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 1trg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQYLELMQK VLDEGTQKND RTGTGTLSIF GHQMRFNLQD GFPLVTTKRC DATA SEQUENCE HLRSIIHELL WFLQGDTNIA YLHENNVTIW DEWADENGDL GPVYGKQWRA DATA SEQUENCE WPTPDGRHID QITTVLNQLK NDPDSRRIIV SAWNVGELDK MALAPCHAFF DATA SEQUENCE QFYVADGKLS CQLYQRSCDV FLGLPFNIAS YALLVHMMAQ QCDLEVGDFV DATA SEQUENCE WTGGDTHLYS NHMDQTHLQL SREPRPLPKL IIKRKPESIF DYRFEDFEIE DATA SEQUENCE GYDPHPGIKA PVAI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.415 176.300 0.192 0.000 1.140 1 M CA 0.000 55.404 55.300 0.174 0.000 0.988 1 M CB 0.000 32.726 32.600 0.210 0.000 1.302 2 K N 1.209 121.690 120.400 0.136 0.000 2.044 2 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 2 K C 1.211 177.859 176.600 0.081 0.000 1.049 2 K CA 2.597 58.938 56.287 0.091 0.000 0.927 2 K CB 0.166 32.702 32.500 0.060 0.000 0.713 2 K HN 0.676 nan 8.250 nan 0.000 0.443 3 Q N -0.631 119.218 119.800 0.082 0.000 2.084 3 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 3 Q C 1.932 177.994 176.000 0.103 0.000 0.978 3 Q CA 1.965 57.786 55.803 0.031 0.000 0.844 3 Q CB -0.446 28.204 28.738 -0.146 0.000 0.898 3 Q HN 0.461 nan 8.270 nan 0.000 0.426 4 Y N 0.657 120.994 120.300 0.061 0.000 2.200 4 Y HA -0.146 4.405 4.550 0.000 0.000 0.290 4 Y C 1.599 177.492 175.900 -0.012 0.000 1.137 4 Y CA 1.315 59.428 58.100 0.021 0.000 1.163 4 Y CB -0.040 38.436 38.460 0.026 0.000 0.988 4 Y HN 0.028 nan 8.280 nan 0.000 0.518 5 L N -0.160 121.069 121.223 0.010 0.000 2.141 5 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 5 L C 2.222 179.029 176.870 -0.105 0.000 1.094 5 L CA 1.465 56.260 54.840 -0.075 0.000 0.763 5 L CB -0.517 41.564 42.059 0.038 0.000 0.908 5 L HN 0.300 nan 8.230 nan 0.000 0.437 6 E N 0.090 120.253 120.200 -0.061 0.000 2.106 6 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 6 E C 2.075 178.608 176.600 -0.112 0.000 0.984 6 E CA 0.880 57.249 56.400 -0.053 0.000 0.806 6 E CB -0.048 29.648 29.700 -0.007 0.000 0.750 6 E HN 0.244 nan 8.360 nan 0.000 0.458 7 L N 0.667 121.782 121.223 -0.180 0.000 2.056 7 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 7 L C 2.094 178.779 176.870 -0.308 0.000 1.078 7 L CA 1.684 56.332 54.840 -0.320 0.000 0.749 7 L CB -0.303 41.532 42.059 -0.374 0.000 0.901 7 L HN 0.132 nan 8.230 nan 0.000 0.433 8 M N -1.119 118.276 119.600 -0.342 0.000 2.080 8 M HA -0.256 4.224 4.480 -0.000 0.000 0.260 8 M C 2.367 178.570 176.300 -0.161 0.000 1.068 8 M CA 2.062 57.200 55.300 -0.271 0.000 1.109 8 M CB -0.517 31.912 32.600 -0.287 0.000 1.342 8 M HN 0.366 nan 8.290 nan 0.000 0.405 9 Q N 0.859 120.583 119.800 -0.128 0.000 2.084 9 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 9 Q C 1.844 177.804 176.000 -0.066 0.000 0.978 9 Q CA 1.783 57.544 55.803 -0.071 0.000 0.844 9 Q CB -0.232 28.479 28.738 -0.045 0.000 0.898 9 Q HN 0.361 nan 8.270 nan 0.000 0.426 10 K N -0.899 119.446 120.400 -0.093 0.000 2.057 10 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 10 K C 1.797 178.352 176.600 -0.076 0.000 1.049 10 K CA 1.477 57.716 56.287 -0.081 0.000 0.931 10 K CB -0.028 32.399 32.500 -0.122 0.000 0.714 10 K HN 