 3.960 0.000 0.000 0.201 113 G C 0.413 174.853 174.900 -0.767 0.000 1.000 113 G CA 0.161 45.136 45.100 -0.208 0.000 0.680 113 G HN 2.011 nan 8.290 nan 0.000 0.514 114 A N 0.820 123.253 122.820 -0.646 0.000 2.386 114 A HA 0.707 5.027 4.320 0.000 0.000 0.248 114 A C -0.778 176.485 177.584 -0.536 0.000 1.082 114 A CA -0.495 51.023 52.037 -0.865 0.000 0.789 114 A CB 0.169 19.050 19.000 -0.198 0.000 1.025 114 A HN 0.333 nan 8.150 nan 0.000 0.490 115 P HA 0.063 nan 4.420 nan 0.000 0.267 115 P C -0.538 176.684 177.300 -0.131 0.000 1.200 115 P CA 0.193 63.152 63.100 -0.235 0.000 0.772 115 P CB 0.626 32.236 31.700 -0.150 0.000 0.855 116 E N 0.937 121.084 120.200 -0.089 0.000 2.256 116 E HA 0.516 4.866 4.350 0.000 0.000 0.267 116 E C -1.098 175.490 176.600 -0.021 0.000 0.892 116 E CA -0.709 55.667 56.400 -0.041 0.000 0.775 116 E CB 1.550 31.230 29.700 -0.033 0.000 1.207 116 E HN 0.555 nan 8.360 nan 0.000 0.420 117 S N 1.004 116.704 115.700 -0.001 0.000 2.588 117 S HA 0.451 4.921 4.470 0.000 0.000 0.269 117 S C -1.134 173.488 174.600 0.037 0.000 1.157 117 S CA -0.908 57.300 58.200 0.013 0.000 0.824 117 S CB 1.257 64.459 63.200 0.004 0.000 1.126 117 S HN 0.258 nan 8.310 nan 0.000 0.464 118 V N 1.997 121.942 119.914 0.052 0.000 2.439 118 V HA 0.630 4.750 4.120 0.000 0.000 0.282 118 V C 1.697 177.850 176.094 0.098 0.000 1.039 118 V CA 0.696 63.036 62.300 0.066 0.000 0.913 118 V CB 0.150 32.005 31.823 0.054 0.000 0.983 118 V HN 1.816 nan 8.190 nan 0.000 0.460 119 G N 3.910 112.778 108.800 0.114 0.000 2.587 119 G HA2 -0.339 3.621 3.960 0.000 0.000 0.246 119 G HA3 -0.339 3.621 3.960 0.000 0.000 0.246 119 G C -0.062 174.967 174.900 0.215 0.000 1.058 119 G CA 1.485 46.673 45.100 0.148 0.000 0.658 119 G HN 1.221 nan 8.290 nan 0.000 0.538 120 Y N 0.173 120.512 120.300 0.065 0.000 2.581 120 Y HA 0.648 5.198 4.550 0.000 0.000 0.337 120 Y C -0.596 175.339 175.900 0.059 0.000 1.108 120 Y CA -0.008 58.128 58.100 0.060 0.000 1.033 120 Y CB 1.403 39.876 38.460 0.022 0.000 1.318 120 Y HN 1.249 nan 8.280 nan 0.000 0.459 121 A N 4.724 126.806 122.820 -1.231 0.000 2.599 121 A HA 0.657 4.977 4.320 0.000 0.000 0.294 121 A C -1.960 175.118 177.584 -0.843 0.000 1.055 121 A CA -0.914 50.591 52.037 -0.887 0.000 0.683 121 A CB 1.544 20.360 19.000 -0.305 0.000 1.278 121 A HN 0.889 nan 8.150 nan 0.000 0.412 122 R N 2.044 122.273 120.500 -0.452 0.000 2.312 122 R HA 0.634 4.974 4.340 0.000 0.000 0.311 122 R C 0.276 176.531 176.300 -0.076 0.000 1.004 122 R CA -0.566 55.436 56.100 -0.163 0.000 0.902 122 R CB 0.674 30.969 30.300 -0.009 0.000 1.073 122 R HN 0.818 nan 8.270 nan 0.000 0.457 123 M N 1.758 121.352 119.600 -0.009 0.000 2.501 123 M HA 0.046 4.526 4.480 0.000 0.000 0.261 123 M C 0.153 176.474 176.300 0.036 0.000 1.129 123 M CA 0.374 55.691 55.300 0.029 0.000 1.126 123 M CB 0.127 32.777 32.600 0.083 0.000 1.359 123 M HN 0.603 nan 8.290 nan 0.000 0.471 124 D N 0.323 120.751 120.400 0.045 0.000 2.272 124 D HA 0.110 4.750 4.640 0.000 0.000 0.247 124 D C -0.621 175.700 176.300 0.034 0.000 0.990 124 D CA -0.354 53.670 54.000 0.039 0.000 0.931 124 D CB 1.176 42.012 40.800 0.060 0.000 1.195 124 D HN 0.078 nan 8.370 nan 0.000 0.477 125 D N -1.063 119.355 120.400 0.029 0.000 2.358 125 D HA 0.160 4.800 4.640 0.000 0.000 0.224 125 D C 1.462 177.777 176.300 0.027 0.000 1.123 125 D CA -0.009 54.006 54.000 0.026 0.000 0.833 125 D CB -0.340 40.472 40.800 0.020 0.000 0.946 125 D HN 0.758 nan 8.370 nan 0.000 0.505 126 G N 0.828 109.647 108.800 0.032 0.000 2.212 126 G HA2 -0.382 3.578 3.960 0.000 0.000 0.267 126 G HA3 -0.382 3.578 3.960 0.000 0.000 0.267 126 G C 1.095 176.013 174.900 0.029 0.000 1.002 126 G CA 0.980 46.099 45.100 0.032 0.000 0.729 126 G HN 0.676 nan 8.290 nan 0.000 0.517 127 S N -1.248 114.468 115.700 0.026 0.000 2.562 127 S HA 0.153 4.623 4.470 0.000 0.000 0.221 127 S C 0.652 175.268 174.600 0.027 0.000 0.975 127 S CA 0.694 58.907 58.200 0.023 0.000 0.918 127 S CB 0.492 63.702 63.200 0.017 0.000 0.772 127 S HN 0.415 nan 8.310 nan 0.000 0.531 128 D N 2.751 123.170 120.400 0.032 0.000 2.347 128 D HA 0.320 4.960 4.640 0.000 0.000 0.235 128 D C -1.776 174.544 176.300 0.034 0.000 1.149 128 D CA -2.123 51.897 54.000 0.033 0.000 0.850 128 D CB 1.667 42.488 40.800 0.036 0.000 1.061 128 D HN 0.008 nan 8.370 nan 0.000 0.487 129 P HA -0.072 nan 4.420 nan 0.000 0.216 129 P C 0.494 177.813 177.300 0.032 0.000 1.150 129 P CA 0.864 63.980 63.100 0.028 0.000 0.837 129 P CB 0.358 32.071 31.700 0.022 0.000 0.786 130 N N -1.060 117.657 118.700 0.029 0.000 2.235 130 N HA 0.091 4.831 4.740 0.000 0.000 0.209 130 N C 0.871 176.414 175.510 0.055 0.000 1.122 130 N CA 0.155 53.225 53.050 0.032 0.000 0.845 130 N CB 0.177 38.671 38.487 0.011 0.000 1.004 130 N HN 0.067 nan 8.380 nan 0.000 0.499 131 G N 0.243 109.081 108.800 0.063 0.000 2.380 131 G HA2 -0.002 3.958 3.960 0.000 0.000 0.242 131 G HA3 -0.002 3.958 3.960 0.000 0.000 0.242 131 G C -0.677 174.305 174.900 0.138 0.000 1.298 131 G CA 0.219 45.370 45.100 0.085 0.000 0.878 131 G HN 0.297 nan 8.290 nan 0.000 0.542 132 H N 0.679 119.770 119.070 0.035 0.000 2.511 132 H HA 0.437 4.993 4.556 0.000 0.000 0.328 132 H C 0.511 175.885 175.328 0.076 0.000 1.044 132 H CA -0.452 55.626 56.048 0.050 0.000 1.212 132 H CB 0.762 30.542 29.762 0.030 0.000 1.428 132 H HN 0.401 nan 8.280 nan 0.000 0.483 133 T N 6.169 120.567 114.554 -0.260 0.000 2.908 133 T HA 0.097 4.447 4.350 0.000 0.000 0.301 133 T C -0.050 174.585 174.700 -0.108 0.000 1.019 133 T CA 0.117 62.138 62.100 -0.131 0.000 1.152 133 T CB -0.039 68.798 68.868 -0.052 0.000 0.966 133 T HN 0.416 nan 8.240 nan 0.000 0.540 134 L N 4.674 125.907 121.223 0.018 0.000 2.409 134 L HA 0.499 4.839 4.340 0.000 0.000 0.272 134 L C -1.261 175.684 176.870 0.125 0.000 0.980 134 L CA -0.956 53.935 54.840 0.086 0.000 0.826 134 L CB 1.387 43.463 42.059 0.028 0.000 1.268 134 L HN 0.488 nan 8.230 nan 0.000 0.407 135 I N 6.208 126.906 120.570 0.213 0.000 2.330 135 I HA 0.346 4.516 4.170 0.000 0.000 0.289 135 I C -0.282 175.985 176.117 0.250 0.000 1.001 135 I CA -0.352 61.068 61.300 0.200 0.000 1.193 135 I CB 1.578 39.687 38.000 0.180 0.000 1.345 135 I HN 0.482 nan 8.210 nan 0.000 0.461 136 L N 8.600 129.952 121.223 0.215 0.000 2.333 136 L HA 0.557 4.897 4.340 0.000 0.000 0.280 136 L C -1.085 175.891 176.870 0.178 0.000 1.004 136 L CA -0.328 54.622 54.840 0.184 0.000 0.820 136 L CB 1.413 43.589 42.059 0.195 0.000 1.247 136 L HN 0.815 nan 8.230 nan 0.000 0.416 137 H N 2.369 121.420 119.070 -0.033 0.000 3.017 137 H HA 0.931 5.487 4.556 0.000 0.000 0.346 137 H C -0.731 174.304 175.328 -0.489 0.000 1.286 137 H CA -0.291 55.516 56.048 -0.402 0.000 1.120 137 H CB 1.975 31.608 29.762 -0.214 0.000 1.860 137 H HN 0.720 nan 8.280 nan 0.000 0.542 138 G N -0.555 107.768 108.800 -0.795 0.000 2.428 138 G HA2 0.474 4.434 3.960 0.000 0.000 0.304 138 G HA3 0.474 