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 1f4b_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.650 176.600 0.083 0.000 0.988 2 K CA 0.000 56.337 56.287 0.083 0.000 0.838 2 K CB 0.000 32.533 32.500 0.055 0.000 1.064 3 Q N 0.130 119.991 119.800 0.102 0.000 2.124 3 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 3 Q C 1.645 177.709 176.000 0.106 0.000 0.977 3 Q CA 2.046 57.887 55.803 0.063 0.000 0.850 3 Q CB -0.404 28.294 28.738 -0.066 0.000 0.901 3 Q HN 0.442 nan 8.270 nan 0.000 0.429 4 Y N 0.674 121.003 120.300 0.049 0.000 2.200 4 Y HA -0.124 4.426 4.550 -0.000 0.000 0.290 4 Y C 1.592 177.451 175.900 -0.069 0.000 1.137 4 Y CA 1.262 59.340 58.100 -0.036 0.000 1.163 4 Y CB -0.022 38.399 38.460 -0.065 0.000 0.988 4 Y HN 0.027 nan 8.280 nan 0.000 0.518 5 L N -0.067 121.174 121.223 0.029 0.000 2.093 5 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 5 L C 2.270 179.073 176.870 -0.112 0.000 1.085 5 L CA 1.578 56.378 54.840 -0.066 0.000 0.755 5 L CB -0.562 41.513 42.059 0.026 0.000 0.904 5 L HN 0.278 nan 8.230 nan 0.000 0.435 6 E N 0.116 120.278 120.200 -0.063 0.000 2.110 6 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 6 E C 2.096 178.629 176.600 -0.113 0.000 0.988 6 E CA 1.091 57.459 56.400 -0.053 0.000 0.804 6 E CB -0.134 29.564 29.700 -0.003 0.000 0.745 6 E HN 0.262 nan 8.360 nan 0.000 0.458 7 L N 0.630 121.732 121.223 -0.202 0.000 2.056 7 L HA -0.146 4.193 4.340 -0.000 0.000 0.207 7 L C 2.134 178.789 176.870 -0.359 0.000 1.078 7 L CA 1.665 56.273 54.840 -0.387 0.000 0.749 7 L CB -0.335 41.402 42.059 -0.536 0.000 0.901 7 L HN 0.135 nan 8.230 nan 0.000 0.433 8 M N -1.049 118.311 119.600 -0.400 0.000 2.082 8 M HA -0.283 4.196 4.480 -0.000 0.000 0.258 8 M C 2.367 178.554 176.300 -0.188 0.000 1.069 8 M CA 2.186 57.299 55.300 -0.311 0.000 1.102 8 M CB -0.414 32.005 32.600 -0.303 0.000 1.336 8 M HN 0.370 nan 8.290 nan 0.000 0.404 9 Q N 0.643 120.355 119.800 -0.146 0.000 2.124 9 Q HA -0.163 4.176 4.340 -0.000 0.000 0.202 9 Q C 1.801 177.760 176.000 -0.069 0.000 0.977 9 Q CA 1.757 57.510 55.803 -0.083 0.000 0.850 9 Q CB -0.174 28.533 28.738 -0.051 0.000 0.901 9 Q HN 0.370 nan 8.270 nan 0.000 0.429 10 K N -0.984 119.363 120.400 -0.088 0.000 2.026 10 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 10 K C 1.807 178.368 176.600 -0.065 0.000 1.048 10 K CA 1.412 57.661 56.287 -0.063 0.000 0.929 10 K CB -0.039 32.423 32.500 -0.062 0.000 0.713 10 K HN 0.138 nan 8.250 nan 0.000 0.439 11 V N 1.879 121.730 119.914 -0.105 0.000 2.343 11 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 11 V C 2.348 178.413 176.094 -0.048 0.000 1.051 11 V CA 1.609 63.864 62.300 -0.075 0.000 1.036 11 V CB -0.390 31.375 31.823 -0.097 0.000 0.654 11 V HN 0.334 nan 8.190 nan 0.000 0.451 12 L N -0.197 120.990 121.223 -0.060 0.000 2.017 12 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 12 L C 2.386 179.253 176.870 -0.006 0.000 1.073 12 L CA 1.692 56.511 54.840 -0.035 0.000 0.745 12 L CB -0.704 41.326 42.059 -0.048 0.000 0.894 12 L HN 0.350 nan 8.230 nan 0.000 0.432 13 D N -0.210 120.185 120.400 -0.008 0.000 2.183 13 D HA -0.140 4.499 4.640 -0.000 0.000 0.203 13 D C 1.480 177.784 176.300 0.006 0.000 0.969 13 D CA 1.233 55.235 54.000 0.005 0.000 0.842 13 D CB 0.114 40.916 40.800 0.004 0.000 0.957 13 D HN 0.596 nan 8.370 nan 0.000 0.484 14 E N -0.337 119.864 120.200 0.003 0.000 2.715 14 E HA 0.254 4.604 4.350 -0.000 0.000 0.224 14 E C 0.918 177.526 176.600 0.014 0.000 0.962 14 E CA -0.311 56.096 56.400 0.011 0.000 1.145 14 E CB 0.377 30.087 29.700 0.017 0.000 1.083 14 E HN -0.043 nan 8.360 nan 0.000 0.506 15 G N 1.317 110.121 108.800 0.006 0.000 2.491 15 G HA2 0.194 4.154 3.960 -0.000 0.000 0.242 15 G HA3 0.194 4.154 3.960 -0.000 0.000 0.242 15 G C -0.390 174.516 174.900 0.011 0.000 1.266 15 G CA 0.150 45.257 45.100 0.012 0.000 0.844 15 G HN 0.026 nan 8.290 nan 0.000 0.571 16 T N 0.494 115.056 114.554 0.014 0.000 2.928 16 T HA 0.319 4.669 4.350 -0.000 0.000 0.284 16 T C 0.343 175.040 174.700 -0.005 0.000 1.008 16 T CA -0.428 61.676 62.100 0.006 0.000 1.057 16 T CB 0.842 69.716 68.868 0.009 0.000 1.018 16 T HN 0.507 nan 8.240 nan 0.000 0.493 17 Q N 2.703 122.499 119.800 -0.008 0.000 2.255 17 Q HA 0.239 4.579 4.340 -0.000 0.000 0.280 17 Q C -0.597 175.388 176.000 -0.025 0.000 1.068 17 Q CA 0.668 56.461 55.803 -0.016 0.000 0.911 17 Q CB 0.414 29.146 28.738 -0.010 0.000 1.157 17 Q HN 0.395 nan 8.270 nan 0.000 0.380 18 K N 2.918 123.291 120.400 -0.045 0.000 2.565 18 K HA 0.265 4.585 4.320 -0.000 0.000 0.251 18 K C -1.308 175.243 176.600 -0.081 0.000 0.956 18 K CA -0.505 55.748 56.287 -0.056 0.000 0.809 18 K CB 1.196 33.659 32.500 -0.062 0.000 1.267 18 K HN 0.582 nan 8.250 nan 0.000 0.438 19 N N 1.655 120.325 118.700 -0.051 0.000 2.483 19 N HA 0.077 4.817 4.740 -0.000 0.000 0.269 19 N C -0.652 174.831 175.510 -0.045 0.000 1.209 19 N CA -0.441 52.588 53.050 -0.035 0.000 0.969 19 N CB 0.701 39.186 38.487 -0.003 0.000 1.173 19 N HN 0.596 nan 8.380 nan 0.000 0.475 20 D N -0.424 119.978 120.400 0.003 0.000 2.539 20 D HA 0.126 4.766 4.640 -0.000 0.000 0.276 20 D C 0.730 177.067 176.300 0.061 0.000 1.206 20 D CA -0.485 53.533 54.000 0.031 0.000 1.081 20 D CB 0.480 41.358 40.800 0.129 0.000 1.142 20 D HN 0.381 nan 8.370 nan 0.000 0.595 21 R N -1.123 119.430 120.500 0.088 0.000 2.115 21 R HA -0.081 4.258 4.340 -0.000 0.000 0.230 21 R C 1.676 178.025 176.300 0.081 0.000 1.111 21 R CA 1.498 57.650 56.100 0.087 0.000 0.976 21 R CB -0.389 29.978 30.300 0.112 0.000 0.870 21 R HN 0.526 nan 8.270 nan 0.000 0.445 22 T N -1.195 113.413 114.554 0.090 0.000 2.904 22 T HA 0.041 4.391 4.350 -0.000 0.000 0.267 22 T C 1.169 175.900 174.700 0.053 0.000 1.059 22 T CA 1.359 63.501 62.100 0.068 0.000 1.137 22 T CB 0.092 68.998 68.868 0.064 0.000 0.879 22 T HN 0.625 nan 8.240 nan 0.000 0.467 23 G N 0.934 109.769 108.800 0.059 0.000 2.192 23 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.193 23 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.193 23 G C 0.227 175.158 174.900 0.052 0.000 0.999 23 G CA -0.078 45.048 45.100 0.044 0.000 0.659 23 G HN 0.496 nan 8.290 nan 0.000 0.503 24 T N 1.835 116.440 114.554 0.084 0.000 2.834 24 T HA 0.517 4.867 4.350 -0.000 0.000 0.298 24 T C 1.109 175.882 174.700 0.122 0.000 0.966 24 T CA 0.437 62.605 62.100 0.113 0.000 1.141 24 T CB 1.547 70.505 68.868 0.151 0.000 0.905 24 T HN 1.015 nan 8.240 nan 0.000 0.535 25 G N 2.530 111.371 108.800 0.069 0.000 2.544 25 G HA2 0.493 4.453 3.960 -0.000 0.000 0.242 25 G HA3 0.493 4.453 3.960 -0.000 0.000 0.242 25 G C 0.197 175.080 174.900 -0.028 0.000 1.247 25 G CA -0.438 44.669 45.100 0.013 0.000 0.840 25 G HN 0.881 nan 8.290 nan 0.000 0.578 26 T N -1.467 113.013 114.554 -0.123 0.000 2.865 26 T HA 0.645 4.995 4.350 -0.000 0.000 0.294 26 T C -0.606 174.029 174.700 -0.108 0.000 1.119 26 T CA -0.953 61.020 62.100 -0.213 0.000 1.007 26 T CB 1.510 70.107 68.868 -0.452 0.000 1.225 26 T HN 0.335 nan 8.240 nan 0.000 0.515 27 L N 2.053 123.227 121.223 -0.080 0.000 2.296 27 L HA 0.712 5.052 4.340 -0.000 0.000 0.286 27 L C -0.002 176.864 176.870 -0.006 0.000 1.023 27 L CA -0.645 54.175 54.840 -0.033 0.000 0.812 27 L CB 1.714 43.760 42.059 -0.021 0.000 1.223 27 L HN 0.945 nan 8.230 nan 0.000 0.421 28 S N 4.819 120.526 115.700 0.013 0.000 2.549 28 S HA 0.779 5.248 4.470 -0.000 0.000 0.280 28 S C -0.811 173.833 174.600 0.074 0.000 1.109 28 S CA -0.704 57.534 58.200 0.064 0.000 0.905 28 S CB 1.712 64.945 63.200 0.056 0.000 1.081 28 S HN 0.517 nan 8.310 nan 0.000 0.477 29 I N 0.355 120.986 120.570 0.102 0.000 2.846 29 I HA 0.782 4.952 4.170 -0.000 0.000 0.307 29 I C -1.602 174.643 176.117 0.214 0.000 1.053 29 I CA -1.112 60.261 61.300 0.121 0.000 1.050 29 I CB 1.913 39.957 38.000 0.075 0.000 1.239 29 I HN 0.621 nan 8.210 nan 0.000 0.439 30 F N 3.365 123.338 119.950 0.039 0.000 2.427 30 F HA 0.771 5.298 4.527 -0.000 0.000 0.348 30 F C 0.233 176.052 175.800 0.031 0.000 1.125 30 F CA -0.240 57.781 58.000 0.036 0.000 0.989 30 F CB 1.151 40.170 39.000 0.031 0.000 1.165 30 F HN 0.955 nan 8.300 nan 0.000 0.442 31 G N 4.142 112.646 108.800 -0.493 0.000 3.439 31 G HA2 0.144 4.104 3.960 -0.000 0.000 0.686 31 G HA3 0.144 4.104 3.960 -0.000 0.000 0.686 31 G C -1.782 173.041 174.900 -0.130 0.000 1.075 31 G CA -0.434 44.395 45.100 -0.451 0.000 0.926 31 G HN 1.283 nan 8.290 nan 0.000 0.485 32 H N 0.647 119.569 119.070 -0.247 0.000 3.064 32 H HA 0.783 5.339 4.556 -0.000 0.000 0.352 32 H C -0.763 174.484 175.328 -0.135 0.000 1.260 32 H CA -0.361 55.627 56.048 -0.099 0.000 1.160 32 H CB 2.095 31.893 29.762 0.060 0.000 1.879 32 H HN 0.755 nan 8.280 nan 0.000 0.544 33 Q N 3.747 123.254 119.800 -0.489 0.000 2.309 33 Q HA 0.536 4.876 4.340 -0.000 0.000 0.273 33 Q C -1.738 174.124 176.000 -0.229 0.000 1.040 33 Q CA -0.855 54.789 55.803 -0.264 0.000 0.834 33 Q CB 1.947 30.507 28.738 -0.297 0.000 1.345 33 Q HN 0.685 nan 8.270 nan 0.000 0.414 34 M N 2.232 121.800 119.600 -0.053 0.000 2.572 34 M HA 0.586 5.066 4.480 -0.000 0.000 0.299 34 M C -1.019 175.047 176.300 -0.390 0.000 1.205 34 M CA -0.777 54.400 55.300 -0.205 0.000 0.876 34 M CB 2.905 35.434 32.600 -0.118 0.000 1.728 34 M HN 0.514 nan 8.290 