0.159 nan 8.250 nan 0.000 0.440 11 V N 1.719 121.570 119.914 -0.105 0.000 2.358 11 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 11 V C 2.309 178.377 176.094 -0.043 0.000 1.047 11 V CA 1.453 63.709 62.300 -0.072 0.000 1.035 11 V CB -0.319 31.452 31.823 -0.086 0.000 0.658 11 V HN 0.324 nan 8.190 nan 0.000 0.452 12 L N -0.220 120.974 121.223 -0.048 0.000 2.093 12 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 12 L C 2.241 179.110 176.870 -0.001 0.000 1.085 12 L CA 1.427 56.253 54.840 -0.023 0.000 0.755 12 L CB -0.546 41.499 42.059 -0.023 0.000 0.904 12 L HN 0.364 nan 8.230 nan 0.000 0.435 13 D N -0.389 120.007 120.400 -0.007 0.000 2.183 13 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 13 D C 1.579 177.881 176.300 0.003 0.000 0.962 13 D CA 1.036 55.038 54.000 0.002 0.000 0.849 13 D CB 0.202 41.002 40.800 0.000 0.000 0.978 13 D HN 0.397 nan 8.370 nan 0.000 0.488 14 E N 0.008 120.207 120.200 -0.001 0.000 2.562 14 E HA 0.232 4.581 4.350 -0.000 0.000 0.214 14 E C 0.857 177.463 176.600 0.010 0.000 0.979 14 E CA -0.285 56.119 56.400 0.007 0.000 1.002 14 E CB 1.222 30.929 29.700 0.011 0.000 1.048 14 E HN -0.008 nan 8.360 nan 0.000 0.488 15 G N 1.125 109.927 108.800 0.004 0.000 2.441 15 G HA2 0.140 4.100 3.960 -0.000 0.000 0.243 15 G HA3 0.140 4.100 3.960 -0.000 0.000 0.243 15 G C -0.138 174.768 174.900 0.010 0.000 1.281 15 G CA 0.034 45.139 45.100 0.009 0.000 0.854 15 G HN -0.102 nan 8.290 nan 0.000 0.560 16 T N 2.479 117.041 114.554 0.012 0.000 2.795 16 T HA 0.281 4.631 4.350 -0.000 0.000 0.282 16 T C 0.354 175.051 174.700 -0.004 0.000 0.980 16 T CA -0.298 61.805 62.100 0.005 0.000 1.012 16 T CB 1.236 70.108 68.868 0.006 0.000 0.936 16 T HN 0.564 nan 8.240 nan 0.000 0.457 17 Q N 2.457 122.254 119.800 -0.006 0.000 2.300 17 Q HA 0.259 4.599 4.340 -0.000 0.000 0.280 17 Q C -0.173 175.815 176.000 -0.020 0.000 1.033 17 Q CA 0.507 56.303 55.803 -0.012 0.000 0.903 17 Q CB 0.646 29.381 28.738 -0.006 0.000 1.195 17 Q HN 0.419 nan 8.270 nan 0.000 0.386 18 K N 2.207 122.587 120.400 -0.033 0.000 2.523 18 K HA 0.286 4.606 4.320 -0.000 0.000 0.257 18 K C -1.245 175.327 176.600 -0.048 0.000 0.932 18 K CA -0.568 55.694 56.287 -0.042 0.000 0.812 18 K CB 1.603 34.071 32.500 -0.054 0.000 1.326 18 K HN 0.557 nan 8.250 nan 0.000 0.433 19 N N 1.361 120.041 118.700 -0.034 0.000 2.445 19 N HA 0.194 4.934 4.740 -0.000 0.000 0.264 19 N C -1.277 174.213 175.510 -0.032 0.000 1.227 19 N CA -0.132 52.906 53.050 -0.021 0.000 0.963 19 N CB 0.701 39.184 38.487 -0.006 0.000 1.188 19 N HN 0.600 nan 8.380 nan 0.000 0.491 20 D N -1.195 119.202 120.400 -0.006 0.000 2.596 20 D HA 0.125 4.765 4.640 -0.000 0.000 0.262 20 D C 0.268 176.598 176.300 0.050 0.000 1.210 20 D CA -0.669 53.331 54.000 -0.000 0.000 0.873 20 D CB 1.163 41.940 40.800 -0.037 0.000 1.408 20 D HN 0.407 nan 8.370 nan 0.000 0.441 21 R N -0.345 120.195 120.500 0.067 0.000 2.119 21 R HA -0.198 4.142 4.340 -0.000 0.000 0.246 21 R C 1.827 178.187 176.300 0.099 0.000 1.146 21 R CA 2.802 58.954 56.100 0.088 0.000 0.962 21 R CB -0.693 29.675 30.300 0.113 0.000 0.863 21 R HN 0.677 nan 8.270 nan 0.000 0.442 22 T N -3.435 111.195 114.554 