4.434 3.960 0.000 0.000 0.304 138 G C -1.566 173.214 174.900 -0.200 0.000 1.303 138 G CA -0.559 44.341 45.100 -0.332 0.000 0.825 138 G HN 0.734 nan 8.290 nan 0.000 0.484 139 T N 0.751 115.263 114.554 -0.069 0.000 2.887 139 T HA 0.608 4.958 4.350 0.000 0.000 0.288 139 T C -0.468 174.052 174.700 -0.300 0.000 1.021 139 T CA -0.424 61.537 62.100 -0.231 0.000 1.000 139 T CB 1.440 70.000 68.868 -0.512 0.000 1.034 139 T HN 0.395 nan 8.240 nan 0.000 0.467 140 I N 3.021 123.412 120.570 -0.299 0.000 2.336 140 I HA 0.440 4.610 4.170 0.000 0.000 0.292 140 I C -0.701 175.163 176.117 -0.421 0.000 0.991 140 I CA -0.830 60.327 61.300 -0.238 0.000 1.227 140 I CB 0.652 38.599 38.000 -0.090 0.000 1.366 140 I HN 0.553 nan 8.210 nan 0.000 0.466 141 F N 4.062 123.979 119.950 -0.054 0.000 2.443 141 F HA 0.302 4.829 4.527 0.000 0.000 0.335 141 F C 0.747 176.491 175.800 -0.093 0.000 1.104 141 F CA -0.902 57.066 58.000 -0.054 0.000 1.013 141 F CB 1.016 39.992 39.000 -0.041 0.000 1.136 141 F HN 0.482 nan 8.300 nan 0.000 0.470 142 D N 1.294 121.762 120.400 0.113 0.000 2.414 142 D HA 0.272 4.912 4.640 0.000 0.000 0.259 142 D C 1.103 177.526 176.300 0.206 0.000 1.269 142 D CA -0.316 53.701 54.000 0.029 0.000 1.028 142 D CB 0.266 41.152 40.800 0.143 0.000 1.093 142 D HN 0.530 nan 8.370 nan 0.000 0.545 143 A N -0.463 122.614 122.820 0.430 0.000 2.125 143 A HA -0.150 4.170 4.320 0.000 0.000 0.219 143 A C 1.319 178.980 177.584 0.129 0.000 1.156 143 A CA 1.329 53.510 52.037 0.240 0.000 0.671 143 A CB -0.530 18.576 19.000 0.176 0.000 0.794 143 A HN 0.541 nan 8.150 nan 0.000 0.459 144 D N -1.493 118.986 120.400 0.132 0.000 2.339 144 D HA 0.244 4.884 4.640 0.000 0.000 0.217 144 D C 1.284 177.614 176.300 0.051 0.000 1.050 144 D CA 1.032 55.077 54.000 0.075 0.000 0.856 144 D CB 0.239 41.083 40.800 0.073 0.000 0.922 144 D HN 0.580 nan 8.370 nan 0.000 0.518 145 G N 1.426 110.266 108.800 0.068 0.000 2.131 145 G HA2 -0.259 3.701 3.960 0.000 0.000 0.223 145 G HA3 -0.259 3.701 3.960 0.000 0.000 0.223 145 G C 0.090 175.068 174.900 0.129 0.000 0.990 145 G CA -0.266 44.824 45.100 -0.016 0.000 0.671 145 G HN 0.272 nan 8.290 nan 0.000 0.521 146 K N 0.621 121.164 120.400 0.239 0.000 2.182 146 K HA 0.509 4.829 4.320 0.000 0.000 0.262 146 K C -2.698 174.075 176.600 0.289 0.000 0.957 146 K CA -2.257 54.185 56.287 0.258 0.000 0.842 146 K CB 1.948 34.531 32.500 0.139 0.000 1.099 146 K HN -0.058 nan 8.250 nan 0.000 0.438 147 P HA -0.068 nan 4.420 nan 0.000 0.264 147 P C -0.881 176.387 177.300 -0.053 0.000 1.183 147 P CA 0.219 63.261 63.100 -0.096 0.000 0.763 147 P CB 0.446 32.097 31.700 -0.082 0.000 0.807 148 L N 6.241 127.397 121.223 -0.111 0.000 2.313 148 L HA 0.373 4.713 4.340 0.000 0.000 0.273 148 L C -2.146 174.696 176.870 -0.046 0.000 1.028 148 L CA -2.334 52.469 54.840 -0.062 0.000 0.871 148 L CB 1.696 43.696 42.059 -0.098 0.000 1.242 148 L HN 0.201 nan 8.230 nan 0.000 0.434 149 P HA 0.116 nan 4.420 nan 0.000 0.274 149 P C -0.428 176.876 177.300 0.007 0.000 1.237 149 P CA 0.114 63.213 63.100 -0.001 0.000 0.793 149 P CB 0.783 32.486 31.700 0.006 0.000 0.977 150 N N -2.731 115.980 118.700 0.018 0.000 2.909 150 N HA -0.178 4.562 4.740 0.000 0.000 0.242 150 N C 0.085 175.607 175.510 0.020 0.000 0.975 150 N CA 0.323 53.386 53.050 0.022 0.000 0.921 150 N CB -1.470 37.030 38.487 0.022 0.000 1.112 150 N HN 0.627 nan 8.380 nan 0.000 0.581 151 A N 1.255 124.082 122.820 0.012 0.000 2.371 151 A HA 0.373 4.693 4.320 0.000 0.000 0.257 151 A C 0.447 178.049 177.584 0.030 0.000 1.089 151 A CA 0.080 52.121 52.037 0.006 0.000 0.794 151 A CB 0.639 19.625 19.000 -0.023 0.000 1.029 151 A HN 0.252 nan 8.150 nan 0.000 0.488 152 K N 2.167 122.590 120.400 0.038 0.000 2.263 152 K HA 0.507 4.827 4.320 0.000 0.000 0.272 152 K C -1.465 175.186 176.600 0.084 0.000 1.033 152 K CA -0.363 55.959 56.287 0.059 0.000 0.884 152 K CB 0.857 33.391 32.500 0.057 0.000 1.107 152 K HN 0.409 nan 8.250 nan 0.000 0.460 153 V N 4.893 124.853 119.914 0.078 0.000 2.350 153 V HA 0.222 4.342 4.120 0.000 0.000 0.276 153 V C -0.423 175.752 176.094 0.135 0.000 1.028 153 V CA -0.649 61.698 62.300 0.078 0.000 0.860 153 V CB 1.158 32.926 31.823 -0.092 0.000 0.990 153 V HN 0.794 nan 8.190 nan 0.000 0.453 154 E N 5.632 125.988 120.200 0.260 0.000 2.151 154 E HA 0.628 4.978 4.350 0.000 0.000 0.275 154 E C -1.034 175.773 176.600 0.345 0.000 0.936 154 E CA -0.435 56.173 56.400 0.348 0.000 0.777 154 E CB 2.298 32.323 29.700 0.543 0.000 1.108 154 E HN 0.556 nan 8.360 nan 0.000 0.401 155 I N 3.066 123.793 120.570 0.262 0.000 2.509 155 I HA 0.552 4.722 4.170 0.000 0.000 0.293 155 I C -0.988 175.374 176.117 0.408 0.000 1.020 155 I CA -1.006 60.364 61.300 0.116 0.000 1.088 155 I CB 1.111 39.036 38.000 -0.125 0.000 1.267 155 I HN 0.602 nan 8.210 nan 0.000 0.430 156 W N 5.230 126.595 121.300 0.108 0.000 3.217 156 W HA 0.752 5.412 4.660 0.000 0.000 0.323 156 W C -1.459 175.245 176.519 0.310 0.000 1.216 156 W CA -0.671 56.776 57.345 0.170 0.000 1.194 156 W CB 0.563 30.139 29.460 0.194 0.000 1.397 156 W HN 0.690 nan 8.180 nan 0.000 0.537 157 H N 0.651 119.861 119.070 0.233 0.000 2.932 157 H HA 0.833 5.389 4.556 0.000 0.000 0.307 157 H C -1.282 173.751 175.328 -0.492 0.000 1.391 157 H CA -0.963 55.020 56.048 -0.108 0.000 1.130 157 H CB 0.709 30.357 29.762 -0.190 0.000 1.836 157 H HN 0.835 nan 8.280 nan 0.000 0.522 158 A N 0.869 123.309 122.820 -0.634 0.000 2.252 158 A HA 0.467 4.787 4.320 0.000 0.000 0.305 158 A C 0.078 177.585 177.584 -0.129 0.000 1.097 158 A CA -0.210 51.451 52.037 -0.627 0.000 0.849 158 A CB 0.063 18.712 19.000 -0.585 0.000 1.142 158 A HN 0.953 nan 8.150 nan 0.000 0.499 159 N N -1.243 117.396 118.700 -0.102 0.000 2.514 159 N HA 0.201 4.941 4.740 0.000 0.000 0.299 159 N C 0.812 176.287 175.510 -0.058 0.000 1.292 159 N CA 0.317 53.353 53.050 -0.023 0.000 0.963 159 N CB -0.772 37.715 38.487 -0.000 0.000 1.124 159 N HN 0.551 nan 8.380 nan 0.000 0.580 160 T N -3.885 110.642 114.554 -0.044 0.000 3.113 160 T HA 0.035 4.385 4.350 0.000 0.000 0.263 160 T C 0.827 175.446 174.700 -0.136 0.000 1.143 160 T CA 0.852 62.913 62.100 -0.066 0.000 1.090 160 T CB -0.314 68.536 68.868 -0.030 0.000 0.922 160 T HN 0.503 nan 8.240 nan 0.000 0.521 161 K N 0.404 120.672 120.400 -0.220 0.000 2.358 161 K HA 0.382 4.702 4.320 0.000 0.000 0.197 161 K C 1.385 177.561 176.600 -0.706 0.000 1.025 161 K CA 0.247 56.274 56.287 -0.433 0.000 1.104 161 K CB 0.384 32.607 32.500 -0.461 0.000 0.855 161 K HN 0.439 nan 8.250 nan 0.000 0.531 162 G N 1.505 110.060 108.800 -0.409 0.000 2.136 162 G HA2 -0.235 3.725 3.960 0.000 0.000 0.242 162 G HA3 -0.235 3.725 3.960 0.000 0.000 0.242 162 G C -0.257 174.612 174.900 -0.052 0.000 0.989 162 G CA -0.199 44.750 45.100 -0.252 0.000 0.682 162 G HN 0.125 nan 8.290 nan 0.000 0.522 163 F N -0.203 119.793 119.950 0.077 0.000 2.458 163 F HA 0.776 5.303 4.527 0.000 