nan 0.000 0.458 35 R N 1.568 121.717 120.500 -0.585 0.000 2.532 35 R HA 0.660 4.999 4.340 -0.000 0.000 0.297 35 R C -2.186 173.730 176.300 -0.641 0.000 0.984 35 R CA -0.345 55.474 56.100 -0.467 0.000 0.884 35 R CB 1.329 31.469 30.300 -0.266 0.000 1.182 35 R HN 0.596 nan 8.270 nan 0.000 0.442 36 F N 3.111 123.059 119.950 -0.004 0.000 2.403 36 F HA 0.302 4.829 4.527 -0.000 0.000 0.355 36 F C 0.358 176.189 175.800 0.051 0.000 1.119 36 F CA -1.017 57.005 58.000 0.037 0.000 1.007 36 F CB 1.450 40.496 39.000 0.077 0.000 1.194 36 F HN 0.389 nan 8.300 nan 0.000 0.443 37 N N 4.243 123.038 118.700 0.159 0.000 2.405 37 N HA 0.123 4.863 4.740 -0.000 0.000 0.260 37 N C 0.772 176.373 175.510 0.151 0.000 1.152 37 N CA 0.148 53.272 53.050 0.124 0.000 0.948 37 N CB 0.746 39.279 38.487 0.076 0.000 1.111 37 N HN 0.753 nan 8.380 nan 0.000 0.485 38 L N 2.592 123.906 121.223 0.152 0.000 2.362 38 L HA -0.118 4.222 4.340 -0.000 0.000 0.219 38 L C 1.879 178.846 176.870 0.162 0.000 1.134 38 L CA 0.816 55.753 54.840 0.161 0.000 0.807 38 L CB -0.125 42.003 42.059 0.116 0.000 0.927 38 L HN 0.595 nan 8.230 nan 0.000 0.447 39 Q N -0.364 119.506 119.800 0.118 0.000 2.378 39 Q HA -0.138 4.202 4.340 -0.000 0.000 0.205 39 Q C 1.260 177.324 176.000 0.108 0.000 0.954 39 Q CA 0.703 56.572 55.803 0.109 0.000 0.901 39 Q CB 0.233 29.019 28.738 0.080 0.000 0.981 39 Q HN 0.411 nan 8.270 nan 0.000 0.483 40 D N -0.497 119.969 120.400 0.109 0.000 2.317 40 D HA 0.089 4.729 4.640 -0.000 0.000 0.211 40 D C 0.574 176.940 176.300 0.110 0.000 0.966 40 D CA 1.057 55.117 54.000 0.100 0.000 0.876 40 D CB 0.532 41.390 40.800 0.096 0.000 0.927 40 D HN 0.301 nan 8.370 nan 0.000 0.519 41 G N -0.229 108.652 108.800 0.135 0.000 2.326 41 G HA2 0.012 3.972 3.960 -0.000 0.000 0.413 41 G HA3 0.012 3.972 3.960 -0.000 0.000 0.413 41 G C -1.490 173.504 174.900 0.157 0.000 1.444 41 G CA -1.140 44.047 45.100 0.146 0.000 1.002 41 G HN 0.020 nan 8.290 nan 0.000 0.649 42 F N 3.249 123.207 119.950 0.014 0.000 2.506 42 F HA 0.518 5.044 4.527 -0.000 0.000 0.371 42 F C -1.181 174.566 175.800 -0.089 0.000 1.078 42 F CA -1.892 56.080 58.000 -0.047 0.000 1.195 42 F CB 1.326 40.240 39.000 -0.143 0.000 1.099 42 F HN 0.187 nan 8.300 nan 0.000 0.548 43 P HA 0.023 nan 4.420 nan 0.000 0.231 43 P C -0.775 176.173 177.300 -0.587 0.000 1.756 43 P CA 0.071 62.832 63.100 -0.566 0.000 0.990 43 P CB 0.022 31.261 31.700 -0.767 0.000 1.973 44 L N 2.630 123.672 121.223 -0.302 0.000 2.265 44 L HA 0.218 4.558 4.340 -0.000 0.000 0.289 44 L C 0.042 176.796 176.870 -0.193 0.000 1.033 44 L CA -0.703 53.980 54.840 -0.262 0.000 0.814 44 L CB 1.362 43.275 42.059 -0.243 0.000 1.203 44 L HN -0.146 nan 8.230 nan 0.000 0.423 45 V N 4.544 124.274 119.914 -0.306 0.000 2.726 45 V HA -0.077 4.043 4.120 -0.000 0.000 0.304 45 V C 1.502 177.591 176.094 -0.009 0.000 1.115 45 V CA 1.442 63.569 62.300 -0.287 0.000 1.264 45 V CB 0.518 31.982 31.823 -0.597 0.000 0.867 45 V HN 1.025 nan 8.190 nan 0.000 0.498 46 T N -1.066 113.505 114.554 0.028 0.000 2.985 46 T HA -0.028 4.322 4.350 -0.000 0.000 0.254 46 T C 1.315 176.060 174.700 0.075 0.000 1.021 46 T CA 0.439 62.594 62.100 0.091 0.000 0.957 46 T CB -0.008 68.919 68.868 0.098 0.000 1.047 46 T HN 0.773 nan 8.240 nan 0.000 0.511 47 T N 0.492 115.049 114.554 0.005 0.000 3.160 47 T HA 0.218 4.568 4.350 -0.000 0.000 0.257 47 T C 0.375 175.037 174.700 -0.063 0.000 1.147 47 T CA -0.185 61.879 62.100 -0.059 0.000 1.064 47 T CB -0.594 68.210 68.868 -0.108 0.000 0.949 47 T HN 0.804 nan 8.240 nan 0.000 0.526 48 K N -0.125 120.239 120.400 -0.060 0.000 2.562 48 K HA 0.415 4.735 4.320 -0.000 0.000 0.267 48 K C -1.207 175.348 176.600 -0.074 0.000 0.938 48 K CA -1.127 55.124 56.287 -0.061 0.000 0.840 48 K CB 1.611 34.050 32.500 -0.102 0.000 1.390 48 K HN -0.048 nan 8.250 nan 0.000 0.428 49 R N 2.182 122.636 120.500 -0.077 0.000 2.449 49 R HA 0.193 4.533 4.340 -0.000 0.000 0.296 49 R C -1.187 175.038 176.300 -0.125 0.000 1.047 49 R CA -0.164 55.879 56.100 -0.095 0.000 1.018 49 R CB 0.237 30.444 30.300 -0.154 0.000 0.962 49 R HN 0.687 nan 8.270 nan 0.000 0.428 50 C N 5.327 124.621 119.300 -0.010 0.000 2.298 50 C HA 0.399 4.859 4.460 -0.000 0.000 0.323 50 C C -0.356 174.633 174.990 -0.002 0.000 1.284 50 C CA -0.922 58.054 59.018 -0.070 0.000 1.577 50 C CB 0.454 28.049 27.740 -0.242 0.000 2.249 50 C HN 0.753 nan 8.230 nan 0.000 0.497 51 H N 2.915 122.163 119.070 0.297 0.000 2.610 51 H HA 0.251 4.807 4.556 -0.000 0.000 0.336 51 H C 0.556 175.979 175.328 0.158 0.000 1.087 51 H CA 0.130 56.287 56.048 0.181 0.000 1.405 51 H CB 1.213 31.043 29.762 0.113 0.000 1.460 51 H HN 0.655 nan 8.280 nan 0.000 0.538 52 L N 1.932 123.266 121.223 0.184 0.000 2.693 52 L HA 0.147 4.487 4.340 -0.000 0.000 0.235 52 L C 2.528 179.436 176.870 0.062 0.000 1.127 52 L CA 0.043 54.925 54.840 0.072 0.000 0.914 52 L CB 0.097 42.125 42.059 -0.052 0.000 1.193 52 L HN 0.496 nan 8.230 nan 0.000 0.502 53 R N 0.643 121.233 120.500 0.149 0.000 2.096 53 R HA -0.180 4.160 4.340 -0.000 0.000 0.240 53 R C 2.125 178.574 176.300 0.248 0.000 1.139 53 R CA 2.138 58.410 56.100 0.287 0.000 0.952 53 R CB -0.071 30.366 30.300 0.229 0.000 0.854 53 R HN 0.183 nan 8.270 nan 0.000 0.436 54 S N 0.555 116.307 115.700 0.087 0.000 2.382 54 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 54 S C 1.854 176.461 174.600 0.012 0.000 1.027 54 S CA 1.042 59.259 58.200 0.029 0.000 0.991 54 S CB -0.120 63.019 63.200 -0.102 0.000 0.823 54 S HN 0.262 nan 8.310 nan 0.000 0.469 55 I N 1.679 122.218 120.570 -0.051 0.000 2.286 55 I HA -0.093 4.077 4.170 -0.000 0.000 0.248 55 I C 2.037 178.111 176.117 -0.072 0.000 1.115 55 I CA 0.945 62.204 61.300 -0.069 0.000 1.392 55 I CB -1.313 36.658 38.000 -0.049 0.000 1.065 55 I HN 0.276 nan 8.210 nan 0.000 0.418 56 I N -0.257 120.268 120.570 -0.074 0.000 2.202 56 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 56 I C 2.685 178.811 176.117 0.015 0.000 1.091 56 I CA 1.138 62.329 61.300 -0.183 0.000 1.368 56 I CB -0.611 37.168 38.000 -0.368 0.000 1.058 56 I HN 0.249 nan 8.210 nan 0.000 0.410 57 H N 0.429 119.636 119.070 0.228 0.000 2.387 57 H HA -0.192 4.364 4.556 -0.000 0.000 0.299 57 H C 2.106 177.556 175.328 0.203 0.000 1.090 57 H CA 1.659 57.878 56.048 0.285 0.000 1.332 57 H CB -0.153 29.677 29.762 0.114 0.000 1.386 57 H HN 0.454 nan 8.280 nan 0.000 0.516 58 E N 0.462 120.741 120.200 0.131 0.000 2.077 58 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 58 E C 2.245 178.671 176.600 -0.290 0.000 0.989 58 E CA 0.652 57.001 56.400 -0.085 0.000 0.800 58 E CB -0.011 29.581 29.700 -0.180 0.000 0.746 58 E HN 0.160 nan 8.360 nan 0.000 0.452 59 L N 1.049 122.177 121.223 -0.159 0.000 2.046 59 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 59 L C 2.172 179.115 176.870 0.121 0.000 1.077 59 L CA 1.493 56.314 54.840 -0.031 0.000 0.747 59 L CB -0.433 41.603 42.059 -0.039 0.000 0.896 59 L HN 0.219 nan 8.230 nan 0.000 0.432 60 L N -2.082 119.230 121.223 0.147 0.000 2.079 60 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 60 L C 2.403 179.362 176.870 0.148 0.000 1.081 60 L CA 1.723 56.681 54.840 0.196 0.000 0.752 60 L CB -0.884 41.324 42.059 0.249 0.000 0.896 60 L HN 0.525 nan 8.230 nan 0.000 0.433 61 W N 0.555 121.805 121.300 -0.084 0.000 2.381 61 W HA -0.178 4.482 4.660 -0.000 0.000 0.301 61 W C 2.245 178.746 176.519 -0.030 0.000 1.205 61 W CA 0.982 58.241 57.345 -0.143 0.000 1.285 61 W CB -0.287 29.146 29.460 -0.045 0.000 1.133 61 W HN -0.040 nan 8.180 nan 0.000 0.521 62 F N 0.707 120.594 119.950 -0.106 0.000 2.095 62 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 62 F C 2.301 177.992 175.800 -0.183 0.000 1.104 62 F CA 1.423 59.133 58.000 -0.483 0.000 1.232 62 F CB -1.497 37.092 39.000 -0.685 0.000 0.987 62 F HN -0.133 nan 8.300 nan 0.000 0.475 63 L N -0.735 120.690 121.223 0.336 0.000 2.191 63 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 63 L C 2.356 179.443 176.870 0.362 0.000 1.103 63 L CA 0.950 56.087 54.840 0.496 0.000 0.769 63 L CB -0.506 41.850 42.059 0.495 0.000 0.908 63 L HN 0.114 nan 8.230 nan 0.000 0.438 64 Q N 0.046 119.929 119.800 0.138 0.000 2.311 64 Q HA -0.018 4.322 4.340 -0.000 0.000 0.203 64 Q C 1.650 177.597 176.000 -0.089 0.000 0.954 64 Q CA 1.079 56.885 55.803 0.005 0.000 0.885 64 Q CB 0.054 28.757 28.738 -0.058 0.000 0.963 64 Q HN 0.438 nan 8.270 nan 0.000 0.471 65 G N 0.106 108.823 108.800 -0.137 0.000 2.205 65 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.261 65 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.261 65 G C -0.073 174.680 174.900 -0.245 0.000 0.980 65 G CA 0.382 45.383 45.100 -0.166 0.000 0.632 65 G HN 0.487 nan 8.290 nan 0.000 0.533 66 D N 0.948 121.187 120.400 -0.268 0.000 2.277 66 D HA 0.513 5.153 4.640 -0.000 0.000 0.249 66 D C 1.728 177.846 176.300 -0.304 0.000 1.134 66 D CA 0.503 54.387 54.000 -0.193 0.000 0.863 66 D CB 1.040 41.799 40.800 -0.069 0.000 1.143 66 D HN 0.266 nan 8.370 nan 0.000 0.458 67 T N 0.648 115.072 114.554 -0.217 0.000 3.144 67 T HA 0.061 4.411 4.350 -0.000 0.000 0.249 67 T C 0.881 175.664 174.700 0.140 0.000 1.089 67 T CA -0.623 61.357 62.100 -0.199 0.000 0.989 67 T CB -0.198 68.542 68.868 -0.214 0.000 0.992 67 T HN 0.300 