0.127 0.000 3.085 22 T HA 0.107 4.456 4.350 -0.000 0.000 0.263 22 T C 1.328 176.073 174.700 0.075 0.000 1.127 22 T CA 0.782 62.947 62.100 0.108 0.000 1.103 22 T CB 0.095 69.030 68.868 0.111 0.000 0.921 22 T HN 0.510 nan 8.240 nan 0.000 0.510 23 G N 0.383 109.228 108.800 0.075 0.000 2.153 23 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.252 23 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.252 23 G C 0.750 175.683 174.900 0.054 0.000 0.994 23 G CA 0.668 45.799 45.100 0.052 0.000 0.698 23 G HN 0.570 nan 8.290 nan 0.000 0.521 24 T N -0.252 114.357 114.554 0.091 0.000 2.976 24 T HA 0.449 4.799 4.350 -0.000 0.000 0.257 24 T C 1.568 176.329 174.700 0.102 0.000 1.051 24 T CA 1.591 63.750 62.100 0.098 0.000 1.141 24 T CB 0.066 69.014 68.868 0.132 0.000 0.881 24 T HN 2.182 nan 8.240 nan 0.000 0.461 25 G N 1.586 110.445 108.800 0.099 0.000 2.895 25 G HA2 0.174 4.134 3.960 -0.000 0.000 0.686 25 G HA3 0.174 4.134 3.960 -0.000 0.000 0.686 25 G C -0.266 174.631 174.900 -0.006 0.000 1.108 25 G CA -0.549 44.569 45.100 0.031 0.000 0.761 25 G HN 0.798 nan 8.290 nan 0.000 0.611 26 T N -1.013 113.487 114.554 -0.089 0.000 2.843 26 T HA 0.765 5.115 4.350 -0.000 0.000 0.302 26 T C -0.450 174.203 174.700 -0.079 0.000 1.232 26 T CA -1.007 61.001 62.100 -0.154 0.000 1.009 26 T CB 2.005 70.646 68.868 -0.379 0.000 1.254 26 T HN 1.083 nan 8.240 nan 0.000 0.504 27 L N 2.188 123.380 121.223 -0.051 0.000 2.287 27 L HA 0.694 5.034 4.340 -0.000 0.000 0.287 27 L C 0.029 176.902 176.870 0.006 0.000 1.022 27 L CA -0.615 54.215 54.840 -0.017 0.000 0.814 27 L CB 1.617 43.670 42.059 -0.011 0.000 1.217 27 L HN 0.933 nan 8.230 nan 0.000 0.420 28 S N 4.988 120.699 115.700 0.018 0.000 2.548 28 S HA 0.816 5.286 4.470 -0.000 0.000 0.286 28 S C -0.733 173.911 174.600 0.073 0.000 1.098 28 S CA -0.657 57.582 58.200 0.064 0.000 0.930 28 S CB 1.669 64.900 63.200 0.053 0.000 1.070 28 S HN 0.509 nan 8.310 nan 0.000 0.480 29 I N 0.213 120.847 120.570 0.107 0.000 3.042 29 I HA 0.812 4.982 4.170 -0.000 0.000 0.310 29 I C -1.710 174.541 176.117 0.224 0.000 1.117 29 I CA -1.168 60.206 61.300 0.124 0.000 1.003 29 I CB 2.011 40.051 38.000 0.067 0.000 1.228 29 I HN 0.608 nan 8.210 nan 0.000 0.443 30 F N 2.583 122.558 119.950 0.043 0.000 2.507 30 F HA 0.760 5.287 4.527 -0.000 0.000 0.328 30 F C 0.262 176.090 175.800 0.047 0.000 1.136 30 F CA -0.178 57.847 58.000 0.043 0.000 0.930 30 F CB 1.589 40.606 39.000 0.029 0.000 1.166 30 F HN 0.966 nan 8.300 nan 0.000 0.436 31 G N 4.115 112.617 108.800 -0.497 0.000 3.313 31 G HA2 0.043 4.003 3.960 -0.000 0.000 0.563 31 G HA3 0.043 4.003 3.960 -0.000 0.000 0.563 31 G C -1.662 173.196 174.900 -0.071 0.000 1.037 31 G CA -0.194 44.669 45.100 -0.394 0.000 0.848 31 G HN 1.302 nan 8.290 nan 0.000 0.416 32 H N 0.742 119.712 119.070 -0.168 0.000 3.046 32 H HA 0.774 5.330 4.556 -0.001 0.000 0.363 32 H C -0.663 174.651 175.328 -0.024 0.000 1.203 32 H CA -0.367 55.666 56.048 -0.024 0.000 1.169 32 H CB 2.072 31.905 29.762 0.119 0.000 1.851 32 H HN 0.726 nan 8.280 nan 0.000 0.546 33 Q N 4.736 124.202 119.800 -0.557 0.000 2.315 33 Q HA 0.568 4.908 4.340 -0.000 0.000 0.273 33 Q C -1.651 