0.000 0.330 163 F C 0.393 176.263 175.800 0.116 0.000 1.082 163 F CA -2.172 55.934 58.000 0.175 0.000 0.995 163 F CB 0.915 39.986 39.000 0.119 0.000 1.170 163 F HN 0.025 nan 8.300 nan 0.000 0.478 164 Y N -0.174 120.383 120.300 0.428 0.000 2.457 164 Y HA 0.406 4.956 4.550 0.000 0.000 0.333 164 Y C 0.559 176.602 175.900 0.239 0.000 1.119 164 Y CA -1.093 57.197 58.100 0.318 0.000 1.143 164 Y CB 1.401 40.095 38.460 0.389 0.000 1.230 164 Y HN 0.587 nan 8.280 nan 0.000 0.469 165 S N 1.964 117.827 115.700 0.273 0.000 2.572 165 S HA 0.070 4.540 4.470 0.000 0.000 0.279 165 S C 0.078 174.656 174.600 -0.038 0.000 1.341 165 S CA 0.124 58.311 58.200 -0.021 0.000 1.043 165 S CB 0.110 63.218 63.200 -0.154 0.000 0.887 165 S HN 0.962 nan 8.310 nan 0.000 0.516 166 H N -0.049 118.898 119.070 -0.205 0.000 3.882 166 H HA -0.183 4.374 4.556 0.000 0.000 0.165 166 H C -0.379 174.458 175.328 -0.818 0.000 0.896 166 H CA 1.957 57.684 56.048 -0.534 0.000 1.243 166 H CB -1.635 27.709 29.762 -0.698 0.000 0.958 166 H HN 0.772 nan 8.280 nan 0.000 0.400 167 F N 0.538 120.518 119.950 0.050 0.000 2.811 167 F HA 0.212 4.739 4.527 0.000 0.000 0.342 167 F C 0.564 176.362 175.800 -0.003 0.000 1.203 167 F CA -0.664 57.362 58.000 0.043 0.000 1.173 167 F CB 0.941 39.999 39.000 0.097 0.000 1.094 167 F HN -0.142 nan 8.300 nan 0.000 0.510 168 D N 3.812 124.229 120.400 0.028 0.000 2.336 168 D HA 0.147 4.787 4.640 0.000 0.000 0.249 168 D C -1.272 174.860 176.300 -0.280 0.000 1.213 168 D CA -1.827 52.088 54.000 -0.141 0.000 0.870 168 D CB 1.577 42.342 40.800 -0.059 0.000 1.076 168 D HN 0.062 nan 8.370 nan 0.000 0.483 169 P HA -0.102 nan 4.420 nan 0.000 0.225 169 P C 0.835 177.971 177.300 -0.274 0.000 1.148 169 P CA 0.829 63.708 63.100 -0.369 0.000 0.779 169 P CB 0.079 31.503 31.700 -0.460 0.000 0.780 170 T N -3.923 110.456 114.554 -0.293 0.000 3.163 170 T HA 0.477 4.827 4.350 0.000 0.000 0.252 170 T C 0.775 175.432 174.700 -0.072 0.000 1.056 170 T CA 0.044 62.073 62.100 -0.118 0.000 0.947 170 T CB -0.614 68.247 68.868 -0.011 0.000 1.016 170 T HN 0.311 nan 8.240 nan 0.000 0.554 171 G N 1.153 109.896 108.800 -0.095 0.000 3.069 171 G HA2 -0.034 3.926 3.960 0.000 0.000 0.686 171 G HA3 -0.034 3.926 3.960 0.000 0.000 0.686 171 G C -0.850 174.004 174.900 -0.077 0.000 1.161 171 G CA -1.183 43.873 45.100 -0.073 0.000 0.804 171 G HN 0.456 nan 8.290 nan 0.000 0.608 172 E N 1.248 121.391 120.200 -0.096 0.000 2.534 172 E HA 0.127 4.477 4.350 0.000 0.000 0.264 172 E C 0.893 177.431 176.600 -0.103 0.000 0.981 172 E CA 0.555 56.877 56.400 -0.130 0.000 0.948 172 E CB 0.613 30.227 29.700 -0.144 0.000 0.934 172 E HN 0.581 nan 8.360 nan 0.000 0.459 173 Q N 1.283 121.000 119.800 -0.138 0.000 2.169 173 Q HA 0.155 4.495 4.340 0.000 0.000 0.234 173 Q C -0.278 175.634 176.000 -0.146 0.000 0.980 173 Q CA -0.700 55.040 55.803 -0.105 0.000 0.941 173 Q CB 1.099 29.782 28.738 -0.092 0.000 1.199 173 Q HN 0.470 nan 8.270 nan 0.000 0.496 174 Q N 0.314 120.058 119.800 -0.093 0.000 2.361 174 Q HA 0.199 4.539 4.340 0.000 0.000 0.276 174 Q C -0.872 175.044 176.000 -0.140 0.000 1.022 174 Q CA -0.312 55.446 55.803 -0.075 0.000 0.898 174 Q CB 0.667 29.395 28.738 -0.016 0.000 1.246 174 Q HN 0.658 nan 8.270 nan 0.000 0.410 175 A N 3.115 125.859 122.820 -0.126 0.000 2.531 175 A HA 0.103 4.423 4.320 0.000 0.000 0.236 175 A C -0.191 177.415 177.584 0.036 0.000 1.062 175 A CA 0.100 52.017 52.037 -0.200 0.000 0.760 175 A CB -0.402 18.590 19.000 -0.013 0.000 0.995 175 A HN 0.937 nan 8.150 nan 0.000 0.501 176 F N -0.914 119.186 119.950 0.251 0.000 3.069 176 F HA -0.232 4.295 4.527 0.000 0.000 0.285 176 F C 0.811 176.642 175.800 0.052 0.000 0.827 176 F CA 1.215 59.313 58.000 0.164 0.000 1.108 176 F CB -2.132 36.921 39.000 0.088 0.000 1.252 176 F HN 0.823 nan 8.300 nan 0.000 0.483 177 N N 0.829 119.579 118.700 0.084 0.000 2.454 177 N HA 0.226 4.966 4.740 0.000 0.000 0.260 177 N C 0.920 176.444 175.510 0.023 0.000 1.218 177 N CA 0.544 53.618 53.050 0.039 0.000 0.904 177 N CB 0.200 38.676 38.487 -0.018 0.000 1.065 177 N HN 0.384 nan 8.380 nan 0.000 0.462 178 M N 0.722 120.311 119.600 -0.019 0.000 2.653 178 M HA -0.266 4.214 4.480 0.000 0.000 0.203 178 M C -0.927 175.352 176.300 -0.036 0.000 0.502 178 M CA 0.987 56.187 55.300 -0.166 0.000 0.601 178 M CB -1.265 31.031 32.600 -0.507 0.000 2.228 178 M HN 0.606 nan 8.290 nan 0.000 0.711 179 R N 0.314 120.888 120.500 0.123 0.000 2.510 179 R HA 0.660 5.000 4.340 0.000 0.000 0.294 179 R C -0.518 175.884 176.300 0.169 0.000 1.056 179 R CA -0.950 55.286 56.100 0.227 0.000 0.918 179 R CB 1.816 32.306 30.300 0.316 0.000 1.187 179 R HN 0.076 nan 8.270 nan 0.000 0.437 180 R N 0.752 121.340 120.500 0.147 0.000 2.739 180 R HA 0.498 4.838 4.340 0.000 0.000 0.271 180 R C -1.040 175.318 176.300 0.096 0.000 1.010 180 R CA -0.924 55.221 56.100 0.075 0.000 0.897 180 R CB 2.468 32.792 30.300 0.040 0.000 1.236 180 R HN 0.484 nan 8.270 nan 0.000 0.466 181 S N 1.354 117.085 115.700 0.052 0.000 2.473 181 S HA 0.636 5.106 4.470 0.000 0.000 0.307 181 S C -0.157 174.476 174.600 0.054 0.000 1.094 181 S CA -0.614 57.631 58.200 0.075 0.000 1.070 181 S CB 1.075 64.308 63.200 0.055 0.000 1.019 181 S HN 0.327 nan 8.310 nan 0.000 0.480 182 I N 3.760 124.374 120.570 0.073 0.000 2.436 182 I HA 0.383 4.553 4.170 0.000 0.000 0.289 182 I C -0.865 175.303 176.117 0.084 0.000 1.010 182 I CA -0.806 60.542 61.300 0.080 0.000 1.098 182 I CB 1.487 39.562 38.000 0.124 0.000 1.266 182 I HN 0.367 nan 8.210 nan 0.000 0.434 183 I N 5.017 125.631 120.570 0.074 0.000 2.342 183 I HA 0.134 4.304 4.170 0.000 0.000 0.291 183 I C 0.981 177.147 176.117 0.082 0.000 1.010 183 I CA -0.271 61.068 61.300 0.065 0.000 1.308 183 I CB 1.055 39.084 38.000 0.047 0.000 1.400 183 I HN 0.603 nan 8.210 nan 0.000 0.488 184 T N 2.634 117.236 114.554 0.081 0.000 2.932 184 T HA 0.159 4.509 4.350 0.000 0.000 0.312 184 T C 0.162 174.897 174.700 0.059 0.000 1.071 184 T CA -0.797 61.357 62.100 0.090 0.000 1.128 184 T CB 0.671 69.579 68.868 0.067 0.000 0.984 184 T HN 0.603 nan 8.240 nan 0.000 0.549 185 D N 1.224 121.659 120.400 0.057 0.000 2.440 185 D HA 0.167 4.807 4.640 0.000 0.000 0.269 185 D C 1.024 177.335 176.300 0.018 0.000 1.249 185 D CA -0.760 53.263 54.000 0.038 0.000 1.055 185 D CB 0.174 40.997 40.800 0.039 0.000 1.104 185 D HN 0.494 nan 8.370 nan 0.000 0.561 186 E N -1.041 119.167 120.200 0.013 0.000 2.273 186 E HA -0.143 4.207 4.350 0.000 0.000 0.198 186 E C 0.451 177.050 176.600 -0.001 0.000 1.002 186 E CA 1.113 57.517 56.400 0.007 0.000 0.828 186 E CB -0.347 29.357 29.700 0.007 0.000 0.747 186 E HN 0.334 nan 8.360 nan 0.000 0.491 187 N N -0.729 117.966 118.700 -0.008 0.000 2.234 187 N HA 0.155 4.895 4.740 0.000 0.000 0.227 187 N C 0.438 175.915 175.510 -0.056 0.000 1.151 187 N CA 0.656 53.693 53.050 -0.023 0.000 0.865 187 N CB 1.277 39.752 38.487 -0.019 0.000 1.066 187 N