nan 8.240 nan 0.000 0.540 68 N N 2.107 120.900 118.700 0.156 0.000 2.525 68 N HA 0.123 4.863 4.740 -0.000 0.000 0.271 68 N C 1.108 176.772 175.510 0.257 0.000 1.194 68 N CA -0.307 52.840 53.050 0.161 0.000 0.964 68 N CB 1.027 39.571 38.487 0.094 0.000 1.126 68 N HN 0.492 nan 8.380 nan 0.000 0.452 69 I N 0.513 121.107 120.570 0.041 0.000 3.646 69 I HA 0.120 4.290 4.170 -0.000 0.000 0.301 69 I C 1.667 177.617 176.117 -0.279 0.000 1.276 69 I CA -0.103 61.058 61.300 -0.231 0.000 1.254 69 I CB -0.215 37.515 38.000 -0.451 0.000 1.020 69 I HN 0.380 nan 8.210 nan 0.000 0.473 70 A N 2.098 124.879 122.820 -0.064 0.000 1.903 70 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 70 A C 2.288 179.880 177.584 0.015 0.000 1.191 70 A CA 2.304 54.339 52.037 -0.004 0.000 0.638 70 A CB -1.224 17.816 19.000 0.067 0.000 0.823 70 A HN 0.731 nan 8.150 nan 0.000 0.451 71 Y N 0.559 120.840 120.300 -0.031 0.000 2.181 71 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 71 Y C 1.942 177.737 175.900 -0.174 0.000 1.146 71 Y CA 1.889 59.969 58.100 -0.032 0.000 1.164 71 Y CB -0.320 38.205 38.460 0.108 0.000 0.982 71 Y HN 0.229 nan 8.280 nan 0.000 0.515 72 L N -0.644 120.335 121.223 -0.406 0.000 2.017 72 L HA -0.285 4.055 4.340 -0.000 0.000 0.208 72 L C 2.459 179.125 176.870 -0.340 0.000 1.073 72 L CA 1.940 56.450 54.840 -0.549 0.000 0.745 72 L CB -0.948 40.744 42.059 -0.611 0.000 0.894 72 L HN 0.379 nan 8.230 nan 0.000 0.432 73 H N -0.291 118.598 119.070 -0.303 0.000 2.421 73 H HA -0.156 4.399 4.556 -0.000 0.000 0.298 73 H C 2.163 177.343 175.328 -0.248 0.000 1.087 73 H CA 0.944 56.855 56.048 -0.228 0.000 1.330 73 H CB 0.234 29.915 29.762 -0.135 0.000 1.388 73 H HN 0.426 nan 8.280 nan 0.000 0.526 74 E N 0.437 120.553 120.200 -0.140 0.000 2.160 74 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 74 E C 1.161 177.581 176.600 -0.300 0.000 0.991 74 E CA 0.717 57.007 56.400 -0.185 0.000 0.810 74 E CB 0.116 29.714 29.700 -0.171 0.000 0.742 74 E HN 0.451 nan 8.360 nan 0.000 0.466 75 N N 0.801 119.206 118.700 -0.492 0.000 2.235 75 N HA -0.017 4.723 4.740 -0.000 0.000 0.209 75 N C -0.255 174.977 175.510 -0.464 0.000 1.122 75 N CA 0.032 52.721 53.050 -0.602 0.000 0.845 75 N CB 0.515 38.282 38.487 -1.200 0.000 1.004 75 N HN 0.048 nan 8.380 nan 0.000 0.499 76 N N 0.591 119.101 118.700 -0.317 0.000 2.725 76 N HA -0.168 4.572 4.740 -0.000 0.000 0.251 76 N C -1.411 173.965 175.510 -0.222 0.000 1.031 76 N CA 0.266 53.174 53.050 -0.236 0.000 0.720 76 N CB -1.278 37.087 38.487 -0.203 0.000 0.930 76 N HN -0.076 nan 8.380 nan 0.000 0.543 77 V N 1.158 120.931 119.914 -0.234 0.000 2.347 77 V HA 0.358 4.478 4.120 -0.000 0.000 0.280 77 V C 1.382 177.431 176.094 -0.074 0.000 1.021 77 V CA 0.264 62.453 62.300 -0.186 0.000 0.847 77 V CB 1.385 33.050 31.823 -0.265 0.000 0.990 77 V HN 0.510 nan 8.190 nan 0.000 0.444 78 T N 1.063 115.588 114.554 -0.048 0.000 3.085 78 T HA 0.140 4.489 4.350 -0.000 0.000 0.264 78 T C 1.389 176.094 174.700 0.010 0.000 1.019 78 T CA 0.241 62.350 62.100 0.015 0.000 0.910 78 T CB -0.268 68.581 68.868 -0.031 0.000 1.059 78 T HN 0.610 nan 8.240 nan 0.000 0.542 79 I N -3.481 117.073 120.570 -0.027 0.000 2.756 79 I HA 0.192 4.362 4.170 -0.000 0.000 0.262 79 I C 1.382 177.441 176.117 -0.096 0.000 1.225 79 I CA 0.638 61.889 61.300 -0.081 0.000 1.472 79 I CB -0.443 37.471 38.000 -0.144 0.000 1.094 79 I HN 0.178 nan 8.210 nan 0.000 0.454 80 W N 1.395 122.707 121.300 0.021 0.000 3.127 80 W HA 0.189 4.848 4.660 -0.000 0.000 0.344 80 W C 1.547 178.145 176.519 0.131 0.000 1.151 80 W CA -0.307 57.127 57.345 0.148 0.000 1.765 80 W CB 0.130 29.596 29.460 0.011 0.000 1.085 80 W HN 0.047 nan 8.180 nan 0.000 0.596 81 D N 0.877 121.405 120.400 0.212 0.000 2.149 81 D HA -0.255 4.385 4.640 -0.000 0.000 0.198 81 D C 1.972 178.312 176.300 0.067 0.000 0.990 81 D CA 1.865 55.960 54.000 0.158 0.000 0.839 81 D CB -0.420 40.458 40.800 0.131 0.000 0.948 81 D HN 0.476 nan 8.370 nan 0.000 0.460 82 E N -0.794 119.356 120.200 -0.084 0.000 2.338 82 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 82 E C 1.326 177.690 176.600 -0.394 0.000 1.007 82 E CA 0.665 56.876 56.400 -0.315 0.000 0.849 82 E CB -0.490 28.878 29.700 -0.553 0.000 0.774 82 E HN 0.456 nan 8.360 nan 0.000 0.506 83 W N 1.207 122.599 121.300 0.153 0.000 3.107 83 W HA 0.444 5.104 4.660 -0.000 0.000 0.293 83 W C 0.723 177.359 176.519 0.196 0.000 1.239 83 W CA -0.225 57.239 57.345 0.199 0.000 1.653 83 W CB 0.554 30.217 29.460 0.338 0.000 1.068 83 W HN 0.014 nan 8.180 nan 0.000 0.615 84 A N 1.859 124.888 122.820 0.349 0.000 2.340 84 A HA 0.311 4.631 4.320 -0.000 0.000 0.268 84 A C 0.180 177.859 177.584 0.157 0.000 1.100 84 A CA -0.309 51.873 52.037 0.242 0.000 0.803 84 A CB 0.070 19.173 19.000 0.171 0.000 1.043 84 A HN 0.207 nan 8.150 nan 0.000 0.488 85 D N 0.548 121.026 120.400 0.130 0.000 2.440 85 D HA 0.104 4.744 4.640 -0.000 0.000 0.269 85 D C 0.757 177.102 176.300 0.075 0.000 1.249 85 D CA -0.228 53.828 54.000 0.093 0.000 1.055 85 D CB 0.148 40.996 40.800 0.080 0.000 1.104 85 D HN 0.502 nan 8.370 nan 0.000 0.561 86 E N -0.610 119.624 120.200 0.058 0.000 2.160 86 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 86 E C 1.147 177.777 176.600 0.051 0.000 0.991 86 E CA 0.835 57.264 56.400 0.049 0.000 0.810 86 E CB -0.252 29.470 29.700 0.037 0.000 0.742 86 E HN 0.445 nan 8.360 nan 0.000 0.466 87 N N -0.284 118.445 118.700 0.048 0.000 2.398 87 N HA -0.015 4.724 4.740 -0.000 0.000 0.188 87 N C 1.038 176.576 175.510 0.046 0.000 1.122 87 N CA 0.884 53.960 53.050 0.044 0.000 0.866 87 N CB 1.121 39.629 38.487 0.036 0.000 0.970 87 N HN 0.298 nan 8.380 nan 0.000 0.462 88 G N 0.884 109.715 108.800 0.052 0.000 2.141 88 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.231 88 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.231 88 G C -0.482 174.447 174.900 0.049 0.000 0.984 88 G CA -0.290 44.827 45.100 0.027 0.000 0.660 88 G HN 0.234 nan 8.290 nan 0.000 0.525 89 D N -0.384 120.055 120.400 0.066 0.000 2.225 89 D HA 0.611 5.251 4.640 -0.000 0.000 0.249 89 D C 1.335 177.698 176.300 0.104 0.000 1.052 89 D CA -0.225 53.817 54.000 0.071 0.000 0.909 89 D CB 1.539 42.367 40.800 0.047 0.000 1.186 89 D HN 0.135 nan 8.370 nan 0.000 0.431 90 L N 0.594 121.872 121.223 0.091 0.000 2.966 90 L HA 0.270 4.609 4.340 -0.000 0.000 0.262 90 L C 1.104 177.998 176.870 0.040 0.000 1.165 90 L CA -0.043 54.866 54.840 0.115 0.000 0.978 90 L CB 0.386 42.506 42.059 0.101 0.000 1.337 90 L HN 0.642 nan 8.230 nan 0.000 0.563 91 G N 1.761 110.563 108.800 0.003 0.000 2.782 91 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.228 91 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.228 91 G C -2.606 172.237 174.900 -0.095 0.000 1.372 91 G CA -0.517 44.558 45.100 -0.042 0.000 0.862 91 G HN -0.002 nan 8.290 nan 0.000 0.547 92 P HA 0.354 nan 4.420 nan 0.000 0.220 92 P C 0.920 178.086 177.300 -0.225 0.000 1.806 92 P CA 0.352 63.351 63.100 -0.167 0.000 0.976 92 P CB -0.214 31.388 31.700 -0.163 0.000 1.952 93 V N -1.514 118.251 119.914 -0.248 0.000 3.641 93 V HA 0.066 4.186 4.120 -0.000 0.000 0.286 93 V C 1.549 177.422 176.094 -0.368 0.000 1.027 93 V CA -0.267 61.827 62.300 -0.342 0.000 1.032 93 V CB -0.966 30.673 31.823 -0.306 0.000 1.238 93 V HN 0.104 nan 8.190 nan 0.000 0.439 94 Y N 1.653 121.732 120.300 -0.369 0.000 1.924 94 Y HA -0.356 4.194 4.550 -0.000 0.000 0.194 94 Y C 2.730 178.181 175.900 -0.749 0.000 1.165 94 Y CA 3.111 60.826 58.100 -0.641 0.000 0.921 94 Y CB -1.850 35.907 38.460 -1.172 0.000 0.739 94 Y HN 0.798 nan 8.280 nan 0.000 0.568 95 G N -0.969 107.457 108.800 -0.623 0.000 2.505 95 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.220 95 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.220 95 G C 1.592 176.387 174.900 -0.175 0.000 1.145 95 G CA 1.603 46.429 45.100 -0.458 0.000 0.761 95 G HN 0.408 nan 8.290 nan 0.000 0.571 96 K N 0.074 120.360 120.400 -0.189 0.000 2.097 96 K HA -0.058 4.261 4.320 -0.000 0.000 0.205 96 K C 2.527 179.160 176.600 0.055 0.000 1.050 96 K CA 1.313 57.553 56.287 -0.078 0.000 0.938 96 K CB -0.202 32.227 32.500 -0.117 0.000 0.718 96 K HN 0.214 nan 8.250 nan 0.000 0.442 97 Q N -0.651 119.194 119.800 0.076 0.000 2.123 97 Q HA -0.087 4.252 4.340 -0.000 0.000 0.199 97 Q C 1.928 178.233 176.000 0.507 0.000 0.966 97 Q CA 1.204 57.173 55.803 0.277 0.000 0.845 97 Q CB -0.491 28.402 28.738 0.258 0.000 0.907 97 Q HN 0.419 nan 8.270 nan 0.000 0.439 98 W N 1.224 122.636 121.300 0.188 0.000 2.363 98 W HA -0.090 4.570 4.660 -0.000 0.000 0.296 98 W C 1.908 178.541 176.519 0.190 0.000 1.212 98 W CA 0.803 58.277 57.345 0.215 0.000 1.260 98 W CB -0.179 29.420 29.460 0.232 0.000 1.131 98 W HN 0.128 nan 8.180 nan 0.000 0.530 99 R N -1.393 119.335 120.500 0.379 0.000 2.307 99 R HA 0.362 4.702 4.340 -0.000 0.000 0.200 99 R C 0.503 176.910 176.300 0.178 0.000 0.893 99 R CA 0.843 57.084 56.100 0.235 0.000 1.042 99 R CB 0.083 30.460 30.300 0.128 0.000 1.059 99 R HN 0.001 nan 8.270 nan 0.000 0.530 100 A N 0.146 123.098 122.820 0.220 0.000 3.214 100 A HA 0.092 4.412 4.320 -0.000 0.000 0.203 100 A C -0.956 176.832 177.584 0.341 0.000 0.960 100 A CA -0.666 51.523 52.037 0.254 0.000 1.113 100 A CB -0.244 