174.129 176.000 -0.366 0.000 1.053 33 Q CA -0.973 54.643 55.803 -0.312 0.000 0.817 33 Q CB 1.865 30.447 28.738 -0.260 0.000 1.326 33 Q HN 0.748 nan 8.270 nan 0.000 0.423 34 M N 1.292 120.820 119.600 -0.119 0.000 2.575 34 M HA 0.668 5.148 4.480 -0.000 0.000 0.284 34 M C -1.496 174.650 176.300 -0.257 0.000 1.253 34 M CA -1.056 54.121 55.300 -0.206 0.000 0.861 34 M CB 2.765 35.269 32.600 -0.159 0.000 1.733 34 M HN 0.554 nan 8.290 nan 0.000 0.462 35 R N 1.262 121.514 120.500 -0.413 0.000 2.686 35 R HA 0.766 5.106 4.340 -0.000 0.000 0.286 35 R C -2.298 173.725 176.300 -0.461 0.000 0.969 35 R CA -0.437 55.483 56.100 -0.302 0.000 0.898 35 R CB 1.906 32.105 30.300 -0.169 0.000 1.183 35 R HN 0.779 nan 8.270 nan 0.000 0.456 36 F N 2.519 122.502 119.950 0.055 0.000 2.460 36 F HA 0.295 4.822 4.527 -0.000 0.000 0.341 36 F C 0.276 176.138 175.800 0.102 0.000 1.130 36 F CA -0.988 57.068 58.000 0.093 0.000 0.962 36 F CB 1.584 40.674 39.000 0.149 0.000 1.171 36 F HN 0.378 nan 8.300 nan 0.000 0.436 37 N N 4.208 123.033 118.700 0.209 0.000 2.399 37 N HA 0.128 4.868 4.740 -0.000 0.000 0.259 37 N C 0.844 176.465 175.510 0.185 0.000 1.160 37 N CA 0.186 53.332 53.050 0.161 0.000 0.946 37 N CB 0.682 39.230 38.487 0.103 0.000 1.156 37 N HN 0.761 nan 8.380 nan 0.000 0.489 38 L N 2.197 123.533 121.223 0.187 0.000 2.349 38 L HA -0.167 4.173 4.340 -0.000 0.000 0.220 38 L C 2.023 178.999 176.870 0.176 0.000 1.130 38 L CA 0.846 55.800 54.840 0.189 0.000 0.791 38 L CB -0.149 41.990 42.059 0.133 0.000 0.918 38 L HN 0.557 nan 8.230 nan 0.000 0.444 39 Q N -0.328 119.549 119.800 0.129 0.000 2.297 39 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 39 Q C 1.244 177.313 176.000 0.114 0.000 0.962 39 Q CA 1.005 56.875 55.803 0.111 0.000 0.879 39 Q CB -0.081 28.706 28.738 0.082 0.000 0.947 39 Q HN 0.535 nan 8.270 nan 0.000 0.462 40 D N -0.009 120.463 120.400 0.120 0.000 2.317 40 D HA 0.113 4.753 4.640 -0.000 0.000 0.211 40 D C 0.810 177.183 176.300 0.121 0.000 0.966 40 D CA 0.920 54.986 54.000 0.110 0.000 0.876 40 D CB 0.486 41.350 40.800 0.107 0.000 0.927 40 D HN 0.286 nan 8.370 nan 0.000 0.519 41 G N -0.375 108.515 108.800 0.150 0.000 2.347 41 G HA2 0.029 3.989 3.960 -0.000 0.000 0.321 41 G HA3 0.029 3.989 3.960 -0.000 0.000 0.321 41 G C -1.590 173.425 174.900 0.191 0.000 1.412 41 G CA -1.156 44.039 45.100 0.159 0.000 0.990 41 G HN -0.013 nan 8.290 nan 0.000 0.637 42 F N 3.203 123.152 119.950 -0.002 0.000 2.472 42 F HA 0.519 5.046 4.527 0.000 0.000 0.364 42 F C -1.233 174.509 175.800 -0.097 0.000 1.090 42 F CA -2.299 55.656 58.000 -0.075 0.000 1.188 42 F CB 1.289 40.179 39.000 -0.183 0.000 1.105 42 F HN 0.170 nan 8.300 nan 0.000 0.536 43 P HA 0.038 nan 4.420 nan 0.000 0.241 43 P C -0.900 175.996 177.300 -0.673 0.000 1.760 43 P CA 0.075 62.839 63.100 -0.559 0.000 1.081 43 P CB 0.159 31.410 31.700 -0.748 0.000 1.975 44 L N 3.927 124.897 121.223 -0.421 0.000 2.305 44 L HA 0.270 4.609 4.340 -0.000 0.000 0.284 44 L C -0.195 176.577 176.870 -0.163 0.000 1.013 44 L CA -0.864 53.764 54.840 -0.353 0.000 0.819 44 L CB 1.908 43.773 42.059 -0.323 0.000 1.227 44 L HN -0.128 nan 8.230 nan 0.000 0.417 45 V N 4.500 