HN 0.210 nan 8.380 nan 0.000 0.515 188 G N 1.182 109.955 108.800 -0.045 0.000 2.179 188 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 188 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 188 G C -0.082 174.782 174.900 -0.059 0.000 1.010 188 G CA 0.221 45.275 45.100 -0.076 0.000 0.736 188 G HN 0.393 nan 8.290 nan 0.000 0.513 189 Q N -1.030 118.766 119.800 -0.008 0.000 2.226 189 Q HA 0.684 5.024 4.340 0.000 0.000 0.256 189 Q C -0.256 175.824 176.000 0.133 0.000 0.962 189 Q CA -0.995 54.820 55.803 0.020 0.000 0.887 189 Q CB 1.529 30.248 28.738 -0.031 0.000 1.282 189 Q HN 0.702 nan 8.270 nan 0.000 0.449 190 Y N -1.505 118.842 120.300 0.078 0.000 2.512 190 Y HA 0.769 5.319 4.550 0.000 0.000 0.348 190 Y C -1.209 174.795 175.900 0.173 0.000 0.990 190 Y CA -1.244 56.926 58.100 0.117 0.000 1.033 190 Y CB 1.698 40.236 38.460 0.131 0.000 1.259 190 Y HN 0.580 nan 8.280 nan 0.000 0.461 191 R N 2.886 123.489 120.500 0.172 0.000 2.535 191 R HA 0.723 5.063 4.340 0.000 0.000 0.274 191 R C -2.171 174.271 176.300 0.236 0.000 1.090 191 R CA -0.827 55.365 56.100 0.154 0.000 0.930 191 R CB 2.265 32.656 30.300 0.152 0.000 1.223 191 R HN 1.017 nan 8.270 nan 0.000 0.441 192 V N 0.602 120.644 119.914 0.214 0.000 2.962 192 V HA 0.700 4.820 4.120 0.000 0.000 0.313 192 V C -1.022 175.152 176.094 0.135 0.000 1.099 192 V CA -1.154 61.205 62.300 0.098 0.000 0.971 192 V CB 1.907 33.796 31.823 0.109 0.000 1.028 192 V HN 0.875 nan 8.190 nan 0.000 0.430 193 R N 1.638 122.184 120.500 0.077 0.000 2.387 193 R HA 0.782 5.122 4.340 0.000 0.000 0.314 193 R C -0.466 175.880 176.300 0.076 0.000 0.958 193 R CA 0.318 56.483 56.100 0.107 0.000 0.846 193 R CB 1.783 32.175 30.300 0.154 0.000 1.147 193 R HN 1.161 nan 8.270 nan 0.000 0.447 194 T N 3.373 117.980 114.554 0.090 0.000 2.606 194 T HA 0.513 4.863 4.350 0.000 0.000 0.280 194 T C -1.167 173.588 174.700 0.091 0.000 1.074 194 T CA -0.566 61.608 62.100 0.124 0.000 1.140 194 T CB 0.581 69.595 68.868 0.242 0.000 1.631 194 T HN 0.596 nan 8.240 nan 0.000 0.464 195 I N -0.213 120.426 120.570 0.116 0.000 2.892 195 I HA 0.630 4.800 4.170 0.000 0.000 0.306 195 I C -0.912 175.196 176.117 -0.015 0.000 1.078 195 I CA -1.396 59.943 61.300 0.065 0.000 1.032 195 I CB 1.745 39.802 38.000 0.096 0.000 1.229 195 I HN 0.504 nan 8.210 nan 0.000 0.435 196 L N 4.883 126.109 121.223 0.004 0.000 2.410 196 L HA 0.326 4.666 4.340 0.000 0.000 0.273 196 L C -1.909 174.925 176.870 -0.059 0.000 1.144 196 L CA -1.328 53.486 54.840 -0.043 0.000 0.863 196 L CB 0.637 42.724 42.059 0.047 0.000 1.140 196 L HN 0.491 nan 8.230 nan 0.000 0.463 197 P HA 0.257 nan 4.420 nan 0.000 0.276 197 P C -1.190 176.060 177.300 -0.083 0.000 1.252 197 P CA -0.539 62.503 63.100 -0.096 0.000 0.802 197 P CB 1.554 33.152 31.700 -0.170 0.000 1.035 198 A N 1.080 123.854 122.820 -0.076 0.000 2.311 198 A HA 0.683 5.003 4.320 0.000 0.000 0.334 198 A C 0.629 178.195 177.584 -0.030 0.000 1.139 198 A CA -0.430 51.574 52.037 -0.056 0.000 0.830 198 A CB 0.432 19.386 19.000 -0.078 0.000 1.234 198 A HN 0.599 nan 8.150 nan 0.000 0.483 199 G N -0.912 107.902 108.800 0.024 0.000 2.690 199 G HA2 0.353 4.313 3.960 0.000 0.000 0.239 199 G HA3 0.353 4.313 3.960 0.000 0.000 0.239 199 G C -0.455 174.521 174.900 0.127 0.000 1.233 199 G CA 0.130 45.296 45.100 0.110 0.000 0.847 199 G HN 0.869 nan 8.290 nan 0.000 0.588 200 Y N -0.005 120.366 120.300 0.119 0.000 2.420 200 Y HA 0.612 5.162 4.550 0.000 0.000 0.334 200 Y C 0.333 176.276 175.900 0.072 0.000 1.094 200 Y CA -0.484 57.705 58.100 0.148 0.000 1.126 200 Y CB 1.838 40.507 38.460 0.349 0.000 1.217 200 Y HN 0.686 nan 8.280 nan 0.000 0.462 201 G N 3.351 111.813 108.800 -0.563 0.000 2.591 201 G HA2 0.461 4.421 3.960 0.000 0.000 0.306 201 G HA3 0.461 4.421 3.960 0.000 0.000 0.306 201 G C -1.410 173.130 174.900 -0.601 0.000 1.334 201 G CA -0.697 44.158 45.100 -0.408 0.000 0.981 201 G HN 0.924 nan 8.290 nan 0.000 0.491 202 C N 1.606 120.694 119.300 -0.353 0.000 2.676 202 C HA 0.236 4.696 4.460 0.000 0.000 0.416 202 C C -1.658 173.241 174.990 -0.152 0.000 1.299 202 C CA -0.497 58.400 59.018 -0.202 0.000 2.048 202 C CB 0.504 28.099 27.740 -0.243 0.000 2.713 202 C HN 0.498 nan 8.230 nan 0.000 0.624 203 P HA 0.035 nan 4.420 nan 0.000 0.258 203 P C -1.504 175.775 177.300 -0.034 0.000 1.187 203 P CA -0.361 62.723 63.100 -0.026 0.000 0.767 203 P CB 0.148 31.855 31.700 0.011 0.000 0.770 204 P HA -0.200 nan 4.420 nan 0.000 0.216 204 P C 0.551 177.845 177.300 -0.011 0.000 1.150 204 P CA 1.771 64.853 63.100 -0.030 0.000 0.843 204 P CB 0.259 31.945 31.700 -0.024 0.000 0.787 205 E N -0.393 119.805 120.200 -0.003 0.000 2.474 205 E HA 0.210 4.560 4.350 0.000 0.000 0.195 205 E C 1.255 177.862 176.600 0.011 0.000 1.039 205 E CA -0.403 56.001 56.400 0.007 0.000 0.881 205 E CB 0.052 29.755 29.700 0.006 0.000 0.970 205 E HN 0.214 nan 8.360 nan 0.000 0.486 206 G N 2.311 111.116 108.800 0.009 0.000 2.572 206 G HA2 0.060 4.020 3.960 0.000 0.000 0.261 206 G HA3 0.060 4.020 3.960 0.000 0.000 0.261 206 G C -1.449 173.471 174.900 0.033 0.000 1.197 206 G CA -1.012 44.096 45.100 0.013 0.000 0.870 206 G HN -0.110 nan 8.290 nan 0.000 0.548 207 P HA -0.113 nan 4.420 nan 0.000 0.218 207 P C 1.661 179.086 177.300 0.208 0.000 1.148 207 P CA 1.385 64.522 63.100 0.061 0.000 0.822 207 P CB 0.118 31.683 31.700 -0.226 0.000 0.784 208 T N 0.076 114.710 114.554 0.133 0.000 2.737 208 T HA -0.169 4.181 4.350 0.000 0.000 0.265 208 T C 2.040 176.795 174.700 0.092 0.000 1.038 208 T CA 1.665 63.859 62.100 0.158 0.000 1.144 208 T CB -0.674 68.269 68.868 0.125 0.000 0.866 208 T HN 0.121 nan 8.240 nan 0.000 0.434 209 Q N 0.810 120.626 119.800 0.027 0.000 2.119 209 Q HA -0.089 4.251 4.340 0.000 0.000 0.201 209 Q C 2.401 178.417 176.000 0.027 0.000 0.972 209 Q CA 1.386 57.179 55.803 -0.017 0.000 0.847 209 Q CB -0.318 28.394 28.738 -0.044 0.000 0.903 209 Q HN 0.373 nan 8.270 nan 0.000 0.433 210 Q N -0.027 119.817 119.800 0.073 0.000 2.061 210 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 210 Q C 2.162 178.203 176.000 0.067 0.000 0.984 210 Q CA 1.321 57.175 55.803 0.086 0.000 0.846 210 Q CB -0.556 28.269 28.738 0.144 0.000 0.902 210 Q HN 0.448 nan 8.270 nan 0.000 0.421 211 L N 0.194 121.473 121.223 0.093 0.000 2.027 211 L HA -0.150 4.190 4.340 0.000 0.000 0.206 211 L C 2.342 179.209 176.870 -0.005 0.000 1.074 211 L CA 0.807 55.632 54.840 -0.025 0.000 0.745 211 L CB -0.256 41.766 42.059 -0.061 0.000 0.898 211 L HN 0.216 nan 8.230 nan 0.000 0.433 212 L N -0.102 121.136 121.223 0.025 0.000 2.127 212 L HA -0.278 4.062 4.340 0.000 0.000 0.211 212 L C 2.289 179.160 176.870 0.001 0.000 1.089 212 L CA 1.049 55.896 54.840 0.012 0.000 0.757 212 L CB -0.745 41.306 42.059 -0.013 0.000 0.899 212 L HN 0.391 nan 8.230 nan 0.000 0.434 213 N N -0.368 118.333 118.700 0.003 0.000 2.120 213 N HA -0.182 4.558 4.740 0.000 0.000 0.188 213 