18.837 19.000 0.134 0.000 1.280 100 A HN 0.312 nan 8.150 nan 0.000 0.573 101 W N 3.278 124.645 121.300 0.111 0.000 2.443 101 W HA 0.229 4.889 4.660 -0.000 0.000 0.335 101 W C -2.935 173.575 176.519 -0.016 0.000 1.382 101 W CA -0.968 56.410 57.345 0.055 0.000 1.305 101 W CB 0.523 30.009 29.460 0.043 0.000 1.283 101 W HN 0.295 nan 8.180 nan 0.000 0.567 102 P HA 0.112 nan 4.420 nan 0.000 0.286 102 P C -0.150 177.113 177.300 -0.061 0.000 1.269 102 P CA 0.133 63.105 63.100 -0.214 0.000 0.787 102 P CB 1.350 32.927 31.700 -0.205 0.000 0.920 103 T N 0.257 114.782 114.554 -0.049 0.000 2.936 103 T HA 0.472 4.822 4.350 -0.000 0.000 0.282 103 T C -1.786 172.903 174.700 -0.018 0.000 1.003 103 T CA -2.059 60.077 62.100 0.061 0.000 1.005 103 T CB 0.422 69.325 68.868 0.058 0.000 1.097 103 T HN 0.073 nan 8.240 nan 0.000 0.532 104 P HA -0.005 nan 4.420 nan 0.000 0.220 104 P C 0.830 178.122 177.300 -0.013 0.000 1.148 104 P CA 0.839 63.936 63.100 -0.005 0.000 0.803 104 P CB -0.068 31.638 31.700 0.011 0.000 0.782 105 D N -1.605 118.788 120.400 -0.012 0.000 2.319 105 D HA 0.117 4.757 4.640 -0.000 0.000 0.230 105 D C 1.264 177.551 176.300 -0.022 0.000 1.094 105 D CA 0.347 54.339 54.000 -0.012 0.000 0.856 105 D CB -0.826 39.971 40.800 -0.005 0.000 0.915 105 D HN 0.221 nan 8.370 nan 0.000 0.517 106 G N 0.480 109.250 108.800 -0.050 0.000 2.141 106 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.242 106 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.242 106 G C 0.241 175.088 174.900 -0.089 0.000 0.982 106 G CA -0.166 44.901 45.100 -0.056 0.000 0.662 106 G HN 0.454 nan 8.290 nan 0.000 0.527 107 R N -0.687 119.741 120.500 -0.121 0.000 2.549 107 R HA 0.648 4.988 4.340 -0.000 0.000 0.267 107 R C -0.597 175.509 176.300 -0.325 0.000 1.045 107 R CA -0.611 55.436 56.100 -0.087 0.000 1.115 107 R CB 0.549 30.840 30.300 -0.015 0.000 1.121 107 R HN 0.418 nan 8.270 nan 0.000 0.543 108 H N 0.584 119.695 119.070 0.069 0.000 2.708 108 H HA 0.288 4.844 4.556 -0.000 0.000 0.320 108 H C -0.587 174.804 175.328 0.105 0.000 0.991 108 H CA -0.499 55.604 56.048 0.093 0.000 1.243 108 H CB 0.963 30.757 29.762 0.052 0.000 1.446 108 H HN 0.154 nan 8.280 nan 0.000 0.502 109 I N 2.388 123.084 120.570 0.210 0.000 2.342 109 I HA 0.045 4.215 4.170 -0.000 0.000 0.291 109 I C 0.420 176.634 176.117 0.162 0.000 1.010 109 I CA -0.642 60.742 61.300 0.139 0.000 1.308 109 I CB 1.053 39.078 38.000 0.040 0.000 1.400 109 I HN 0.655 nan 8.210 nan 0.000 0.488 110 D N 6.219 126.691 120.400 0.121 0.000 2.453 110 D HA 0.125 4.765 4.640 -0.000 0.000 0.223 110 D C 0.984 177.360 176.300 0.127 0.000 1.183 110 D CA -0.015 54.069 54.000 0.140 0.000 0.933 110 D CB 0.718 41.587 40.800 0.114 0.000 1.038 110 D HN 0.448 nan 8.370 nan 0.000 0.513 111 Q N 2.706 122.585 119.800 0.131 0.000 2.224 111 Q HA -0.087 4.253 4.340 -0.000 0.000 0.203 111 Q C 1.607 177.645 176.000 0.063 0.000 0.970 111 Q CA 0.638 56.471 55.803 0.050 0.000 0.865 111 Q CB 0.489 29.230 28.738 0.004 0.000 0.922 111 Q HN 0.606 nan 8.270 nan 0.000 0.445 112 I N 0.350 121.022 120.570 0.171 0.000 2.202 112 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 112 I C 2.103 178.316 176.117 0.160 0.000 1.091 112 I CA 1.409 62.819 61.300 0.183 0.000 1.368 112 I CB -1.282 36.939 38.000 0.368 0.000 1.058 112 I HN 0.164 nan 8.210 nan 0.000 0.410 113 T N 0.765 115.475 114.554 0.260 0.000 2.746 113 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 113 T C 1.919 176.668 174.700 0.081 0.000 1.039 113 T CA 1.971 64.188 62.100 0.196 0.000 1.142 113 T CB -0.305 68.708 68.868 0.241 0.000 0.866 113 T HN 0.341 nan 8.240 nan 0.000 0.444 114 T N 2.351 116.940 114.554 0.059 0.000 2.684 114 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 114 T C 2.298 176.991 174.700 -0.011 0.000 1.036 114 T CA 1.757 63.865 62.100 0.012 0.000 1.148 114 T CB -0.668 68.193 68.868 -0.012 0.000 0.863 114 T HN 0.456 nan 8.240 nan 0.000 0.436 115 V N -0.096 119.806 119.914 -0.021 0.000 2.427 115 V HA -0.031 4.089 4.120 -0.000 0.000 0.248 115 V C 2.345 178.376 176.094 -0.105 0.000 1.051 115 V CA 1.093 63.362 62.300 -0.053 0.000 1.048 115 V CB -1.079 30.721 31.823 -0.037 0.000 0.666 115 V HN 0.206 nan 8.190 nan 0.000 0.456 116 L N 1.771 122.935 121.223 -0.099 0.000 2.046 116 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 116 L C 2.467 179.297 176.870 -0.066 0.000 1.077 116 L CA 1.955 56.729 54.840 -0.109 0.000 0.747 116 L CB -1.640 40.367 42.059 -0.087 0.000 0.896 116 L HN 0.400 nan 8.230 nan 0.000 0.432 117 N N -0.580 118.100 118.700 -0.033 0.000 2.120 117 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 117 N C 1.800 177.293 175.510 -0.029 0.000 1.024 117 N CA 1.196 54.234 53.050 -0.020 0.000 0.852 117 N CB -0.211 38.274 38.487 -0.003 0.000 1.003 117 N HN 0.503 nan 8.380 nan 0.000 0.424 118 Q N 0.204 119.984 119.800 -0.033 0.000 2.119 118 Q HA 0.013 4.352 4.340 -0.000 0.000 0.201 118 Q C 2.139 178.115 176.000 -0.040 0.000 0.972 118 Q CA 0.798 56.582 55.803 -0.031 0.000 0.847 118 Q CB -0.109 28.615 28.738 -0.024 0.000 0.903 118 Q HN 0.348 nan 8.270 nan 0.000 0.433 119 L N 0.433 121.618 121.223 -0.063 0.000 2.141 119 L HA -0.182 4.157 4.340 -0.000 0.000 0.209 119 L C 2.161 178.998 176.870 -0.054 0.000 1.094 119 L CA 1.197 55.995 54.840 -0.069 0.000 0.763 119 L CB -0.188 41.797 42.059 -0.123 0.000 0.908 119 L HN 0.121 nan 8.230 nan 0.000 0.437 120 K N -0.384 119.987 120.400 -0.049 0.000 2.116 120 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 120 K C 1.528 178.110 176.600 -0.029 0.000 1.052 120 K CA 0.991 57.257 56.287 -0.036 0.000 0.952 120 K CB 0.025 32.507 32.500 -0.030 0.000 0.729 120 K HN 0.278 nan 8.250 nan 0.000 0.446 121 N N 0.295 118.978 118.700 -0.027 0.000 2.322 121 N HA -0.051 4.689 4.740 -0.000 0.000 0.181 121 N C -0.325 175.171 175.510 -0.024 0.000 1.088 121 N CA 0.683 53.719 53.050 -0.022 0.000 0.885 121 N CB 0.722 39.198 38.487 -0.018 0.000 1.013 121 N HN 0.072 nan 8.380 nan 0.000 0.472 122 D N 0.175 120.558 120.400 -0.028 0.000 2.968 122 D HA 0.166 4.806 4.640 -0.000 0.000 0.301 122 D C -1.962 174.317 176.300 -0.036 0.000 1.226 122 D CA -1.399 52.584 54.000 -0.030 0.000 0.746 122 D CB 0.839 41.624 40.800 -0.025 0.000 1.278 122 D HN -0.084 nan 8.370 nan 0.000 0.544 123 P HA -0.092 nan 4.420 nan 0.000 0.221 123 P C 0.507 177.755 177.300 -0.086 0.000 1.145 123 P CA 0.793 63.857 63.100 -0.059 0.000 0.795 123 P CB 0.538 32.200 31.700 -0.064 0.000 0.775 124 D N -0.525 119.828 120.400 -0.078 0.000 2.347 124 D HA -0.019 4.621 4.640 -0.000 0.000 0.213 124 D C 0.857 177.122 176.300 -0.058 0.000 0.985 124 D CA 0.427 54.371 54.000 -0.093 0.000 0.879 124 D CB -0.469 40.291 40.800 -0.065 0.000 0.919 124 D HN 0.088 nan 8.370 nan 0.000 0.526 125 S N 0.270 115.950 115.700 -0.034 0.000 2.599 125 S HA -0.079 4.391 4.470 -0.000 0.000 0.303 125 S C 1.033 175.643 174.600 0.016 0.000 1.267 125 S CA 0.011 58.206 58.200 -0.010 0.000 1.055 125 S CB 0.412 63.609 63.200 -0.005 0.000 0.790 125 S HN 0.107 nan 8.310 nan 0.000 0.500 126 R N 2.282 122.795 120.500 0.021 0.000 2.426 126 R HA 0.179 4.519 4.340 -0.000 0.000 0.263 126 R C 0.842 177.158 176.300 0.027 0.000 0.961 126 R CA 0.035 56.163 56.100 0.048 0.000 1.086 126 R CB 0.099 30.423 30.300 0.040 0.000 1.186 126 R HN 0.642 nan 8.270 nan 0.000 0.537 127 R N 0.044 120.551 120.500 0.012 0.000 2.668 127 R HA 0.276 4.616 4.340 -0.000 0.000 0.435 127 R C -0.509 175.788 176.300 -0.005 0.000 1.059 127 R CA -0.315 55.776 56.100 -0.015 0.000 1.073 127 R CB 0.082 30.357 30.300 -0.042 0.000 1.401 127 R HN 0.054 nan 8.270 nan 0.000 0.590 128 I N 2.446 123.045 120.570 0.048 0.000 2.227 128 I HA 0.256 4.426 4.170 -0.000 0.000 0.297 128 I C -0.244 175.945 176.117 0.121 0.000 1.173 128 I CA -0.012 61.344 61.300 0.094 0.000 1.356 128 I CB 0.077 38.175 38.000 0.162 0.000 1.485 128 I HN 0.226 nan 8.210 nan 0.000 0.604 129 I N 4.899 125.470 120.570 0.001 0.000 2.689 129 I HA 0.484 4.654 4.170 -0.000 0.000 0.299 129 I C -0.609 175.374 176.117 -0.223 0.000 1.059 129 I CA -0.982 60.257 61.300 -0.103 0.000 1.055 129 I CB 2.834 40.754 38.000 -0.134 0.000 1.243 129 I HN -0.028 nan 8.210 nan 0.000 0.425 130 V N 3.491 123.118 119.914 -0.478 0.000 2.531 130 V HA 0.426 4.546 4.120 -0.000 0.000 0.301 130 V C -0.379 175.479 176.094 -0.393 0.000 1.034 130 V CA -0.430 61.498 62.300 -0.621 0.000 0.865 130 V CB 1.806 32.878 31.823 -1.252 0.000 0.995 130 V HN 0.750 nan 8.190 nan 0.000 0.424 131 S N 3.079 118.734 115.700 -0.076 0.000 2.500 131 S HA 0.750 5.220 4.470 -0.000 0.000 0.301 131 S C 0.577 175.490 174.600 0.520 0.000 1.092 131 S CA 0.236 58.581 58.200 0.242 0.000 1.030 131 S CB 1.907 65.224 63.200 0.193 0.000 1.031 131 S HN 0.985 nan 8.310 nan 0.000 0.483 132 A N 4.151 127.339 122.820 0.613 0.000 2.390 132 A HA 0.264 4.584 4.320 -0.000 0.000 0.232 132 A C 0.389 178.198 177.584 0.375 0.000 1.233 132 A CA -0.465 51.891 52.037 0.531 0.000 0.907 132 A CB 0.021 19.344 19.000 0.539 0.000 0.967 132 A HN 0.853 nan 8.150 nan 0.000 0.512 133 W N 2.348 123.843 121.300 0.325 0.000 1.864 133 W HA 0.232 4.892 4.660 -0.000 0.000 0.425 133 W C -0.576 176.043 176.519 0.165 0.000 0.791 133 W CA -0.575 56.892 57.345 0.202 0.000 1.650 133 W