124.283 119.914 -0.218 0.000 2.584 45 V HA 0.011 4.131 4.120 -0.000 0.000 0.303 45 V C 1.495 177.640 176.094 0.085 0.000 1.035 45 V CA 1.218 63.425 62.300 -0.155 0.000 1.172 45 V CB 0.534 32.136 31.823 -0.369 0.000 0.896 45 V HN 1.011 nan 8.190 nan 0.000 0.486 46 T N -0.636 113.991 114.554 0.122 0.000 2.990 46 T HA -0.057 4.293 4.350 -0.000 0.000 0.250 46 T C 1.484 176.302 174.700 0.197 0.000 1.041 46 T CA 0.508 62.711 62.100 0.171 0.000 1.010 46 T CB -0.078 68.883 68.868 0.155 0.000 1.003 46 T HN 0.753 nan 8.240 nan 0.000 0.499 47 T N 0.419 115.063 114.554 0.150 0.000 3.163 47 T HA 0.164 4.514 4.350 -0.000 0.000 0.260 47 T C 0.425 175.175 174.700 0.083 0.000 1.156 47 T CA 0.075 62.232 62.100 0.094 0.000 1.072 47 T CB -0.622 68.250 68.868 0.007 0.000 0.937 47 T HN 0.826 nan 8.240 nan 0.000 0.528 48 K N -0.193 120.261 120.400 0.090 0.000 2.562 48 K HA 0.451 4.770 4.320 -0.000 0.000 0.267 48 K C -1.202 175.443 176.600 0.076 0.000 0.938 48 K CA -1.185 55.147 56.287 0.075 0.000 0.840 48 K CB 1.619 34.136 32.500 0.028 0.000 1.390 48 K HN -0.026 nan 8.250 nan 0.000 0.428 49 R N 2.274 122.820 120.500 0.075 0.000 2.316 49 R HA 0.251 4.591 4.340 -0.000 0.000 0.314 49 R C -1.088 175.302 176.300 0.150 0.000 1.069 49 R CA -0.325 55.841 56.100 0.109 0.000 0.959 49 R CB 0.316 30.654 30.300 0.063 0.000 0.987 49 R HN 0.712 nan 8.270 nan 0.000 0.446 50 C N 3.826 123.254 119.300 0.212 0.000 2.341 50 C HA 0.224 4.684 4.460 -0.000 0.000 0.338 50 C C 0.387 175.453 174.990 0.128 0.000 1.257 50 C CA -0.625 58.460 59.018 0.111 0.000 1.883 50 C CB 0.738 28.443 27.740 -0.058 0.000 2.334 50 C HN 0.788 nan 8.230 nan 0.000 0.524 51 H N 3.781 122.853 119.070 0.004 0.000 3.205 51 H HA 0.053 4.608 4.556 -0.000 0.000 0.262 51 H C 0.810 176.059 175.328 -0.132 0.000 1.333 51 H CA -0.468 55.585 56.048 0.009 0.000 1.499 51 H CB 0.417 30.253 29.762 0.122 0.000 1.609 51 H HN 0.584 nan 8.280 nan 0.000 0.498 52 L N 4.174 125.284 121.223 -0.188 0.000 2.043 52 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 52 L C 2.618 179.354 176.870 -0.223 0.000 1.075 52 L CA 1.560 56.243 54.840 -0.262 0.000 0.752 52 L CB -1.000 40.938 42.059 -0.201 0.000 0.891 52 L HN 0.654 nan 8.230 nan 0.000 0.432 53 R N -0.469 119.871 120.500 -0.267 0.000 2.113 53 R HA -0.189 4.151 4.340 -0.000 0.000 0.244 53 R C 2.388 178.635 176.300 -0.090 0.000 1.142 53 R CA 2.089 58.119 56.100 -0.116 0.000 0.953 53 R CB 0.046 30.102 30.300 -0.407 0.000 0.860 53 R HN 0.288 nan 8.270 nan 0.000 0.438 54 S N 0.428 115.993 115.700 -0.225 0.000 2.355 54 S HA -0.090 4.379 4.470 -0.000 0.000 0.222 54 S C 1.921 176.542 174.600 0.036 0.000 1.031 54 S CA 1.319 59.565 58.200 0.077 0.000 0.993 54 S CB -0.190 63.255 63.200 0.409 0.000 0.859 54 S HN 0.279 nan 8.310 nan 0.000 0.453 55 I N 1.522 121.955 120.570 -0.228 0.000 2.099 55 I HA -0.233 3.937 4.170 -0.000 0.000 0.239 55 I C 2.138 178.142 176.117 -0.189 0.000 1.066 55 I CA 1.415 62.527 61.300 -0.314 0.000 1.324 55 I CB -0.466 37.199 38.000 -0.558 0.000 1.037 55 I HN 0.241 nan 8.210 nan 0.000 0.401 56 I N -0.205 120.242 120.570 -0.206 0.000 2.127 56 I HA -0.346 3.824 4.170 -0.000 0.000 0.241 56 I C 2.628 