N C 1.843 177.354 175.510 0.003 0.000 1.024 213 N CA 1.039 54.093 53.050 0.006 0.000 0.852 213 N CB -0.237 38.256 38.487 0.010 0.000 1.003 213 N HN 0.346 nan 8.380 nan 0.000 0.424 214 Q N 0.232 120.027 119.800 -0.007 0.000 2.364 214 Q HA 0.028 4.368 4.340 0.000 0.000 0.209 214 Q C 1.578 177.570 176.000 -0.014 0.000 0.977 214 Q CA 0.583 56.376 55.803 -0.016 0.000 0.885 214 Q CB -0.022 28.692 28.738 -0.041 0.000 0.941 214 Q HN 0.482 nan 8.270 nan 0.000 0.464 215 L N -1.005 120.214 121.223 -0.007 0.000 2.607 215 L HA 0.234 4.574 4.340 0.000 0.000 0.228 215 L C 0.960 177.836 176.870 0.011 0.000 1.123 215 L CA 0.258 55.098 54.840 0.000 0.000 0.890 215 L CB -0.067 41.997 42.059 0.007 0.000 1.103 215 L HN 0.216 nan 8.230 nan 0.000 0.468 216 G N 1.378 110.186 108.800 0.013 0.000 2.198 216 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 216 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 216 G C 0.203 175.122 174.900 0.032 0.000 1.025 216 G CA 0.111 45.226 45.100 0.024 0.000 0.769 216 G HN 0.414 nan 8.290 nan 0.000 0.507 217 R N -0.611 119.898 120.500 0.014 0.000 2.787 217 R HA 0.623 4.963 4.340 0.000 0.000 0.271 217 R C 0.503 176.786 176.300 -0.028 0.000 0.993 217 R CA -0.650 55.437 56.100 -0.022 0.000 0.993 217 R CB 0.935 31.207 30.300 -0.047 0.000 1.155 217 R HN 0.641 nan 8.270 nan 0.000 0.486 218 H N -1.807 117.271 119.070 0.013 0.000 2.499 218 H HA 0.485 5.041 4.556 0.000 0.000 0.352 218 H C 0.470 175.713 175.328 -0.143 0.000 1.237 218 H CA -0.948 55.068 56.048 -0.054 0.000 1.343 218 H CB 1.032 30.774 29.762 -0.034 0.000 1.578 218 H HN 0.722 nan 8.280 nan 0.000 0.577 219 G N 1.064 109.810 108.800 -0.091 0.000 4.433 219 G HA2 0.124 4.084 3.960 0.000 0.000 0.304 219 G HA3 0.124 4.084 3.960 0.000 0.000 0.304 219 G C -0.678 173.949 174.900 -0.454 0.000 1.254 219 G CA -0.599 44.181 45.100 -0.534 0.000 0.999 219 G HN 0.604 nan 8.290 nan 0.000 0.576 220 N N 0.926 119.651 118.700 0.041 0.000 2.456 220 N HA 0.492 5.232 4.740 0.000 0.000 0.296 220 N C -0.341 175.245 175.510 0.128 0.000 1.102 220 N CA -0.323 52.634 53.050 -0.156 0.000 0.924 220 N CB 1.850 39.768 38.487 -0.948 0.000 1.186 220 N HN 0.147 nan 8.380 nan 0.000 0.492 221 R N 1.129 121.731 120.500 0.170 0.000 2.670 221 R HA 0.484 4.824 4.340 0.000 0.000 0.289 221 R C -2.387 174.023 176.300 0.183 0.000 0.965 221 R CA -1.556 54.675 56.100 0.218 0.000 0.899 221 R CB 2.304 32.786 30.300 0.302 0.000 1.173 221 R HN 0.403 nan 8.270 nan 0.000 0.456 222 P HA 0.044 nan 4.420 nan 0.000 0.272 222 P C -0.641 176.795 177.300 0.228 0.000 1.240 222 P CA -0.295 62.916 63.100 0.184 0.000 0.791 222 P CB 0.600 32.351 31.700 0.085 0.000 0.978 223 A N 2.382 125.277 122.820 0.124 0.000 2.520 223 A HA 0.317 4.637 4.320 0.000 0.000 0.245 223 A C 0.593 178.194 177.584 0.029 0.000 1.072 223 A CA 0.329 52.390 52.037 0.040 0.000 0.761 223 A CB -0.712 18.272 19.000 -0.027 0.000 1.004 223 A HN 0.839 nan 8.150 nan 0.000 0.499 224 H N -0.189 118.819 119.070 -0.104 0.000 3.017 224 H HA 0.690 5.246 4.556 0.000 0.000 0.346 224 H C -1.867 173.324 175.328 -0.229 0.000 1.286 224 H CA -1.241 54.692 56.048 -0.192 0.000 1.120 224 H CB 1.041 30.652 29.762 -0.250 0.000 1.860 224 H HN 0.443 nan 8.280 nan 0.000 0.542 225 I N 2.215 122.628 120.570 -0.262 0.000 2.466 225 I HA 0.202 4.372 4.170 0.000 0.000 0.289 225 I C -0.179 175.724 176.117 -0.357 0.000 1.026 225 I CA -0.659 60.465 61.300 -0.293 0.000 1.078 225 I CB 1.890 39.751 38.000 -0.232 0.000 1.249 225 I HN 0.437 nan 8.210 nan 0.000 0.429 226 H N 5.310 124.078 119.070 -0.503 0.000 2.511 226 H HA 0.411 4.967 4.556 0.000 0.000 0.346 226 H C -1.363 173.512 175.328 -0.755 0.000 1.128 226 H CA 0.128 55.659 56.048 -0.863 0.000 1.342 226 H CB 1.509 29.927 29.762 -2.240 0.000 1.470 226 H HN 0.385 nan 8.280 nan 0.000 0.546 227 Y N 0.913 120.992 120.300 -0.368 0.000 2.492 227 Y HA 0.274 4.824 4.550 0.000 0.000 0.346 227 Y C -0.790 175.188 175.900 0.131 0.000 0.997 227 Y CA -0.746 57.327 58.100 -0.046 0.000 1.025 227 Y CB 1.536 40.021 38.460 0.041 0.000 1.263 227 Y HN 0.397 nan 8.280 nan 0.000 0.454 228 F N 2.076 122.285 119.950 0.432 0.000 2.529 228 F HA 0.709 5.236 4.527 0.000 0.000 0.320 228 F C -0.886 175.040 175.800 0.210 0.000 1.118 228 F CA -1.655 56.520 58.000 0.291 0.000 0.915 228 F CB 1.858 40.992 39.000 0.224 0.000 1.161 228 F HN 0.083 nan 8.300 nan 0.000 0.445 229 V N 3.051 123.166 119.914 0.335 0.000 2.525 229 V HA 0.665 4.785 4.120 0.000 0.000 0.299 229 V C -0.716 175.436 176.094 0.097 0.000 1.034 229 V CA -0.759 61.648 62.300 0.177 0.000 0.863 229 V CB 1.857 33.747 31.823 0.112 0.000 0.999 229 V HN 0.770 nan 8.190 nan 0.000 0.423 230 S N 3.007 118.742 115.700 0.059 0.000 2.570 230 S HA 1.013 5.484 4.470 0.000 0.000 0.286 230 S C -0.608 174.005 174.600 0.023 0.000 1.099 230 S CA -0.309 57.906 58.200 0.025 0.000 0.913 230 S CB 2.549 65.742 63.200 -0.013 0.000 1.085 230 S HN 1.792 nan 8.310 nan 0.000 0.480 231 A N 1.132 123.974 122.820 0.038 0.000 2.599 231 A HA 0.615 4.935 4.320 0.000 0.000 0.294 231 A C -1.481 176.172 177.584 0.116 0.000 1.055 231 A CA -0.897 51.169 52.037 0.048 0.000 0.683 231 A CB 0.676 19.665 19.000 -0.018 0.000 1.278 231 A HN 0.786 nan 8.150 nan 0.000 0.412 232 D N 0.487 120.950 120.400 0.105 0.000 2.449 232 D HA 0.367 5.007 4.640 0.000 0.000 0.236 232 D C 1.459 177.861 176.300 0.171 0.000 1.149 232 D CA 2.144 56.206 54.000 0.103 0.000 0.878 232 D CB 0.747 41.587 40.800 0.067 0.000 1.198 232 D HN 1.654 nan 8.370 nan 0.000 0.446 233 G N 1.334 110.172 108.800 0.062 0.000 2.189 233 G HA2 -0.261 3.699 3.960 0.000 0.000 0.267 233 G HA3 -0.261 3.699 3.960 0.000 0.000 0.267 233 G C 0.137 174.896 174.900 -0.234 0.000 0.975 233 G CA 0.776 45.838 45.100 -0.064 0.000 0.644 233 G HN 0.675 nan 8.290 nan 0.000 0.537 234 H N -0.787 118.288 119.070 0.009 0.000 2.834 234 H HA 0.732 5.288 4.556 0.000 0.000 0.369 234 H C 0.600 175.931 175.328 0.004 0.000 1.174 234 H CA -0.891 55.164 56.048 0.011 0.000 1.165 234 H CB 0.859 30.633 29.762 0.021 0.000 1.820 234 H HN 0.266 nan 8.280 nan 0.000 0.558 235 R N 0.836 121.414 120.500 0.130 0.000 2.582 235 R HA 0.192 4.532 4.340 0.000 0.000 0.271 235 R C -0.101 176.239 176.300 0.068 0.000 1.078 235 R CA -0.655 55.485 56.100 0.066 0.000 1.127 235 R CB 0.868 31.197 30.300 0.047 0.000 1.038 235 R HN 0.445 nan 8.270 nan 0.000 0.500 236 K N 2.592 123.006 120.400 0.022 0.000 2.339 236 K HA 0.130 4.450 4.320 0.000 0.000 0.286 236 K C -0.536 176.094 176.600 0.050 0.000 1.050 236 K CA -0.179 56.109 56.287 0.002 0.000 0.956 236 K CB 0.528 32.969 32.500 -0.098 0.000 0.990 236 K HN 0.412 nan 8.250 nan 0.000 0.475 237 L N 4.201 125.484 121.223 0.101 0.000 2.289 237 L HA 0.306 4.646 4.340 0.000 0.000 0.285 237 L C -0.822 176.210 176.870 0.270 0.000 1.049 237 L CA -0.215 54.714 54.840 0.149 0.000 0.804 237 L CB 1.651 43.785 42.059 0.125 0.000 1.195 237 L HN 