CB 0.085 29.684 29.460 0.232 0.000 1.791 133 W HN 0.226 nan 8.180 nan 0.000 0.266 134 N N 3.302 121.807 118.700 -0.324 0.000 2.558 134 N HA 0.034 4.774 4.740 -0.000 0.000 0.233 134 N C 0.904 176.100 175.510 -0.524 0.000 1.038 134 N CA 0.039 52.693 53.050 -0.661 0.000 0.934 134 N CB 1.090 38.847 38.487 -1.217 0.000 1.175 134 N HN 0.107 nan 8.380 nan 0.000 0.512 135 V N 3.036 122.773 119.914 -0.295 0.000 2.324 135 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 135 V C 2.269 178.222 176.094 -0.236 0.000 1.060 135 V CA 2.332 64.484 62.300 -0.247 0.000 1.042 135 V CB -0.860 30.963 31.823 0.001 0.000 0.650 135 V HN 0.714 nan 8.190 nan 0.000 0.450 136 G N -0.922 107.750 108.800 -0.213 0.000 2.534 136 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.217 136 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.217 136 G C 1.331 176.096 174.900 -0.225 0.000 1.128 136 G CA 0.392 45.383 45.100 -0.181 0.000 0.784 136 G HN 0.566 nan 8.290 nan 0.000 0.542 137 E N -0.164 119.846 120.200 -0.316 0.000 2.481 137 E HA 0.187 4.537 4.350 -0.000 0.000 0.198 137 E C 2.282 178.704 176.600 -0.297 0.000 1.027 137 E CA -0.326 55.895 56.400 -0.299 0.000 0.900 137 E CB 0.277 29.754 29.700 -0.371 0.000 0.993 137 E HN 0.387 nan 8.360 nan 0.000 0.482 138 L N 1.334 122.347 121.223 -0.350 0.000 2.013 138 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 138 L C 1.847 178.585 176.870 -0.220 0.000 1.073 138 L CA 1.366 55.990 54.840 -0.361 0.000 0.753 138 L CB -0.424 41.379 42.059 -0.426 0.000 0.890 138 L HN -0.000 nan 8.230 nan 0.000 0.432 139 D N -0.069 120.235 120.400 -0.159 0.000 2.182 139 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 139 D C 2.106 178.357 176.300 -0.081 0.000 0.986 139 D CA 1.050 54.993 54.000 -0.095 0.000 0.847 139 D CB -0.122 40.637 40.800 -0.069 0.000 0.942 139 D HN 0.222 nan 8.370 nan 0.000 0.467 140 K N -0.212 120.126 120.400 -0.103 0.000 2.365 140 K HA 0.102 4.422 4.320 -0.000 0.000 0.197 140 K C 0.968 177.523 176.600 -0.076 0.000 1.042 140 K CA 0.025 56.265 56.287 -0.079 0.000 0.987 140 K CB 0.146 32.590 32.500 -0.092 0.000 0.779 140 K HN 0.283 nan 8.250 nan 0.000 0.484 141 M N 0.110 119.641 119.600 -0.115 0.000 2.243 141 M HA 0.063 4.543 4.480 -0.000 0.000 0.341 141 M C 1.452 177.726 176.300 -0.044 0.000 1.130 141 M CA -0.166 55.066 55.300 -0.113 0.000 1.162 141 M CB 1.158 33.639 32.600 -0.198 0.000 1.497 141 M HN 0.008 nan 8.290 nan 0.000 0.456 142 A N 4.096 126.928 122.820 0.019 0.000 1.972 142 A HA 0.055 4.375 4.320 -0.000 0.000 0.219 142 A C 0.677 178.245 177.584 -0.025 0.000 1.169 142 A CA 1.267 53.376 52.037 0.119 0.000 0.635 142 A CB -0.379 18.795 19.000 0.290 0.000 0.810 142 A HN 0.798 nan 8.150 nan 0.000 0.446 143 L N -5.918 115.200 121.223 -0.174 0.000 2.582 143 L HA 0.831 5.170 4.340 -0.000 0.000 0.257 143 L C -0.381 176.361 176.870 -0.214 0.000 0.974 143 L CA -0.942 53.725 54.840 -0.289 0.000 0.851 143 L CB 1.527 43.164 42.059 -0.703 0.000 1.424 143 L HN 0.069 nan 8.230 nan 0.000 0.412 144 A N 1.979 124.710 122.820 -0.147 0.000 2.407 144 A HA 0.677 4.996 4.320 -0.000 0.000 0.248 144 A C -2.296 175.257 177.584 -0.052 0.000 1.082 144 A CA -1.167 50.783 52.037 -0.146 0.000 0.785 144 A CB -0.629 18.366 19.000 -0.009 0.000 1.020 144 A HN 0.621 nan 8.150 nan 0.000 0.489 145 P HA 0.115 nan 4.420 nan 0.000 0.264 145 P C 0.293 177.777 177.300 0.307 0.000 1.193 145 P CA -0.153 62.885 63.100 -0.103 0.000 0.763 145 P CB 0.499 32.127 31.700 -0.120 0.000 0.810 146 C N 1.782 121.300 119.300 0.362 0.000 2.505 146 C HA -0.023 4.437 4.460 -0.000 0.000 0.279 146 C C 1.245 176.494 174.990 0.431 0.000 1.316 146 C CA 0.505 59.759 59.018 0.394 0.000 1.720 146 C CB -1.736 26.256 27.740 0.421 0.000 2.050 146 C HN 0.683 nan 8.230 nan 0.000 0.493 147 H N -0.524 118.876 119.070 0.550 0.000 2.908 147 H HA 0.622 5.177 4.556 -0.000 0.000 0.269 147 H C 0.651 176.333 175.328 0.590 0.000 1.303 147 H CA 0.180 56.490 56.048 0.438 0.000 1.341 147 H CB 0.337 30.356 29.762 0.429 0.000 1.519 147 H HN 0.199 nan 8.280 nan 0.000 0.505 148 A N 4.137 127.233 122.820 0.460 0.000 1.935 148 A HA 0.195 4.515 4.320 -0.000 0.000 0.214 148 A C 0.365 178.344 177.584 0.659 0.000 1.178 148 A CA 0.661 53.023 52.037 0.543 0.000 0.640 148 A CB -0.224 19.020 19.000 0.407 0.000 0.825 148 A HN 0.763 nan 8.150 nan 0.000 0.447 149 F N -3.008 117.201 119.950 0.432 0.000 2.703 149 F HA 0.617 5.144 4.527 -0.000 0.000 0.308 149 F C -1.439 174.555 175.800 0.324 0.000 1.126 149 F CA -1.980 56.200 58.000 0.301 0.000 0.959 149 F CB 0.872 39.960 39.000 0.146 0.000 1.297 149 F HN 0.140 nan 8.300 nan 0.000 0.441 150 F N 0.466 120.590 119.950 0.291 0.000 2.631 150 F HA 0.687 5.214 4.527 -0.000 0.000 0.308 150 F C -1.513 174.271 175.800 -0.026 0.000 1.097 150 F CA -0.983 57.036 58.000 0.032 0.000 0.952 150 F CB 1.827 40.754 39.000 -0.121 0.000 1.307 150 F HN 0.919 nan 8.300 nan 0.000 0.450 151 Q N 1.907 121.720 119.800 0.022 0.000 2.394 151 Q HA 0.646 4.986 4.340 -0.000 0.000 0.273 151 Q C -2.138 173.779 176.000 -0.140 0.000 1.089 151 Q CA -0.642 55.139 55.803 -0.037 0.000 0.812 151 Q CB 2.288 31.060 28.738 0.057 0.000 1.353 151 Q HN 0.714 nan 8.270 nan 0.000 0.438 152 F N 1.775 121.824 119.950 0.166 0.000 2.497 152 F HA 0.602 5.129 4.527 -0.000 0.000 0.331 152 F C -0.692 175.244 175.800 0.226 0.000 1.060 152 F CA -0.522 57.593 58.000 0.193 0.000 0.989 152 F CB 1.450 40.539 39.000 0.148 0.000 1.245 152 F HN 0.546 nan 8.300 nan 0.000 0.486 153 Y N 0.197 120.657 120.300 0.266 0.000 2.521 153 Y HA 0.667 5.217 4.550 -0.000 0.000 0.332 153 Y C -2.119 173.856 175.900 0.124 0.000 1.121 153 Y CA -1.139 57.047 58.100 0.144 0.000 1.037 153 Y CB 1.452 39.968 38.460 0.093 0.000 1.330 153 Y HN 0.344 nan 8.280 nan 0.000 0.452 154 V N 4.642 124.365 119.914 -0.319 0.000 2.487 154 V HA 0.957 5.077 4.120 -0.000 0.000 0.298 154 V C -0.762 175.084 176.094 -0.413 0.000 1.028 154 V CA -0.147 62.024 62.300 -0.214 0.000 0.860 154 V CB 1.218 32.969 31.823 -0.120 0.000 0.991 154 V HN 1.003 nan 8.190 nan 0.000 0.427 155 A N 2.866 125.586 122.820 -0.167 0.000 2.488 155 A HA 0.705 5.025 4.320 -0.000 0.000 0.295 155 A C -0.421 177.164 177.584 0.001 0.000 1.045 155 A CA -0.511 51.466 52.037 -0.100 0.000 0.703 155 A CB 1.083 20.088 19.000 0.009 0.000 1.271 155 A HN 0.850 nan 8.150 nan 0.000 0.400 156 D N 1.516 121.911 120.400 -0.009 0.000 2.689 156 D HA -0.191 4.448 4.640 -0.000 0.000 0.237 156 D C 1.157 177.465 176.300 0.012 0.000 1.148 156 D CA 2.724 56.730 54.000 0.009 0.000 0.656 156 D CB -1.298 39.518 40.800 0.027 0.000 1.050 156 D HN 2.197 nan 8.370 nan 0.000 0.426 157 G N -0.575 108.226 108.800 0.001 0.000 2.168 157 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.263 157 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.263 157 G C 0.232 175.143 174.900 0.018 0.000 0.977 157 G CA 0.934 46.038 45.100 0.005 0.000 0.659 157 G HN 0.516 nan 8.290 nan 0.000 0.533 158 K N -0.600 119.819 120.400 0.032 0.000 2.270 158 K HA 0.672 4.992 4.320 -0.000 0.000 0.255 158 K C -0.679 175.972 176.600 0.085 0.000 0.936 158 K CA -1.091 55.229 56.287 0.056 0.000 0.809 158 K CB 2.299 34.844 32.500 0.075 0.000 1.131 158 K HN 0.079 nan 8.250 nan 0.000 0.427 159 L N 1.803 123.082 121.223 0.094 0.000 2.275 159 L HA 0.349 4.689 4.340 -0.000 0.000 0.288 159 L C -0.762 176.242 176.870 0.223 0.000 1.046 159 L CA 0.456 55.389 54.840 0.155 0.000 0.805 159 L CB 1.322 43.454 42.059 0.121 0.000 1.193 159 L HN 0.531 nan 8.230 nan 0.000 0.426 160 S N 3.279 119.167 115.700 0.312 0.000 2.648 160 S HA 0.748 5.218 4.470 -0.000 0.000 0.305 160 S C -1.338 173.454 174.600 0.321 0.000 1.094 160 S CA -0.588 57.782 58.200 0.283 0.000 0.983 160 S CB 1.673 65.011 63.200 0.229 0.000 1.101 160 S HN 0.838 nan 8.310 nan 0.000 0.514 161 C N 1.895 121.335 119.300 0.232 0.000 2.811 161 C HA 0.628 5.088 4.460 -0.000 0.000 0.352 161 C C -1.317 173.724 174.990 0.084 0.000 1.098 161 C CA -0.366 58.712 59.018 0.102 0.000 1.295 161 C CB 0.911 28.699 27.740 0.081 0.000 1.758 161 C HN 0.973 nan 8.230 nan 0.000 0.488 162 Q N 3.572 123.349 119.800 -0.039 0.000 2.316 162 Q HA 0.738 5.078 4.340 -0.000 0.000 0.264 162 Q C -1.529 174.417 176.000 -0.089 0.000 0.987 162 Q CA -0.629 55.098 55.803 -0.127 0.000 0.852 162 Q CB 1.764 30.422 28.738 -0.133 0.000 1.287 162 Q HN 0.800 nan 8.270 nan 0.000 0.448 163 L N 4.216 125.312 121.223 -0.212 0.000 2.329 163 L HA 0.469 4.809 4.340 -0.000 0.000 0.279 163 L C -1.926 174.670 176.870 -0.457 0.000 1.014 163 L CA -0.531 54.153 54.840 -0.259 0.000 0.814 163 L CB 1.421 43.296 42.059 -0.306 0.000 1.257 163 L HN 0.698 nan 8.230 nan 0.000 0.424 164 Y N 4.014 123.915 120.300 -0.666 0.000 2.353 164 Y HA 0.468 5.018 4.550 -0.000 0.000 0.340 164 Y C -0.451 175.097 175.900 -0.588 0.000 0.972 164 Y CA -0.117 57.461 58.100 -0.870 0.000 1.157 164 Y CB 1.012 38.517 38.460 -1.591 0.000 1.157 164 Y HN 0.740 nan 8.280 nan 0.000 0.495 165 Q N 6.763 126.030 119.800 -0.888 0.000 2.368 165 Q HA 0.273 4.613 4.340 -0.000 0.000 0.263 165 Q C 0.709 176.460 176.000 -0.415 0.000 1.009 165 Q CA -0.728 54.857 55.803 -0.364 0.000 0.818 165 Q CB 0.895 29.575 28.738 -0.097 0.000 1.239 165 Q HN 0.960 nan 8.270 nan 0.000 0.464 166 R N 