178.691 176.117 -0.090 0.000 1.075 56 I CA 1.465 62.619 61.300 -0.242 0.000 1.334 56 I CB -0.766 37.056 38.000 -0.297 0.000 1.040 56 I HN 0.326 nan 8.210 nan 0.000 0.405 57 H N 0.274 119.403 119.070 0.098 0.000 2.456 57 H HA -0.164 4.391 4.556 -0.000 0.000 0.296 57 H C 2.102 177.534 175.328 0.173 0.000 1.079 57 H CA 1.350 57.502 56.048 0.173 0.000 1.322 57 H CB -0.080 29.698 29.762 0.028 0.000 1.388 57 H HN 0.478 nan 8.280 nan 0.000 0.538 58 E N 0.410 120.683 120.200 0.122 0.000 2.072 58 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 58 E C 2.201 178.592 176.600 -0.349 0.000 0.985 58 E CA 0.444 56.818 56.400 -0.044 0.000 0.801 58 E CB 0.063 29.739 29.700 -0.039 0.000 0.750 58 E HN 0.173 nan 8.360 nan 0.000 0.452 59 L N 1.112 122.209 121.223 -0.211 0.000 1.994 59 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 59 L C 2.240 179.149 176.870 0.064 0.000 1.071 59 L CA 1.554 56.335 54.840 -0.098 0.000 0.745 59 L CB -0.532 41.477 42.059 -0.083 0.000 0.892 59 L HN 0.195 nan 8.230 nan 0.000 0.431 60 L N -1.938 119.349 121.223 0.107 0.000 2.079 60 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 60 L C 2.408 179.360 176.870 0.136 0.000 1.081 60 L CA 1.676 56.623 54.840 0.179 0.000 0.752 60 L CB -0.906 41.306 42.059 0.255 0.000 0.896 60 L HN 0.538 nan 8.230 nan 0.000 0.433 61 W N 0.765 122.010 121.300 -0.093 0.000 2.355 61 W HA -0.211 4.449 4.660 -0.000 0.000 0.309 61 W C 2.273 178.773 176.519 -0.032 0.000 1.206 61 W CA 1.169 58.402 57.345 -0.187 0.000 1.284 61 W CB -0.382 29.062 29.460 -0.027 0.000 1.145 61 W HN -0.024 nan 8.180 nan 0.000 0.502 62 F N 0.594 120.482 119.950 -0.104 0.000 2.095 62 F HA -0.191 4.335 4.527 -0.000 0.000 0.298 62 F C 2.340 178.064 175.800 -0.126 0.000 1.104 62 F CA 1.420 59.170 58.000 -0.416 0.000 1.232 62 F CB -1.564 37.087 39.000 -0.581 0.000 0.987 62 F HN -0.143 nan 8.300 nan 0.000 0.475 63 L N -0.605 120.822 121.223 0.340 0.000 2.191 63 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 63 L C 2.104 179.171 176.870 0.328 0.000 1.103 63 L CA 1.121 56.229 54.840 0.448 0.000 0.769 63 L CB -0.675 41.642 42.059 0.429 0.000 0.908 63 L HN 0.226 nan 8.230 nan 0.000 0.438 64 Q N -0.319 119.554 119.800 0.121 0.000 2.472 64 Q HA 0.041 4.381 4.340 -0.000 0.000 0.208 64 Q C 1.454 177.426 176.000 -0.046 0.000 0.958 64 Q CA 0.597 56.409 55.803 0.015 0.000 0.932 64 Q CB 0.215 28.901 28.738 -0.087 0.000 1.007 64 Q HN 0.570 nan 8.270 nan 0.000 0.508 65 G N 1.582 110.351 108.800 -0.052 0.000 2.143 65 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 65 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 65 G C -0.390 174.393 174.900 -0.195 0.000 0.991 65 G CA 0.252 45.299 45.100 -0.088 0.000 0.689 65 G HN 0.333 nan 8.290 nan 0.000 0.522 66 D N 0.063 120.269 120.400 -0.323 0.000 2.255 66 D HA 0.597 5.237 4.640 -0.000 0.000 0.249 66 D C 1.576 177.510 176.300 -0.610 0.000 1.078 66 D CA 0.660 54.454 54.000 -0.342 0.000 0.896 66 D CB 1.065 41.739 40.800 -0.210 0.000 1.194 66 D HN 0.355 nan 8.370 nan 0.000 0.429 67 T N -0.343 114.067 114.554 -0.239 0.000 3.144 67 T HA 0.157 4.507 4.350 -0.000 0.000 0.290 67 T C 0.285 175.097 174.700 0.187 