0.717 nan 8.230 nan 0.000 0.428 238 T N 3.119 117.836 114.554 0.272 0.000 2.786 238 T HA 0.533 4.883 4.350 0.000 0.000 0.283 238 T C -0.311 174.521 174.700 0.220 0.000 0.992 238 T CA -0.240 62.081 62.100 0.369 0.000 0.954 238 T CB 1.691 70.795 68.868 0.394 0.000 0.934 238 T HN 0.755 nan 8.240 nan 0.000 0.440 239 T N 1.961 116.627 114.554 0.187 0.000 2.653 239 T HA 0.660 5.010 4.350 0.000 0.000 0.306 239 T C -2.154 172.580 174.700 0.056 0.000 1.426 239 T CA -0.630 61.535 62.100 0.108 0.000 1.008 239 T CB 1.692 70.624 68.868 0.107 0.000 1.692 239 T HN 0.813 nan 8.240 nan 0.000 0.483 240 Q N 0.650 120.436 119.800 -0.024 0.000 2.633 240 Q HA 0.696 5.036 4.340 0.000 0.000 0.289 240 Q C -1.641 174.240 176.000 -0.199 0.000 0.940 240 Q CA -1.075 54.671 55.803 -0.095 0.000 0.785 240 Q CB 1.473 30.047 28.738 -0.273 0.000 1.467 240 Q HN 0.860 nan 8.270 nan 0.000 0.401 241 I N -0.808 119.627 120.570 -0.224 0.000 2.646 241 I HA 0.611 4.781 4.170 0.000 0.000 0.299 241 I C -1.083 174.909 176.117 -0.210 0.000 1.036 241 I CA -1.067 60.014 61.300 -0.365 0.000 1.074 241 I CB 2.203 39.836 38.000 -0.612 0.000 1.258 241 I HN 0.509 nan 8.210 nan 0.000 0.430 242 N N 3.632 122.213 118.700 -0.199 0.000 2.430 242 N HA 0.360 5.100 4.740 0.000 0.000 0.292 242 N C -0.748 174.688 175.510 -0.124 0.000 1.051 242 N CA -0.496 52.472 53.050 -0.137 0.000 0.917 242 N CB 2.863 41.248 38.487 -0.170 0.000 1.164 242 N HN 0.414 nan 8.380 nan 0.000 0.484 243 V N 2.012 121.872 119.914 -0.090 0.000 2.470 243 V HA 0.141 4.262 4.120 0.000 0.000 0.276 243 V C 0.929 176.983 176.094 -0.067 0.000 1.040 243 V CA -0.695 61.561 62.300 -0.074 0.000 1.008 243 V CB 0.367 32.154 31.823 -0.061 0.000 0.990 243 V HN 0.718 nan 8.190 nan 0.000 0.477 244 A N 4.443 127.231 122.820 -0.054 0.000 2.531 244 A HA 0.507 4.827 4.320 0.000 0.000 0.236 244 A C 1.566 179.134 177.584 -0.027 0.000 1.062 244 A CA 0.637 52.652 52.037 -0.035 0.000 0.760 244 A CB -0.236 18.759 19.000 -0.008 0.000 0.995 244 A HN 2.085 nan 8.150 nan 0.000 0.501 245 G N 0.776 109.567 108.800 -0.014 0.000 2.213 245 G HA2 -0.217 3.743 3.960 0.000 0.000 0.236 245 G HA3 -0.217 3.743 3.960 0.000 0.000 0.236 245 G C 0.215 175.096 174.900 -0.031 0.000 0.991 245 G CA 0.380 45.471 45.100 -0.014 0.000 0.629 245 G HN 1.067 nan 8.290 nan 0.000 0.517 246 D N 1.443 121.818 120.400 -0.041 0.000 2.443 246 D HA 0.247 4.887 4.640 0.000 0.000 0.239 246 D C -0.526 175.729 176.300 -0.075 0.000 1.136 246 D CA -0.869 53.108 54.000 -0.038 0.000 0.879 246 D CB 1.267 42.061 40.800 -0.009 0.000 1.195 246 D HN 0.126 nan 8.370 nan 0.000 0.443 247 P HA -0.102 nan 4.420 nan 0.000 0.219 247 P C 0.092 177.086 177.300 -0.510 0.000 1.146 247 P CA 1.119 64.008 63.100 -0.352 0.000 0.808 247 P CB 0.040 31.434 31.700 -0.510 0.000 0.779 248 Y N -2.309 117.966 120.300 -0.042 0.000 2.555 248 Y HA 0.147 4.697 4.550 0.000 0.000 0.259 248 Y C 2.014 177.871 175.900 -0.070 0.000 1.179 248 Y CA 0.209 58.288 58.100 -0.035 0.000 1.230 248 Y CB -1.020 37.421 38.460 -0.032 0.000 1.146 248 Y HN -0.155 nan 8.280 nan 0.000 0.526 249 T N -0.568 113.945 114.554 -0.068 0.000 2.653 249 T HA -0.274 4.076 4.350 0.000 0.000 0.268 249 T C 0.621 175.028 174.700 -0.488 0.000 1.035 249 T CA 1.993 63.891 62.100 -0.336 0.000 1.154 249 T CB -0.413 68.134 68.868 -0.535 0.000 0.862 249 T HN 0.373 nan 8.240 nan 0.000 0.441 250 Y N 0.422 120.744 120.300 0.036 0.000 2.708 250 Y HA 0.427 4.977 4.550 0.000 0.000 0.287 250 Y C 0.445 176.393 175.900 0.080 0.000 1.145 250 Y CA -0.836 57.289 58.100 0.041 0.000 1.249 250 Y CB 0.393 38.867 38.460 0.023 0.000 1.152 250 Y HN 0.073 nan 8.280 nan 0.000 0.532 251 D N 0.036 120.552 120.400 0.192 0.000 3.216 251 D HA 0.023 4.663 4.640 0.000 0.000 0.348 251 D C -1.227 175.260 176.300 0.312 0.000 1.407 251 D CA -0.197 53.967 54.000 0.273 0.000 0.744 251 D CB -0.028 40.975 40.800 0.339 0.000 1.264 251 D HN 0.055 nan 8.370 nan 0.000 0.543 252 D N 0.024 120.476 120.400 0.088 0.000 2.351 252 D HA 0.006 4.646 4.640 0.000 0.000 0.251 252 D C 1.334 177.470 176.300 -0.273 0.000 1.137 252 D CA -0.449 53.539 54.000 -0.020 0.000 0.879 252 D CB 0.394 41.108 40.800 -0.143 0.000 1.181 252 D HN 0.250 nan 8.370 nan 0.000 0.448 253 F N 2.985 122.764 119.950 -0.285 0.000 2.451 253 F HA 0.122 4.649 4.527 0.000 0.000 0.299 253 F C 1.360 176.784 175.800 -0.626 0.000 1.101 253 F CA 0.772 58.455 58.000 -0.529 0.000 1.436 253 F CB -0.151 38.663 39.000 -0.309 0.000 1.074 253 F HN 0.292 nan 8.300 nan 0.000 0.553 254 A N -1.151 120.939 122.820 -1.217 0.000 2.308 254 A HA 0.211 4.531 4.320 0.000 0.000 0.217 254 A C 0.115 177.454 177.584 -0.407 0.000 1.216 254 A CA -0.270 51.207 52.037 -0.934 0.000 0.864 254 A CB -1.304 17.171 19.000 -0.876 0.000 0.902 254 A HN 0.513 nan 8.150 nan 0.000 0.499 255 Y N -2.625 117.503 120.300 -0.286 0.000 3.225 255 Y HA -0.344 4.206 4.550 0.000 0.000 0.211 255 Y C 1.513 177.174 175.900 -0.399 0.000 1.223 255 Y CA 0.338 58.256 58.100 -0.303 0.000 1.284 255 Y CB -2.188 36.087 38.460 -0.308 0.000 1.367 255 Y HN 0.411 nan 8.280 nan 0.000 0.566 256 A N -1.129 121.570 122.820 -0.203 0.000 2.220 256 A HA 0.160 4.480 4.320 0.000 0.000 0.211 256 A C 1.281 178.780 177.584 -0.143 0.000 1.176 256 A CA 0.552 52.493 52.037 -0.161 0.000 0.834 256 A CB -0.146 18.748 19.000 -0.178 0.000 0.868 256 A HN 0.493 nan 8.150 nan 0.000 0.488 257 T N -0.431 114.030 114.554 -0.155 0.000 2.919 257 T HA 0.539 4.889 4.350 0.000 0.000 0.302 257 T C -0.070 174.593 174.700 -0.061 0.000 1.031 257 T CA -0.271 61.749 62.100 -0.133 0.000 1.127 257 T CB 0.889 69.642 68.868 -0.193 0.000 0.952 257 T HN 0.375 nan 8.240 nan 0.000 0.540 258 R N 1.541 122.023 120.500 -0.030 0.000 2.771 258 R HA 0.322 4.662 4.340 0.000 0.000 0.274 258 R C -0.585 175.748 176.300 0.055 0.000 0.987 258 R CA -0.926 55.195 56.100 0.035 0.000 0.908 258 R CB 2.137 32.467 30.300 0.050 0.000 1.213 258 R HN 0.738 nan 8.270 nan 0.000 0.468 259 E N 0.158 120.413 120.200 0.092 0.000 2.414 259 E HA 0.144 4.494 4.350 0.000 0.000 0.263 259 E C 0.712 177.362 176.600 0.084 0.000 1.000 259 E CA 1.080 57.541 56.400 0.102 0.000 0.914 259 E CB 0.574 30.330 29.700 0.094 0.000 0.948 259 E HN 0.882 nan 8.360 nan 0.000 0.444 260 G N 2.684 111.537 108.800 0.088 0.000 2.213 260 G HA2 -0.270 3.690 3.960 0.000 0.000 0.236 260 G HA3 -0.270 3.690 3.960 0.000 0.000 0.236 260 G C 0.609 175.589 174.900 0.133 0.000 0.991 260 G CA 0.003 45.170 45.100 0.111 0.000 0.629 260 G HN 0.498 nan 8.290 nan 0.000 0.517 261 L N 0.824 122.073 121.223 0.044 0.000 2.808 261 L HA 0.367 4.707 4.340 0.000 0.000 0.246 261 L C 0.469 177.244 176.870 -0.160 0.000 1.153 261 L CA -0.131 54.661 54.840 -0.079 0.000 0.956 261 L CB 1.091 43.095 42.059 -0.091 0.000 1.270 261 L HN 0.079 nan 8.230 nan 0.000 0.528 262 V N 1.298 121.169 119.914 -0.072 0.000 2.364 262 V HA 0.307 4.428 4.120 0.000 0.000 0.272 262 V C 0.091 