1.451 121.914 120.500 -0.062 0.000 2.148 166 R HA 0.062 4.402 4.340 -0.000 0.000 0.227 166 R C 0.248 176.618 176.300 0.116 0.000 1.103 166 R CA 0.825 56.964 56.100 0.064 0.000 0.983 166 R CB 0.253 30.642 30.300 0.149 0.000 0.874 166 R HN 0.308 nan 8.270 nan 0.000 0.451 167 S N -0.435 115.367 115.700 0.170 0.000 2.614 167 S HA 0.404 4.874 4.470 -0.000 0.000 0.275 167 S C -1.627 173.119 174.600 0.243 0.000 1.161 167 S CA -0.826 57.531 58.200 0.262 0.000 0.969 167 S CB 1.776 65.173 63.200 0.327 0.000 1.059 167 S HN 0.370 nan 8.310 nan 0.000 0.482 168 C N 4.743 124.097 119.300 0.089 0.000 2.397 168 C HA 0.610 5.070 4.460 -0.000 0.000 0.325 168 C C -0.830 173.888 174.990 -0.454 0.000 1.201 168 C CA -0.607 58.422 59.018 0.018 0.000 1.377 168 C CB 0.795 28.684 27.740 0.247 0.000 2.038 168 C HN 0.948 nan 8.230 nan 0.000 0.457 169 D N 4.565 124.910 120.400 -0.091 0.000 2.393 169 D HA 0.149 4.788 4.640 -0.000 0.000 0.232 169 D C 1.171 177.530 176.300 0.099 0.000 1.192 169 D CA 0.100 54.151 54.000 0.085 0.000 0.882 169 D CB 1.289 42.373 40.800 0.473 0.000 1.038 169 D HN 0.487 nan 8.370 nan 0.000 0.499 170 V N 4.623 124.539 119.914 0.004 0.000 2.332 170 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 170 V C 2.019 178.191 176.094 0.129 0.000 1.055 170 V CA 1.483 63.773 62.300 -0.017 0.000 1.038 170 V CB -0.741 31.000 31.823 -0.136 0.000 0.651 170 V HN 0.540 nan 8.190 nan 0.000 0.450 171 F N -0.465 119.566 119.950 0.136 0.000 2.074 171 F HA -0.091 4.436 4.527 -0.000 0.000 0.293 171 F C 2.052 177.907 175.800 0.091 0.000 1.116 171 F CA 1.640 59.724 58.000 0.139 0.000 1.212 171 F CB -0.139 38.947 39.000 0.142 0.000 0.998 171 F HN 0.015 nan 8.300 nan 0.000 0.471 172 L N -0.120 121.301 121.223 0.330 0.000 2.095 172 L HA 0.144 4.484 4.340 -0.000 0.000 0.204 172 L C 2.495 179.489 176.870 0.206 0.000 1.080 172 L CA 1.995 56.977 54.840 0.236 0.000 0.759 172 L CB -1.492 40.784 42.059 0.362 0.000 0.914 172 L HN 0.288 nan 8.230 nan 0.000 0.439 173 G N -1.842 107.091 108.800 0.222 0.000 2.576 173 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.210 173 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.210 173 G C 1.513 176.477 174.900 0.106 0.000 1.143 173 G CA 0.384 45.629 45.100 0.243 0.000 0.819 173 G HN 0.249 nan 8.290 nan 0.000 0.534 174 L N 1.975 123.202 121.223 0.007 0.000 2.021 174 L HA -0.017 4.323 4.340 -0.000 0.000 0.215 174 L C -0.011 176.703 176.870 -0.261 0.000 1.074 174 L CA 2.205 56.971 54.840 -0.123 0.000 0.760 174 L CB -1.055 40.907 42.059 -0.161 0.000 0.889 174 L HN 0.089 nan 8.230 nan 0.000 0.433 175 P HA -0.190 nan 4.420 nan 0.000 0.216 175 P C 1.542 178.511 177.300 -0.552 0.000 1.153 175 P CA 1.751 64.425 63.100 -0.709 0.000 0.858 175 P CB -0.199 30.892 31.700 -1.015 0.000 0.789 176 F N -0.628 119.224 119.950 -0.163 0.000 2.234 176 F HA -0.053 4.474 4.527 -0.000 0.000 0.296 176 F C 2.009 177.759 175.800 -0.084 0.000 1.089 176 F CA 1.017 58.953 58.000 -0.107 0.000 1.343 176 F CB -1.804 37.166 39.000 -0.050 0.000 1.040 176 F HN -0.067 nan 8.300 nan 0.000 0.498 177 N N 0.762 119.529 118.700 0.111 0.000 2.058 177 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 177 N C 1.901 177.454 175.510 0.072 0.000 1.037 177 N CA 1.579 54.704 53.050 0.124 0.000 0.848 177 N CB -0.346 38.266 38.487 0.209 0.000 1.021 177 N HN 0.139 nan 8.380 nan 0.000 0.422 178 I N 1.065 121.596 120.570 -0.066 0.000 2.127 178 I HA -0.313 3.857 4.170 -0.000 0.000 0.241 178 I C 2.475 178.368 176.117 -0.372 0.000 1.075 178 I CA 1.214 62.402 61.300 -0.187 0.000 1.334 178 I CB -0.482 37.289 38.000 -0.381 0.000 1.040 178 I HN 0.194 nan 8.210 nan 0.000 0.405 179 A N -0.277 122.368 122.820 -0.292 0.000 1.908 179 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 179 A C 2.484 180.008 177.584 -0.101 0.000 1.181 179 A CA 2.313 54.230 52.037 -0.200 0.000 0.627 179 A CB -0.925 18.079 19.000 0.006 0.000 0.818 179 A HN 0.418 nan 8.150 nan 0.000 0.445 180 S N -1.587 114.047 115.700 -0.110 0.000 2.359 180 S HA -0.220 4.250 4.470 -0.000 0.000 0.222 180 S C 1.912 176.304 174.600 -0.347 0.000 1.038 180 S CA 1.909 59.995 58.200 -0.190 0.000 1.051 180 S CB -0.553 62.535 63.200 -0.186 0.000 0.944 180 S HN 0.617 nan 8.310 nan 0.000 0.433 181 Y N 1.495 121.568 120.300 -0.379 0.000 2.293 181 Y HA 0.056 4.606 4.550 -0.000 0.000 0.291 181 Y C 2.622 178.189 175.900 -0.555 0.000 1.137 181 Y CA 0.814 58.589 58.100 -0.542 0.000 1.202 181 Y CB -0.651 37.303 38.460 -0.842 0.000 0.990 181 Y HN 0.377 nan 8.280 nan 0.000 0.537 182 A N -0.307 122.210 122.820 -0.505 0.000 1.902 182 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 182 A C 2.157 179.817 177.584 0.127 0.000 1.181 182 A CA 1.557 53.422 52.037 -0.288 0.000 0.623 182 A CB -1.034 17.596 19.000 -0.616 0.000 0.818 182 A HN 0.416 nan 8.150 nan 0.000 0.443 183 L N -0.846 120.459 121.223 0.136 0.000 2.012 183 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 183 L C 2.325 179.209 176.870 0.023 0.000 1.073 183 L CA 1.940 56.837 54.840 0.095 0.000 0.748 183 L CB -0.503 41.451 42.059 -0.174 0.000 0.891 183 L HN 0.404 nan 8.230 nan 0.000 0.431 184 L N -1.418 119.771 121.223 -0.057 0.000 2.083 184 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 184 L C 2.339 179.269 176.870 0.099 0.000 1.083 184 L CA 1.678 56.508 54.840 -0.016 0.000 0.752 184 L CB -0.555 41.467 42.059 -0.062 0.000 0.899 184 L HN 0.105 nan 8.230 nan 0.000 0.433 185 V N -0.501 119.503 119.914 0.150 0.000 2.287 185 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 185 V C 2.547 178.707 176.094 0.109 0.000 1.053 185 V CA 2.052 64.472 62.300 0.199 0.000 1.027 185 V CB -1.029 30.904 31.823 0.183 0.000 0.646 185 V HN 0.569 nan 8.190 nan 0.000 0.447 186 H N -0.684 118.445 119.070 0.097 0.000 2.352 186 H HA -0.151 4.405 4.556 -0.000 0.000 0.299 186 H C 2.396 177.752 175.328 0.047 0.000 1.097 186 H CA 2.169 58.273 56.048 0.092 0.000 1.311 186 H CB -0.099 29.737 29.762 0.122 0.000 1.377 186 H HN 0.388 nan 8.280 nan 0.000 0.504 187 M N -0.421 119.233 119.600 0.090 0.000 2.132 187 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 187 M C 2.472 178.766 176.300 -0.009 0.000 1.065 187 M CA 1.270 56.515 55.300 -0.091 0.000 1.122 187 M CB -0.058 32.307 32.600 -0.391 0.000 1.365 187 M HN 0.138 nan 8.290 nan 0.000 0.411 188 M N 0.018 119.608 119.600 -0.017 0.000 2.117 188 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 188 M C 2.524 178.798 176.300 -0.043 0.000 1.065 188 M CA 1.779 57.036 55.300 -0.070 0.000 1.114 188 M CB -1.374 31.120 32.600 -0.176 0.000 1.361 188 M HN 0.365 nan 8.290 nan 0.000 0.408 189 A N -0.160 122.658 122.820 -0.003 0.000 1.877 189 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 189 A C 2.146 179.746 177.584 0.027 0.000 1.186 189 A CA 1.980 54.019 52.037 0.004 0.000 0.620 189 A CB -0.903 18.095 19.000 -0.003 0.000 0.822 189 A HN 0.613 nan 8.150 nan 0.000 0.443 190 Q N -1.093 118.748 119.800 0.067 0.000 2.096 190 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 190 Q C 2.040 178.083 176.000 0.073 0.000 0.982 190 Q CA 1.722 57.581 55.803 0.093 0.000 0.850 190 Q CB -0.143 28.695 28.738 0.167 0.000 0.901 190 Q HN 0.615 nan 8.270 nan 0.000 0.422 191 Q N -0.881 118.964 119.800 0.074 0.000 2.291 191 Q HA -0.073 4.267 4.340 -0.000 0.000 0.205 191 Q C 1.515 177.514 176.000 -0.003 0.000 0.970 191 Q CA 0.802 56.628 55.803 0.038 0.000 0.876 191 Q CB 0.125 28.884 28.738 0.035 0.000 0.935 191 Q HN 0.441 nan 8.270 nan 0.000 0.455 192 C N 0.919 120.211 119.300 -0.014 0.000 2.974 192 C HA 0.113 4.573 4.460 -0.000 0.000 0.282 192 C C -0.064 174.918 174.990 -0.013 0.000 1.292 192 C CA -0.698 58.304 59.018 -0.026 0.000 1.710 192 C CB -0.473 27.237 27.740 -0.050 0.000 2.036 192 C HN 0.446 nan 8.230 nan 0.000 0.629 193 D N 1.293 121.693 120.400 0.001 0.000 2.689 193 D HA -0.153 4.487 4.640 -0.000 0.000 0.237 193 D C -0.338 175.965 176.300 0.004 0.000 1.148 193 D CA 0.918 54.921 54.000 0.006 0.000 0.656 193 D CB -1.018 39.783 40.800 0.001 0.000 1.050 193 D HN 0.477 nan 8.370 nan 0.000 0.426 194 L N -0.228 120.999 121.223 0.006 0.000 2.323 194 L HA 0.385 4.725 4.340 -0.000 0.000 0.265 194 L C 0.989 177.867 176.870 0.013 0.000 1.012 194 L CA -1.042 53.802 54.840 0.007 0.000 0.820 194 L CB 1.718 43.780 42.059 0.004 0.000 1.334 194 L HN -0.223 nan 8.230 nan 0.000 0.427 195 E N 0.832 121.041 120.200 0.016 0.000 2.342 195 E HA 0.295 4.644 4.350 -0.000 0.000 0.257 195 E C -0.677 175.922 176.600 -0.002 0.000 1.150 195 E CA -0.454 55.955 56.400 0.015 0.000 0.926 195 E CB 1.897 31.612 29.700 0.025 0.000 1.074 195 E HN 0.339 nan 8.360 nan 0.000 0.449 196 V N -1.131 118.760 119.914 -0.038 0.000 2.546 196 V HA 0.685 4.805 4.120 -0.000 0.000 0.284 196 V C 0.606 176.706 176.094 0.010 0.000 1.050 196 V CA -0.017 62.236 62.300 -0.078 0.000 0.981 196 V CB 1.014 32.651 31.823 -0.310 0.000 0.990 196 V HN 0.667 nan 8.190 nan 0.000 0.474 197 G N 3.074 111.909 108.800 0.058 0.000 3.365 197 G HA2 0.390 4.350 3.960 -0.000 0.000 0.185 197 G HA3 0.390 4.350 3.960 -0.000 0.000 0.185 197 G C -0.644 174.323 174.900 0.112 0.000 1.565 197 G CA -0.348 44.810 45.100 0.097 0.000 0.984 197 G HN 0.719 nan 8.290 nan 0.000 0.604 198 D N -0.495 119.982 120.400 0.129 