0.000 0.966 67 T CA -0.666 61.331 62.100 -0.173 0.000 0.907 67 T CB -0.142 68.613 68.868 -0.189 0.000 1.152 67 T HN 0.265 nan 8.240 nan 0.000 0.532 68 N N 2.037 120.915 118.700 0.297 0.000 2.400 68 N HA 0.289 5.029 4.740 -0.000 0.000 0.288 68 N C 1.137 176.854 175.510 0.345 0.000 1.024 68 N CA -0.586 52.615 53.050 0.251 0.000 0.894 68 N CB 1.772 40.346 38.487 0.145 0.000 1.173 68 N HN 0.462 nan 8.380 nan 0.000 0.487 69 I N 1.170 121.804 120.570 0.106 0.000 3.334 69 I HA 0.020 4.190 4.170 -0.000 0.000 0.282 69 I C 1.644 177.583 176.117 -0.296 0.000 1.313 69 I CA 0.333 61.517 61.300 -0.193 0.000 1.396 69 I CB -0.207 37.610 38.000 -0.305 0.000 1.054 69 I HN 0.376 nan 8.210 nan 0.000 0.495 70 A N 2.044 124.811 122.820 -0.089 0.000 1.873 70 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 70 A C 2.309 179.893 177.584 0.001 0.000 1.193 70 A CA 2.207 54.222 52.037 -0.036 0.000 0.629 70 A CB -1.297 17.738 19.000 0.059 0.000 0.826 70 A HN 0.703 nan 8.150 nan 0.000 0.447 71 Y N 0.676 120.960 120.300 -0.027 0.000 2.151 71 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 71 Y C 1.943 177.756 175.900 -0.145 0.000 1.166 71 Y CA 2.025 60.113 58.100 -0.019 0.000 1.163 71 Y CB -0.371 38.169 38.460 0.133 0.000 0.974 71 Y HN 0.236 nan 8.280 nan 0.000 0.511 72 L N -0.850 120.153 121.223 -0.367 0.000 2.046 72 L HA -0.269 4.071 4.340 -0.000 0.000 0.208 72 L C 2.473 179.196 176.870 -0.246 0.000 1.077 72 L CA 1.853 56.425 54.840 -0.447 0.000 0.747 72 L CB -0.889 40.894 42.059 -0.461 0.000 0.896 72 L HN 0.374 nan 8.230 nan 0.000 0.432 73 H N -0.298 118.629 119.070 -0.238 0.000 2.387 73 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 73 H C 2.145 177.350 175.328 -0.206 0.000 1.090 73 H CA 0.964 56.909 56.048 -0.171 0.000 1.332 73 H CB 0.229 29.936 29.762 -0.093 0.000 1.386 73 H HN 0.406 nan 8.280 nan 0.000 0.516 74 E N 0.609 120.746 120.200 -0.105 0.000 2.160 74 E HA -0.159 4.190 4.350 -0.000 0.000 0.195 74 E C 0.869 177.301 176.600 -0.279 0.000 0.991 74 E CA 1.068 57.371 56.400 -0.163 0.000 0.810 74 E CB -0.031 29.575 29.700 -0.157 0.000 0.742 74 E HN 0.521 nan 8.360 nan 0.000 0.466 75 N N 0.398 118.826 118.700 -0.452 0.000 2.251 75 N HA 0.079 4.819 4.740 -0.000 0.000 0.217 75 N C -0.708 174.554 175.510 -0.414 0.000 1.124 75 N CA -0.110 52.587 53.050 -0.589 0.000 0.843 75 N CB 0.584 38.355 38.487 -1.193 0.000 1.024 75 N HN 0.036 nan 8.380 nan 0.000 0.501 76 N N -0.339 118.215 118.700 -0.245 0.000 2.741 76 N HA -0.149 4.591 4.740 -0.000 0.000 0.250 76 N C -1.156 174.308 175.510 -0.077 0.000 1.115 76 N CA 0.497 53.462 53.050 -0.142 0.000 0.724 76 N CB -1.226 37.193 38.487 -0.113 0.000 1.090 76 N HN 0.025 nan 8.380 nan 0.000 0.558 77 V N 1.303 121.160 119.914 -0.094 0.000 2.370 77 V HA 0.330 4.450 4.120 -0.000 0.000 0.283 77 V C 1.347 177.480 176.094 0.066 0.000 1.023 77 V CA 0.197 62.495 62.300 -0.003 0.000 0.857 77 V CB 1.597 33.381 31.823 -0.065 0.000 0.985 77 V HN 0.384 nan 8.190 nan 0.000 0.443 78 T N 0.674 115.284 114.554 0.094 0.000 3.132 78 T HA 0.152 4.502 4.350 -0.000 0.000 0.274 78 T C 1.419 176.199 174.700 0.133 0.000 1.011 78 T CA 0.255 62.434 62.100 0.132 0.000 0.899 