176.156 176.094 -0.049 0.000 1.036 262 V CA -0.398 61.851 62.300 -0.085 0.000 0.880 262 V CB 1.916 33.714 31.823 -0.041 0.000 0.991 262 V HN -0.129 nan 8.190 nan 0.000 0.460 263 V N 4.037 123.903 119.914 -0.080 0.000 2.604 263 V HA 0.438 4.559 4.120 0.000 0.000 0.305 263 V C -0.402 175.680 176.094 -0.019 0.000 1.043 263 V CA -0.947 61.334 62.300 -0.032 0.000 0.888 263 V CB 2.184 33.968 31.823 -0.066 0.000 0.995 263 V HN 0.783 nan 8.190 nan 0.000 0.429 264 D N 3.275 123.680 120.400 0.007 0.000 2.308 264 D HA 0.435 5.075 4.640 0.000 0.000 0.251 264 D C 0.111 176.412 176.300 0.002 0.000 1.127 264 D CA 0.081 54.081 54.000 0.001 0.000 0.876 264 D CB 1.981 42.785 40.800 0.006 0.000 1.176 264 D HN 0.704 nan 8.370 nan 0.000 0.446 265 A N 2.814 125.629 122.820 -0.007 0.000 2.294 265 A HA 0.370 4.690 4.320 0.000 0.000 0.316 265 A C 0.072 177.641 177.584 -0.025 0.000 1.359 265 A CA -0.695 51.344 52.037 0.004 0.000 0.956 265 A CB 0.324 19.329 19.000 0.010 0.000 1.155 265 A HN 0.373 nan 8.150 nan 0.000 0.544 266 V N 3.799 123.690 119.914 -0.038 0.000 2.508 266 V HA 0.114 4.234 4.120 0.000 0.000 0.281 266 V C 0.274 176.188 176.094 -0.300 0.000 1.041 266 V CA -0.198 62.009 62.300 -0.155 0.000 1.016 266 V CB 0.890 32.624 31.823 -0.147 0.000 0.984 266 V HN 0.808 nan 8.190 nan 0.000 0.478 267 E N 4.247 124.245 120.200 -0.337 0.000 2.200 267 E HA 0.356 4.706 4.350 0.000 0.000 0.283 267 E C -0.612 175.633 176.600 -0.592 0.000 1.015 267 E CA -0.368 55.828 56.400 -0.340 0.000 0.819 267 E CB 0.987 30.591 29.700 -0.160 0.000 1.081 267 E HN 0.589 nan 8.360 nan 0.000 0.397 268 H N 1.373 120.189 119.070 -0.423 0.000 2.466 268 H HA 0.242 4.798 4.556 0.000 0.000 0.338 268 H C 0.690 175.860 175.328 -0.264 0.000 1.091 268 H CA -0.174 55.615 56.048 -0.432 0.000 1.207 268 H CB 1.570 30.825 29.762 -0.845 0.000 1.466 268 H HN 0.510 nan 8.280 nan 0.000 0.493 269 T N -1.633 112.914 114.554 -0.011 0.000 2.969 269 T HA -0.000 4.350 4.350 0.000 0.000 0.258 269 T C 0.366 175.103 174.700 0.062 0.000 0.962 269 T CA -0.452 61.666 62.100 0.031 0.000 0.903 269 T CB -0.063 68.810 68.868 0.009 0.000 1.177 269 T HN 0.574 nan 8.240 nan 0.000 0.511 270 D N 2.380 122.822 120.400 0.071 0.000 2.389 270 D HA 0.260 4.900 4.640 0.000 0.000 0.247 270 D C -1.710 174.643 176.300 0.088 0.000 1.128 270 D CA -1.619 52.423 54.000 0.071 0.000 0.884 270 D CB 1.076 41.916 40.800 0.067 0.000 1.194 270 D HN -0.080 nan 8.370 nan 0.000 0.441 271 P HA -0.220 nan 4.420 nan 0.000 0.217 271 P C 1.066 178.403 177.300 0.062 0.000 1.148 271 P CA 1.054 64.192 63.100 0.064 0.000 0.834 271 P CB 0.150 31.876 31.700 0.044 0.000 0.783 272 E N -0.738 119.495 120.200 0.055 0.000 2.072 272 E HA -0.120 4.230 4.350 0.000 0.000 0.191 272 E C 2.094 178.725 176.600 0.051 0.000 0.985 272 E CA 1.426 57.851 56.400 0.042 0.000 0.801 272 E CB -0.907 28.812 29.700 0.033 0.000 0.750 272 E HN 0.157 nan 8.360 nan 0.000 0.452 273 A N 1.428 124.299 122.820 0.086 0.000 1.858 273 A HA -0.152 4.168 4.320 0.000 0.000 0.216 273 A C 2.369 180.073 177.584 0.200 0.000 1.190 273 A CA 1.208 53.315 52.037 0.117 0.000 0.617 273 A CB -0.740 18.328 19.000 0.113 0.000 0.827 273 A HN 0.172 nan 8.150 nan 0.000 0.443 274 I N -0.575 120.150 120.570 0.258 0.000 2.118 274 I HA -0.319 3.851 4.170 0.000 0.000 0.241 274 I C 2.633 178.769 176.117 0.032 0.000 1.070 274 I CA 2.112 63.540 61.300 0.212 0.000 1.327 274 I CB -0.366 37.746 38.000 0.187 0.000 1.034 274 I HN 0.375 nan 8.210 nan 0.000 0.405 275 K N 0.850 121.267 120.400 0.028 0.000 2.097 275 K HA -0.159 4.161 4.320 0.000 0.000 0.206 275 K C 2.200 178.772 176.600 -0.046 0.000 1.049 275 K CA 1.335 57.615 56.287 -0.012 0.000 0.933 275 K CB -0.059 32.442 32.500 0.000 0.000 0.717 275 K HN 0.318 nan 8.250 nan 0.000 0.442 276 A N 1.512 124.306 122.820 -0.043 0.000 1.873 276 A HA -0.125 4.195 4.320 0.000 0.000 0.215 276 A C 1.551 179.059 177.584 -0.127 0.000 1.186 276 A CA 1.482 53.477 52.037 -0.070 0.000 0.616 276 A CB -0.400 18.569 19.000 -0.052 0.000 0.823 276 A HN 0.351 nan 8.150 nan 0.000 0.442 277 N N 1.246 119.836 118.700 -0.184 0.000 2.449 277 N HA -0.024 4.716 4.740 0.000 0.000 0.191 277 N C -0.784 174.557 175.510 -0.282 0.000 1.161 277 N CA 0.863 53.736 53.050 -0.295 0.000 0.863 277 N CB -0.170 37.992 38.487 -0.542 0.000 0.980 277 N HN 0.652 nan 8.380 nan 0.000 0.458 278 D N 0.070 120.354 120.400 -0.193 0.000 2.810 278 D HA -0.153 4.487 4.640 0.000 0.000 0.224 278 D C 0.236 176.444 176.300 -0.154 0.000 1.222 278 D CA 0.331 54.243 54.000 -0.145 0.000 0.698 278 D CB -1.907 38.817 40.800 -0.126 0.000 0.961 278 D HN 0.120 nan 8.370 nan 0.000 0.403 279 V N -3.455 116.358 119.914 -0.168 0.000 3.204 279 V HA 0.636 4.756 4.120 0.000 0.000 0.316 279 V C 0.827 176.894 176.094 -0.044 0.000 1.160 279 V CA -0.749 61.469 62.300 -0.135 0.000 1.044 279 V CB 1.682 33.361 31.823 -0.241 0.000 1.136 279 V HN 0.018 nan 8.190 nan 0.000 0.455 280 E N 0.732 120.929 120.200 -0.006 0.000 2.463 280 E HA 0.572 4.922 4.350 0.000 0.000 0.193 280 E C 0.476 177.109 176.600 0.055 0.000 1.041 280 E CA 0.857 57.270 56.400 0.022 0.000 0.879 280 E CB 0.573 30.285 29.700 0.020 0.000 0.997 280 E HN 1.199 nan 8.360 nan 0.000 0.478 281 G N 0.453 109.309 108.800 0.093 0.000 2.321 281 G HA2 0.196 4.156 3.960 0.000 0.000 0.296 281 G HA3 0.196 4.156 3.960 0.000 0.000 0.296 281 G C -2.899 172.132 174.900 0.217 0.000 1.287 281 G CA -1.067 44.110 45.100 0.128 0.000 0.846 281 G HN -0.161 nan 8.290 nan 0.000 0.508 282 P HA 0.398 nan 4.420 nan 0.000 0.265 282 P C -1.017 176.435 177.300 0.253 0.000 1.187 282 P CA 0.500 63.732 63.100 0.219 0.000 0.766 282 P CB 0.289 32.091 31.700 0.171 0.000 0.820 283 F N -0.626 119.356 119.950 0.054 0.000 2.685 283 F HA 0.792 5.319 4.527 0.000 0.000 0.315 283 F C -1.559 174.263 175.800 0.037 0.000 1.126 283 F CA -1.744 56.168 58.000 -0.147 0.000 0.950 283 F CB 0.793 39.743 39.000 -0.082 0.000 1.360 283 F HN 0.428 nan 8.300 nan 0.000 0.469 284 A N 0.810 123.637 122.820 0.012 0.000 2.325 284 A HA 0.682 5.002 4.320 0.000 0.000 0.333 284 A C -1.065 176.676 177.584 0.261 0.000 1.155 284 A CA -0.555 51.525 52.037 0.073 0.000 0.814 284 A CB 1.269 20.355 19.000 0.142 0.000 1.206 284 A HN 0.916 nan 8.150 nan 0.000 0.482 285 E N 1.735 122.070 120.200 0.225 0.000 2.234 285 E HA 0.652 5.002 4.350 0.000 0.000 0.266 285 E C -1.501 175.201 176.600 0.169 0.000 0.877 285 E CA -0.432 56.160 56.400 0.321 0.000 0.758 285 E CB 1.226 31.221 29.700 0.492 0.000 1.170 285 E HN 0.680 nan 8.360 nan 0.000 0.415 286 M N 3.348 123.017 119.600 0.115 0.000 2.327 286 M HA 0.402 4.882 4.480 0.000 0.000 0.298 286 M C -1.281 174.965 176.300 -0.090 0.000 1.065 286 M CA -1.049 54.275 55.300 0.040 0.000 0.916 286 M CB 2.327 34.958 32.600 0.051 0.000 1.630 286 M HN 0.224 nan 8.290 nan 0.000 0.442 287 V N 3.103 122.959 119.914 -0.095 0.000 2.495 287 V HA 0.598 4.718 4.120 0.000 