0.000 2.228 198 D HA 0.445 5.085 4.640 -0.000 0.000 0.247 198 D C -1.396 175.035 176.300 0.218 0.000 0.995 198 D CA -0.291 53.792 54.000 0.137 0.000 0.903 198 D CB 2.331 43.163 40.800 0.052 0.000 1.205 198 D HN 0.058 nan 8.370 nan 0.000 0.459 199 F N 2.017 122.043 119.950 0.126 0.000 2.388 199 F HA 0.366 4.893 4.527 -0.000 0.000 0.358 199 F C -1.032 174.873 175.800 0.175 0.000 1.122 199 F CA -0.825 57.261 58.000 0.143 0.000 1.056 199 F CB 0.783 39.877 39.000 0.156 0.000 1.155 199 F HN -0.038 nan 8.300 nan 0.000 0.461 200 V N 7.148 126.747 119.914 -0.525 0.000 2.370 200 V HA 0.117 4.237 4.120 -0.000 0.000 0.279 200 V C -0.905 174.688 176.094 -0.834 0.000 1.029 200 V CA -0.655 61.327 62.300 -0.530 0.000 0.870 200 V CB 0.935 32.568 31.823 -0.316 0.000 0.984 200 V HN 0.837 nan 8.190 nan 0.000 0.451 201 W N 4.834 125.679 121.300 -0.759 0.000 2.391 201 W HA 0.624 5.284 4.660 -0.000 0.000 0.311 201 W C -0.116 176.202 176.519 -0.335 0.000 1.087 201 W CA -0.095 56.917 57.345 -0.555 0.000 1.209 201 W CB 1.496 30.837 29.460 -0.198 0.000 1.273 201 W HN 0.526 nan 8.180 nan 0.000 0.482 202 T N 4.929 118.798 114.554 -1.141 0.000 2.824 202 T HA 0.630 4.980 4.350 -0.000 0.000 0.282 202 T C -0.159 173.451 174.700 -1.816 0.000 0.993 202 T CA -0.496 60.943 62.100 -1.103 0.000 0.967 202 T CB 1.392 69.868 68.868 -0.654 0.000 0.960 202 T HN 0.584 nan 8.240 nan 0.000 0.441 203 G N 0.841 108.715 108.800 -1.544 0.000 2.448 203 G HA2 0.622 4.581 3.960 -0.000 0.000 0.324 203 G HA3 0.622 4.581 3.960 -0.000 0.000 0.324 203 G C 0.421 174.844 174.900 -0.797 0.000 1.203 203 G CA -0.555 43.800 45.100 -1.241 0.000 0.954 203 G HN 0.822 nan 8.290 nan 0.000 0.480 204 G N -0.106 108.314 108.800 -0.633 0.000 3.199 204 G HA2 0.215 4.174 3.960 -0.000 0.000 0.184 204 G HA3 0.215 4.174 3.960 -0.000 0.000 0.184 204 G C -0.153 174.780 174.900 0.056 0.000 1.974 204 G CA -0.002 44.903 45.100 -0.325 0.000 0.885 204 G HN 0.573 nan 8.290 nan 0.000 0.575 205 D N 1.382 121.977 120.400 0.325 0.000 2.359 205 D HA 0.264 4.904 4.640 -0.000 0.000 0.250 205 D C -0.526 175.954 176.300 0.300 0.000 1.264 205 D CA 0.181 54.414 54.000 0.389 0.000 0.911 205 D CB 0.038 41.046 40.800 0.347 0.000 1.056 205 D HN -0.020 nan 8.370 nan 0.000 0.499 206 T N 4.757 119.433 114.554 0.203 0.000 2.756 206 T HA 0.428 4.778 4.350 -0.000 0.000 0.290 206 T C -0.414 174.305 174.700 0.031 0.000 0.985 206 T CA -0.627 61.508 62.100 0.058 0.000 0.955 206 T CB 0.579 69.511 68.868 0.107 0.000 0.930 206 T HN 0.508 nan 8.240 nan 0.000 0.451 207 H N 0.831 119.908 119.070 0.012 0.000 2.985 207 H HA 0.775 5.331 4.556 -0.000 0.000 0.360 207 H C -1.490 173.793 175.328 -0.074 0.000 1.221 207 H CA -1.404 54.601 56.048 -0.072 0.000 1.121 207 H CB 0.955 30.622 29.762 -0.159 0.000 1.854 207 H HN 0.364 nan 8.280 nan 0.000 0.551 208 L N 2.226 123.476 121.223 0.045 0.000 2.325 208 L HA 0.349 4.689 4.340 -0.000 0.000 0.281 208 L C -0.879 175.966 176.870 -0.042 0.000 1.004 208 L CA -0.939 53.938 54.840 0.062 0.000 0.823 208 L CB 1.037 43.116 42.059 0.033 0.000 1.236 208 L HN 0.594 nan 8.230 nan 0.000 0.415 209 Y N 0.960 121.269 120.300 0.014 0.000 2.480 209 Y HA -0.092 4.458 4.550 -0.000 0.000 0.338 209 Y C 1.803 177.608 175.900 -0.158 0.000 1.220 209 Y CA 0.547 58.546 58.100 -0.169 0.000 1.430 209 Y CB 1.182 39.332 38.460 -0.517 0.000 1.311 209 Y HN 0.721 nan 8.280 nan 0.000 0.575 210 S N 0.244 115.961 115.700 0.028 0.000 2.442 210 S HA -0.197 4.272 4.470 -0.000 0.000 0.236 210 S C 1.121 175.729 174.600 0.013 0.000 1.007 210 S CA 1.104 59.312 58.200 0.014 0.000 0.965 210 S CB -0.397 62.812 63.200 0.015 0.000 0.773 210 S HN 0.822 nan 8.310 nan 0.000 0.504 211 N N 1.026 119.719 118.700 -0.012 0.000 2.362 211 N HA -0.026 4.713 4.740 -0.000 0.000 0.204 211 N C 0.253 175.825 175.510 0.103 0.000 1.166 211 N CA 0.151 53.210 53.050 0.015 0.000 0.831 211 N CB -0.924 37.566 38.487 0.005 0.000 1.008 211 N HN 0.710 nan 8.380 nan 0.000 0.472 212 H N -1.004 118.034 119.070 -0.052 0.000 2.785 212 H HA 0.298 4.854 4.556 -0.000 0.000 0.268 212 H C 1.068 176.260 175.328 -0.228 0.000 1.153 212 H CA -0.562 55.349 56.048 -0.228 0.000 1.111 212 H CB 0.661 30.274 29.762 -0.249 0.000 1.633 212 H HN 0.012 nan 8.280 nan 0.000 0.576 213 M N 0.622 120.223 119.600 0.001 0.000 2.132 213 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 213 M C 1.205 177.518 176.300 0.023 0.000 1.065 213 M CA 1.260 56.553 55.300 -0.010 0.000 1.122 213 M CB -0.399 32.231 32.600 0.051 0.000 1.365 213 M HN 0.298 nan 8.290 nan 0.000 0.411 214 D N 0.265 120.688 120.400 0.037 0.000 2.117 214 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 214 D C 2.108 178.412 176.300 0.008 0.000 0.987 214 D CA 1.210 55.246 54.000 0.059 0.000 0.829 214 D CB -0.284 40.530 40.800 0.022 0.000 0.961 214 D HN 0.348 nan 8.370 nan 0.000 0.460 215 Q N -0.049 119.676 119.800 -0.124 0.000 2.084 215 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 215 Q C 2.226 178.186 176.000 -0.068 0.000 0.978 215 Q CA 1.469 57.157 55.803 -0.192 0.000 0.844 215 Q CB -0.517 27.819 28.738 -0.669 0.000 0.898 215 Q HN 0.202 nan 8.270 nan 0.000 0.426 216 T N -0.029 114.440 114.554 -0.142 0.000 2.708 216 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 216 T C 1.411 176.053 174.700 -0.096 0.000 1.037 216 T CA 1.327 63.394 62.100 -0.054 0.000 1.146 216 T CB -0.302 68.473 68.868 -0.155 0.000 0.865 216 T HN 0.360 nan 8.240 nan 0.000 0.435 217 H N 0.554 119.633 119.070 0.016 0.000 2.352 217 H HA -0.008 4.547 4.556 -0.000 0.000 0.299 217 H C 2.317 177.653 175.328 0.014 0.000 1.097 217 H CA 1.212 57.267 56.048 0.010 0.000 1.311 217 H CB -0.605 29.158 29.762 0.000 0.000 1.377 217 H HN 0.192 nan 8.280 nan 0.000 0.504 218 L N 1.134 122.431 121.223 0.124 0.000 2.017 218 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 218 L C 2.562 179.463 176.870 0.051 0.000 1.073 218 L CA 1.691 56.577 54.840 0.078 0.000 0.745 218 L CB -0.700 41.398 42.059 0.065 0.000 0.894 218 L HN 0.131 nan 8.230 nan 0.000 0.432 219 Q N -0.699 119.149 119.800 0.080 0.000 2.084 219 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 219 Q C 2.255 178.259 176.000 0.007 0.000 0.978 219 Q CA 2.000 57.836 55.803 0.055 0.000 0.844 219 Q CB -0.235 28.601 28.738 0.164 0.000 0.898 219 Q HN 0.617 nan 8.270 nan 0.000 0.426 220 L N 0.461 121.701 121.223 0.028 0.000 2.265 220 L HA -0.145 4.194 4.340 -0.000 0.000 0.215 220 L C 2.372 179.247 176.870 0.009 0.000 1.117 220 L CA 1.160 56.009 54.840 0.015 0.000 0.782 220 L CB -0.326 41.747 42.059 0.024 0.000 0.914 220 L HN 0.302 nan 8.230 nan 0.000 0.441 221 S N -0.968 114.736 115.700 0.007 0.000 2.562 221 S HA 0.044 4.513 4.470 -0.000 0.000 0.221 221 S C 0.928 175.500 174.600 -0.046 0.000 0.975 221 S CA -0.318 57.881 58.200 -0.002 0.000 0.918 221 S CB -0.011 63.198 63.200 0.016 0.000 0.772 221 S HN 0.310 nan 8.310 nan 0.000 0.531 222 R N 1.393 121.815 120.500 -0.130 0.000 2.486 222 R HA 0.454 4.793 4.340 -0.000 0.000 0.286 222 R C -0.532 175.655 176.300 -0.188 0.000 0.999 222 R CA -0.583 55.334 56.100 -0.305 0.000 0.993 222 R CB 0.628 30.452 30.300 -0.792 0.000 1.084 222 R HN 0.252 nan 8.270 nan 0.000 0.487 223 E N 3.174 123.343 120.200 -0.050 0.000 2.227 223 E HA 0.217 4.567 4.350 -0.000 0.000 0.282 223 E C -2.216 174.485 176.600 0.168 0.000 1.015 223 E CA -2.125 54.321 56.400 0.076 0.000 0.823 223 E CB 1.314 31.083 29.700 0.115 0.000 1.081 223 E HN 0.272 nan 8.360 nan 0.000 0.396 224 P HA 0.016 nan 4.420 nan 0.000 0.266 224 P C -0.084 177.286 177.300 0.118 0.000 1.195 224 P CA 0.245 63.410 63.100 0.109 0.000 0.768 224 P CB 0.664 32.411 31.700 0.078 0.000 0.838 225 R N 2.940 123.503 120.500 0.105 0.000 2.691 225 R HA 0.500 4.840 4.340 -0.000 0.000 0.259 225 R C -2.264 174.071 176.300 0.058 0.000 1.048 225 R CA -2.047 54.086 56.100 0.053 0.000 1.086 225 R CB -0.568 29.729 30.300 -0.004 0.000 1.166 225 R HN 0.321 nan 8.270 nan 0.000 0.526 226 P HA 0.044 nan 4.420 nan 0.000 0.266 226 P C -0.204 177.145 177.300 0.081 0.000 1.195 226 P CA 0.132 63.267 63.100 0.057 0.000 0.768 226 P CB 0.380 32.106 31.700 0.044 0.000 0.838 227 L N 4.680 125.957 121.223 0.090 0.000 2.467 227 L HA 0.257 4.597 4.340 -0.000 0.000 0.270 227 L C -1.392 175.553 176.870 0.124 0.000 1.205 227 L CA -1.564 53.343 54.840 0.111 0.000 0.828 227 L CB -0.190 41.927 42.059 0.096 0.000 1.101 227 L HN 0.357 nan 8.230 nan 0.000 0.479 228 P HA 0.196 nan 4.420 nan 0.000 0.293 228 P C -1.481 175.884 177.300 0.109 0.000 1.304 228 P CA -0.652 62.526 63.100 0.131 0.000 0.767 228 P CB 0.969 32.746 31.700 0.129 0.000 1.247 229 K N 0.225 120.655 120.400 0.051 0.000 2.397 229 K HA 0.419 4.739 4.320 -0.000 0.000 0.253 229 K C -1.064 175.484 176.600 -0.086 0.000 0.932 229 K CA -0.938 55.366 56.287 0.028 0.000 0.795 229 K CB 1.120 33.640 32.500 0.034 0.000 1.159 229 K HN 0.280 nan 8.250 nan 0.000 0.424 230 L N 6.419 127.550 121.223 -0.154 0.000 2.331 230 L HA 0.441 4.781 4.340 -0.000 0.000 0.278 230 L C -0.770 175.982 176.870 -0.196 0.000 1.106 230 L CA -0.079 54.544 54.840 -0.362 0.000 0.824 230 L CB 0.736 42.386 42.059 -0.681 0.000 1.142 230 L HN 0.652 nan 8.230 nan 0.000 0.443 231 I N 3.869 124.344 120.570 -0.158 0.000 2.465 231 I HA 0.558 