0.000 0.298 287 V C -1.375 174.778 176.094 0.099 0.000 1.031 287 V CA -0.550 61.613 62.300 -0.229 0.000 0.871 287 V CB 1.856 33.569 31.823 -0.184 0.000 0.988 287 V HN 0.703 nan 8.190 nan 0.000 0.432 288 F N 3.515 123.443 119.950 -0.038 0.000 2.730 288 F HA 0.551 5.078 4.527 0.000 0.000 0.335 288 F C -0.736 175.136 175.800 0.119 0.000 1.212 288 F CA -0.856 57.174 58.000 0.050 0.000 1.016 288 F CB 1.460 40.501 39.000 0.069 0.000 1.290 288 F HN 0.489 nan 8.300 nan 0.000 0.495 289 D N 5.684 125.813 120.400 -0.453 0.000 2.193 289 D HA 0.594 5.234 4.640 0.000 0.000 0.249 289 D C -0.897 175.044 176.300 -0.599 0.000 1.034 289 D CA -0.042 53.792 54.000 -0.275 0.000 0.902 289 D CB 2.308 43.149 40.800 0.068 0.000 1.182 289 D HN 0.349 nan 8.370 nan 0.000 0.436 290 L N 1.121 122.177 121.223 -0.279 0.000 2.386 290 L HA 0.413 4.753 4.340 0.000 0.000 0.271 290 L C 0.045 176.915 176.870 0.001 0.000 0.993 290 L CA -0.634 54.059 54.840 -0.245 0.000 0.819 290 L CB 1.807 43.732 42.059 -0.223 0.000 1.294 290 L HN 0.118 nan 8.230 nan 0.000 0.414 291 K N 3.071 123.481 120.400 0.017 0.000 2.323 291 K HA 0.704 5.024 4.320 0.000 0.000 0.259 291 K C -1.255 175.373 176.600 0.048 0.000 0.947 291 K CA -0.519 55.821 56.287 0.087 0.000 0.819 291 K CB 1.128 33.660 32.500 0.053 0.000 1.109 291 K HN 0.533 nan 8.250 nan 0.000 0.429 292 L N 2.379 123.628 121.223 0.043 0.000 2.387 292 L HA 0.466 4.806 4.340 0.000 0.000 0.266 292 L C 0.490 177.474 176.870 0.191 0.000 1.059 292 L CA -0.882 53.997 54.840 0.066 0.000 0.801 292 L CB 1.675 43.688 42.059 -0.077 0.000 1.223 292 L HN 0.775 nan 8.230 nan 0.000 0.456 293 T N -1.653 113.026 114.554 0.207 0.000 2.918 293 T HA 0.503 4.853 4.350 0.000 0.000 0.286 293 T C -0.042 174.753 174.700 0.158 0.000 1.026 293 T CA -1.018 61.183 62.100 0.168 0.000 1.031 293 T CB 1.673 70.591 68.868 0.083 0.000 1.046 293 T HN 0.432 nan 8.240 nan 0.000 0.479 294 R N 0.909 121.411 120.500 0.004 0.000 2.615 294 R HA 0.397 4.737 4.340 0.000 0.000 0.270 294 R C 0.313 176.563 176.300 -0.084 0.000 1.081 294 R CA -0.661 55.335 56.100 -0.174 0.000 1.154 294 R CB 0.450 30.646 30.300 -0.172 0.000 1.063 294 R HN 0.577 nan 8.270 nan 0.000 0.519 295 L N 1.069 122.228 121.223 -0.105 0.000 2.482 295 L HA 0.061 4.401 4.340 0.000 0.000 0.273 295 L C -0.042 176.802 176.870 -0.043 0.000 1.228 295 L CA -0.040 54.768 54.840 -0.053 0.000 0.827 295 L CB 0.385 42.412 42.059 -0.053 0.000 1.099 295 L HN 0.264 nan 8.230 nan 0.000 0.494 296 V N 1.435 121.332 119.914 -0.028 0.000 2.334 296 V HA 0.143 4.263 4.120 0.000 0.000 0.281 296 V C -0.347 175.734 176.094 -0.022 0.000 1.016 296 V CA -0.485 61.801 62.300 -0.023 0.000 0.832 296 V CB 1.018 32.831 31.823 -0.016 0.000 0.999 296 V HN 0.835 nan 8.190 nan 0.000 0.439 297 D N 4.629 125.016 120.400 -0.023 0.000 2.689 297 D HA -0.201 4.439 4.640 0.000 0.000 0.237 297 D C 1.339 177.627 176.300 -0.021 0.000 1.148 297 D CA 1.441 55.429 54.000 -0.020 0.000 0.656 297 D CB -0.930 39.861 40.800 -0.016 0.000 1.050 297 D HN 1.347 nan 8.370 nan 0.000 0.426 298 G N -1.837 106.948 108.800 -0.026 0.000 2.168 298 G HA2 -0.227 3.733 3.960 0.000 0.000 0.263 298 G HA3 -0.227 3.733 3.960 0.000 0.000 0.263 298 G C 0.437 175.324 174.900 -0.022 0.000 0.977 298 G CA 1.094 46.179 45.100 -0.025 0.000 0.659 298 G HN 1.317 nan 8.290 nan 0.000 0.533 299 V N -3.498 116.403 119.914 -0.021 0.000 2.962 299 V HA 0.803 4.923 4.120 0.000 0.000 0.313 299 V C -0.597 175.487 176.094 -0.017 0.000 1.099 299 V CA -1.148 61.141 62.300 -0.018 0.000 0.971 299 V CB 2.321 34.134 31.823 -0.016 0.000 1.028 299 V HN 0.089 nan 8.190 nan 0.000 0.430 300 D N 2.262 122.652 120.400 -0.015 0.000 2.422 300 D HA 0.196 4.836 4.640 0.000 0.000 0.227 300 D C 1.119 177.411 176.300 -0.013 0.000 1.190 300 D CA 0.277 54.270 54.000 -0.012 0.000 0.905 300 D CB 0.494 41.285 40.800 -0.015 0.000 1.034 300 D HN 0.887 nan 8.370 nan 0.000 0.507 301 N N 2.022 120.715 118.700 -0.011 0.000 2.571 301 N HA -0.189 4.551 4.740 0.000 0.000 0.189 301 N C 0.730 176.234 175.510 -0.011 0.000 1.154 301 N CA 0.302 53.345 53.050 -0.012 0.000 0.907 301 N CB 0.161 38.641 38.487 -0.012 0.000 0.977 301 N HN 0.242 nan 8.380 nan 0.000 0.449 302 Q N -0.336 119.459 119.800 -0.008 0.000 2.127 302 Q HA 0.232 4.572 4.340 0.000 0.000 0.222 302 Q C -0.310 175.687 176.000 -0.005 0.000 0.794 302 Q CA -0.430 55.370 55.803 -0.004 0.000 1.010 302 Q CB 0.123 28.863 28.738 0.004 0.000 1.170 302 Q HN 0.162 nan 8.270 nan 0.000 0.479 303 V N 0.192 120.096 119.914 -0.018 0.000 2.872 303 V HA 0.308 4.428 4.120 0.000 0.000 0.307 303 V C 0.340 176.417 176.094 -0.028 0.000 1.072 303 V CA -0.851 61.427 62.300 -0.037 0.000 1.148 303 V CB 0.972 32.759 31.823 -0.060 0.000 0.954 303 V HN 0.108 nan 8.190 nan 0.000 0.490 304 V N 2.884 122.780 119.914 -0.030 0.000 2.417 304 V HA 0.377 4.497 4.120 0.000 0.000 0.291 304 V C -0.295 175.783 176.094 -0.026 0.000 1.024 304 V CA -0.381 61.913 62.300 -0.012 0.000 0.861 304 V CB 1.635 33.471 31.823 0.022 0.000 0.985 304 V HN 0.997 nan 8.190 nan 0.000 0.436 305 D N 5.753 126.143 120.400 -0.017 0.000 2.412 305 D HA 0.444 5.085 4.640 0.000 0.000 0.224 305 D C -0.133 176.168 176.300 0.002 0.000 1.093 305 D CA -0.400 53.591 54.000 -0.016 0.000 0.850 305 D CB 0.707 41.497 40.800 -0.016 0.000 1.046 305 D HN 0.724 nan 8.370 nan 0.000 0.507 306 R N 1.856 122.364 120.500 0.013 0.000 2.808 306 R HA 0.685 5.025 4.340 0.000 0.000 0.272 306 R C -2.885 173.436 176.300 0.034 0.000 0.995 306 R CA -1.914 54.201 56.100 0.024 0.000 0.917 306 R CB 0.425 30.746 30.300 0.034 0.000 1.217 306 R HN 0.020 nan 8.270 nan 0.000 0.471 307 P HA 0.080 nan 4.420 nan 0.000 0.262 307 P C -1.106 176.228 177.300 0.057 0.000 1.199 307 P CA 0.053 63.174 63.100 0.035 0.000 0.763 307 P CB 0.460 32.175 31.700 0.025 0.000 0.790 308 R N 2.281 122.824 120.500 0.071 0.000 2.673 308 R HA 0.451 4.791 4.340 0.000 0.000 0.281 308 R C -0.558 175.775 176.300 0.055 0.000 0.991 308 R CA -1.175 54.989 56.100 0.106 0.000 0.896 308 R CB 1.866 32.301 30.300 0.224 0.000 1.201 308 R HN 0.413 nan 8.270 nan 0.000 0.457 309 L N 2.132 123.376 121.223 0.035 0.000 2.490 309 L HA 0.354 4.694 4.340 0.000 0.000 0.274 309 L C -0.528 176.271 176.870 -0.119 0.000 1.201 309 L CA 0.210 55.024 54.840 -0.043 0.000 0.869 309 L CB 0.607 42.634 42.059 -0.054 0.000 1.123 309 L HN 0.825 nan 8.230 nan 0.000 0.484 310 A N 5.184 127.938 122.820 -0.111 0.000 2.386 310 A HA 0.801 5.121 4.320 0.000 0.000 0.311 310 A C -1.000 176.515 177.584 -0.115 0.000 1.068 310 A CA -0.486 51.493 52.037 -0.096 0.000 0.743 310 A CB 1.911 20.890 19.000 -0.035 0.000 1.258 310 A HN 0.542 nan 8.150 nan 0.000 0.429 311 V N 0.000 119.881 119.914 -0.055 0.000 2.409 311 V HA 0.000 4.120 4.120 0.000 0.000 0.244 311 V CA 0.000 62.285 62.300 -0.026 0.000 1.235 311 V CB 0.000 31.654 31.823 -0.281 0.000 1.184 311 V HN 0.000 nan 8.190 nan 0.000 0.556