4.728 4.170 -0.000 0.000 0.291 231 I C -1.117 174.944 176.117 -0.092 0.000 1.014 231 I CA -0.519 60.729 61.300 -0.087 0.000 1.093 231 I CB 1.590 39.553 38.000 -0.061 0.000 1.267 231 I HN 0.493 nan 8.210 nan 0.000 0.431 232 I N 6.693 127.223 120.570 -0.066 0.000 2.307 232 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 232 I C 0.731 176.783 176.117 -0.108 0.000 1.021 232 I CA -0.550 60.681 61.300 -0.114 0.000 1.224 232 I CB 1.363 39.348 38.000 -0.026 0.000 1.376 232 I HN 0.745 nan 8.210 nan 0.000 0.470 233 K N 4.651 124.961 120.400 -0.150 0.000 2.365 233 K HA 0.038 4.358 4.320 -0.000 0.000 0.199 233 K C 0.751 177.291 176.600 -0.100 0.000 1.045 233 K CA 0.757 56.978 56.287 -0.110 0.000 0.962 233 K CB 0.219 32.651 32.500 -0.114 0.000 0.759 233 K HN 0.487 nan 8.250 nan 0.000 0.469 234 R N 0.585 121.009 120.500 -0.127 0.000 2.707 234 R HA 0.193 4.533 4.340 -0.000 0.000 0.272 234 R C -1.790 174.427 176.300 -0.138 0.000 1.011 234 R CA -0.735 55.291 56.100 -0.123 0.000 0.893 234 R CB 1.480 31.692 30.300 -0.147 0.000 1.233 234 R HN -0.206 nan 8.270 nan 0.000 0.464 235 K N 4.253 124.576 120.400 -0.127 0.000 2.404 235 K HA 0.397 4.717 4.320 -0.000 0.000 0.257 235 K C -2.299 174.172 176.600 -0.215 0.000 1.026 235 K CA -1.812 54.391 56.287 -0.139 0.000 0.951 235 K CB 1.214 33.676 32.500 -0.063 0.000 1.203 235 K HN 0.322 nan 8.250 nan 0.000 0.446 236 P HA 0.013 nan 4.420 nan 0.000 0.272 236 P C 0.028 177.188 177.300 -0.234 0.000 1.240 236 P CA -0.229 62.639 63.100 -0.387 0.000 0.791 236 P CB 0.799 32.078 31.700 -0.702 0.000 0.978 237 E N -0.018 120.093 120.200 -0.147 0.000 2.347 237 E HA -0.015 4.335 4.350 -0.000 0.000 0.196 237 E C 0.080 176.648 176.600 -0.053 0.000 1.008 237 E CA 0.314 56.669 56.400 -0.075 0.000 0.852 237 E CB 0.167 29.844 29.700 -0.038 0.000 0.783 237 E HN 0.478 nan 8.360 nan 0.000 0.505 238 S N -1.654 114.001 115.700 -0.075 0.000 2.611 238 S HA 0.136 4.605 4.470 -0.000 0.000 0.268 238 S C 0.329 174.896 174.600 -0.055 0.000 1.156 238 S CA -0.687 57.487 58.200 -0.044 0.000 0.817 238 S CB 0.524 63.745 63.200 0.034 0.000 1.122 238 S HN 0.056 nan 8.310 nan 0.000 0.466 239 I N 0.496 120.969 120.570 -0.162 0.000 2.756 239 I HA 0.195 4.364 4.170 -0.000 0.000 0.262 239 I C 0.715 176.733 176.117 -0.164 0.000 1.225 239 I CA 1.154 62.374 61.300 -0.133 0.000 1.472 239 I CB -0.507 37.239 38.000 -0.424 0.000 1.094 239 I HN 0.637 nan 8.210 nan 0.000 0.454 240 F N -0.180 119.892 119.950 0.204 0.000 2.765 240 F HA 0.161 4.688 4.527 -0.000 0.000 0.302 240 F C 1.319 177.205 175.800 0.143 0.000 1.111 240 F CA 0.041 58.144 58.000 0.172 0.000 1.359 240 F CB -0.396 38.671 39.000 0.111 0.000 1.097 240 F HN 0.077 nan 8.300 nan 0.000 0.577 241 D N -1.340 119.181 120.400 0.201 0.000 2.462 241 D HA 0.035 4.675 4.640 -0.000 0.000 0.221 241 D C -0.130 176.161 176.300 -0.015 0.000 1.173 241 D CA 0.038 54.085 54.000 0.078 0.000 0.831 241 D CB -0.111 40.678 40.800 -0.018 0.000 1.001 241 D HN 0.126 nan 8.370 nan 0.000 0.499 242 Y N 1.175 121.533 120.300 0.098 0.000 2.379 242 Y HA 0.233 4.783 4.550 -0.000 0.000 0.337 242 Y C 1.314 177.295 175.900 0.134 0.000 1.238 242 Y CA 0.152 58.303 58.100 0.086 0.000 1.405 242 Y CB 0.856 39.430 38.460 0.190 0.000 1.310 242 Y HN -0.393 nan 8.280 nan 0.000 0.569 243 R N 1.686 122.323 120.500 0.228 0.000 2.807 243 R HA 0.216 4.555 4.340 -0.000 0.000 0.276 243 R C 0.388 176.866 176.300 0.296 0.000 0.979 243 R CA -0.853 55.392 56.100 0.243 0.000 0.928 243 R CB 1.072 31.456 30.300 0.140 0.000 1.191 243 R HN 0.716 nan 8.270 nan 0.000 0.471 244 F N 2.941 123.010 119.950 0.198 0.000 2.087 244 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 244 F C 2.278 178.167 175.800 0.148 0.000 1.100 244 F CA 2.248 60.329 58.000 0.134 0.000 1.226 244 F CB 0.197 39.163 39.000 -0.057 0.000 0.983 244 F HN 0.635 nan 8.300 nan 0.000 0.479 245 E N -0.488 119.830 120.200 0.195 0.000 2.472 245 E HA -0.201 4.149 4.350 -0.000 0.000 0.200 245 E C 1.119 177.654 176.600 -0.108 0.000 1.046 245 E CA 1.227 57.662 56.400 0.057 0.000 0.871 245 E CB -0.766 29.009 29.700 0.125 0.000 0.806 245 E HN 0.464 nan 8.360 nan 0.000 0.533 246 D N 0.390 120.648 120.400 -0.238 0.000 2.264 246 D HA -0.012 4.628 4.640 -0.000 0.000 0.208 246 D C -0.143 175.791 176.300 -0.611 0.000 0.966 246 D CA 0.603 54.327 54.000 -0.460 0.000 0.864 246 D CB -0.144 40.268 40.800 -0.647 0.000 0.933 246 D HN 0.192 nan 8.370 nan 0.000 0.499 247 F N 0.617 120.440 119.950 -0.210 0.000 2.421 247 F HA 0.399 4.926 4.527 -0.000 0.000 0.337 247 F C 0.637 176.260 175.800 -0.295 0.000 1.105 247 F CA -0.789 57.044 58.000 -0.278 0.000 1.049 247 F CB 1.603 40.374 39.000 -0.382 0.000 1.139 247 F HN -0.374 nan 8.300 nan 0.000 0.479 248 E N 3.301 123.447 120.200 -0.090 0.000 2.275 248 E HA 0.405 4.754 4.350 -0.000 0.000 0.270 248 E C -1.586 174.916 176.600 -0.164 0.000 0.882 248 E CA -0.631 55.698 56.400 -0.118 0.000 0.758 248 E CB 1.867 31.516 29.700 -0.085 0.000 1.195 248 E HN 0.425 nan 8.360 nan 0.000 0.419 249 I N 3.607 124.074 120.570 -0.172 0.000 2.321 249 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 249 I C 0.156 176.228 176.117 -0.075 0.000 0.998 249 I CA -0.204 60.978 61.300 -0.197 0.000 1.227 249 I CB 1.217 39.057 38.000 -0.266 0.000 1.368 249 I HN 0.628 nan 8.210 nan 0.000 0.466 250 E N 4.368 124.536 120.200 -0.053 0.000 2.183 250 E HA 0.520 4.870 4.350 -0.000 0.000 0.271 250 E C 0.559 177.183 176.600 0.039 0.000 0.919 250 E CA -0.433 55.966 56.400 -0.001 0.000 0.781 250 E CB 1.493 31.186 29.700 -0.012 0.000 1.140 250 E HN 0.821 nan 8.360 nan 0.000 0.402 251 G N 3.253 112.087 108.800 0.057 0.000 2.198 251 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 251 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 251 G C -0.815 174.161 174.900 0.127 0.000 1.042 251 G CA 0.503 45.644 45.100 0.068 0.000 0.791 251 G HN 0.486 nan 8.290 nan 0.000 0.502 252 Y N 0.987 121.278 120.300 -0.015 0.000 2.383 252 Y HA 0.550 5.100 4.550 -0.000 0.000 0.344 252 Y C -0.052 175.835 175.900 -0.022 0.000 0.986 252 Y CA -1.571 56.519 58.100 -0.017 0.000 1.175 252 Y CB 1.649 40.096 38.460 -0.021 0.000 1.152 252 Y HN 0.132 nan 8.280 nan 0.000 0.511 253 D N 8.749 128.978 120.400 -0.285 0.000 2.613 253 D HA 0.296 4.936 4.640 -0.000 0.000 0.312 253 D C -2.974 173.080 176.300 -0.410 0.000 1.202 253 D CA -1.886 51.929 54.000 -0.308 0.000 0.825 253 D CB 0.706 41.416 40.800 -0.151 0.000 1.113 253 D HN 0.265 nan 8.370 nan 0.000 0.502 254 P HA 0.148 nan 4.420 nan 0.000 0.276 254 P C 0.042 177.188 177.300 -0.257 0.000 1.252 254 P CA -0.316 62.506 63.100 -0.463 0.000 0.802 254 P CB 1.085 32.386 31.700 -0.664 0.000 1.035 255 H N 0.019 118.989 119.070 -0.166 0.000 2.660 255 H HA 0.165 4.721 4.556 -0.000 0.000 0.374 255 H C -1.754 173.516 175.328 -0.098 0.000 1.291 255 H CA -0.942 55.047 56.048 -0.098 0.000 1.437 255 H CB -0.506 29.221 29.762 -0.057 0.000 1.509 255 H HN 0.293 nan 8.280 nan 0.000 0.614 256 P HA -0.035 nan 4.420 nan 0.000 0.268 256 P C 0.246 177.562 177.300 0.026 0.000 1.208 256 P CA -0.003 63.114 63.100 0.027 0.000 0.777 256 P CB 0.268 31.992 31.700 0.041 0.000 0.875 257 G N 1.863 110.671 108.800 0.014 0.000 2.491 257 G HA2 0.364 4.324 3.960 -0.000 0.000 0.238 257 G HA3 0.364 4.324 3.960 -0.000 0.000 0.238 257 G C -0.557 174.379 174.900 0.061 0.000 1.277 257 G CA -0.308 44.804 45.100 0.020 0.000 0.851 257 G HN 0.411 nan 8.290 nan 0.000 0.573 258 I N 0.729 121.355 120.570 0.093 0.000 2.447 258 I HA 0.284 4.454 4.170 -0.000 0.000 0.287 258 I C 0.154 176.383 176.117 0.187 0.000 1.023 258 I CA -0.773 60.618 61.300 0.151 0.000 1.083 258 I CB 2.194 40.343 38.000 0.250 0.000 1.245 258 I HN 0.439 nan 8.210 nan 0.000 0.434 259 K N 5.209 125.683 120.400 0.123 0.000 2.218 259 K HA 0.767 5.087 4.320 -0.000 0.000 0.276 259 K C -0.787 175.848 176.600 0.059 0.000 1.022 259 K CA -0.258 56.092 56.287 0.105 0.000 0.946 259 K CB 1.191 33.731 32.500 0.066 0.000 1.000 259 K HN 0.757 nan 8.250 nan 0.000 0.468 260 A N 5.211 128.057 122.820 0.045 0.000 2.398 260 A HA 0.530 4.850 4.320 -0.000 0.000 0.301 260 A C -2.660 174.925 177.584 0.000 0.000 1.041 260 A CA -1.442 50.509 52.037 -0.144 0.000 0.711 260 A CB 1.209 19.845 19.000 -0.606 0.000 1.240 260 A HN 0.689 nan 8.150 nan 0.000 0.420 261 P HA 0.617 nan 4.420 nan 0.000 0.281 261 P C -0.525 176.871 177.300 0.159 0.000 1.264 261 P CA -0.392 62.768 63.100 0.101 0.000 0.824 261 P CB 1.604 33.342 31.700 0.063 0.000 1.092 262 V N -2.796 117.151 119.914 0.056 0.000 2.769 262 V HA 0.886 5.006 4.120 -0.000 0.000 0.312 262 V C -0.192 175.868 176.094 -0.057 0.000 1.061 262 V CA -1.230 61.054 62.300 -0.026 0.000 0.931 262 V CB 1.139 32.939 31.823 -0.038 0.000 1.010 262 V HN 0.786 nan 8.190 nan 0.000 0.433 263 A N 4.248 127.007 122.820 -0.101 0.000 2.271 263 A HA 0.916 5.236 4.320 -0.000 0.000 0.288 263 A C 0.026 177.575 177.584 -0.059 0.000 1.094 263 A CA -0.364 51.635 52.037 -0.064 0.000 0.828 263 A CB 0.521 19.488 19.000 -0.056 0.000 1.091 263 A HN 1.604 nan 8.150 nan 0.000 0.493 264 I N 0.000 120.544 120.570 -0.043 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 61.273 61.300 -0.045 0.000 1.566 264 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494