78 T CB -0.327 68.572 68.868 0.052 0.000 1.089 78 T HN 0.593 nan 8.240 nan 0.000 0.543 79 I N -3.035 117.594 120.570 0.099 0.000 2.530 79 I HA 0.072 4.242 4.170 -0.000 0.000 0.257 79 I C 1.507 177.634 176.117 0.017 0.000 1.179 79 I CA 1.025 62.328 61.300 0.005 0.000 1.440 79 I CB -0.501 37.439 38.000 -0.099 0.000 1.087 79 I HN 0.215 nan 8.210 nan 0.000 0.440 80 W N 1.311 122.732 121.300 0.201 0.000 3.127 80 W HA 0.183 4.843 4.660 -0.000 0.000 0.344 80 W C 1.534 178.281 176.519 0.379 0.000 1.151 80 W CA -0.425 57.132 57.345 0.352 0.000 1.765 80 W CB 0.109 29.675 29.460 0.178 0.000 1.085 80 W HN 0.045 nan 8.180 nan 0.000 0.596 81 D N 1.006 121.647 120.400 0.402 0.000 2.149 81 D HA -0.239 4.401 4.640 -0.000 0.000 0.194 81 D C 1.498 177.860 176.300 0.104 0.000 1.001 81 D CA 1.680 55.829 54.000 0.248 0.000 0.849 81 D CB -0.201 40.706 40.800 0.179 0.000 0.939 81 D HN 0.185 nan 8.370 nan 0.000 0.449 82 E N -0.870 119.249 120.200 -0.135 0.000 2.333 82 E HA -0.109 4.241 4.350 -0.000 0.000 0.198 82 E C 1.407 177.650 176.600 -0.597 0.000 1.007 82 E CA 0.595 56.643 56.400 -0.586 0.000 0.845 82 E CB -0.110 28.857 29.700 -1.222 0.000 0.766 82 E HN 0.535 nan 8.360 nan 0.000 0.507 83 W N -0.062 121.363 121.300 0.208 0.000 3.058 83 W HA 0.483 5.143 4.660 -0.001 0.000 0.306 83 W C 0.510 177.141 176.519 0.187 0.000 1.188 83 W CA -0.354 57.127 57.345 0.227 0.000 1.651 83 W CB 0.061 29.740 29.460 0.365 0.000 1.051 83 W HN -0.082 nan 8.180 nan 0.000 0.592 84 A N 2.246 125.266 122.820 0.333 0.000 2.351 84 A HA 0.249 4.568 4.320 -0.000 0.000 0.257 84 A C 0.311 177.974 177.584 0.130 0.000 1.087 84 A CA -0.050 52.116 52.037 0.216 0.000 0.798 84 A CB 0.233 19.339 19.000 0.178 0.000 1.033 84 A HN 0.163 nan 8.150 nan 0.000 0.488 85 D N 0.622 121.082 120.400 0.100 0.000 2.440 85 D HA 0.199 4.839 4.640 -0.000 0.000 0.269 85 D C 0.632 176.965 176.300 0.055 0.000 1.249 85 D CA -0.029 54.011 54.000 0.067 0.000 1.055 85 D CB -0.079 40.754 40.800 0.055 0.000 1.104 85 D HN 0.488 nan 8.370 nan 0.000 0.561 86 E N -0.784 119.440 120.200 0.041 0.000 2.130 86 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 86 E C 1.005 177.629 176.600 0.040 0.000 0.998 86 E CA 1.663 58.085 56.400 0.036 0.000 0.806 86 E CB -0.634 29.083 29.700 0.027 0.000 0.738 86 E HN 0.518 nan 8.360 nan 0.000 0.459 87 N N -0.531 118.192 118.700 0.039 0.000 2.322 87 N HA 0.194 4.934 4.740 -0.000 0.000 0.194 87 N C 0.644 176.179 175.510 0.042 0.000 1.126 87 N CA 0.465 53.537 53.050 0.038 0.000 0.845 87 N CB 1.005 39.511 38.487 0.031 0.000 0.976 87 N HN 0.263 nan 8.380 nan 0.000 0.475 88 G N 0.120 108.949 108.800 0.048 0.000 2.162 88 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 88 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 88 G C -0.517 174.422 174.900 0.064 0.000 0.976 88 G CA -0.038 45.086 45.100 0.041 0.000 0.655 88 G HN 0.315 nan 8.290 nan 0.000 0.533 89 D N -0.489 119.950 120.400 0.066 0.000 2.313 89 D HA 0.502 5.142 4.640 -0.000 0.000 0.247 89 D C 1.443 177.791 176.300 0.081 0.000 1.094 89 D CA -0.151 53.889 54.000 0.067 0.000 0.925 89 D CB 1.311 42.134 40.800 0.039 0.000 1.188 89 D HN 0.147 nan 8.370 nan 0.000 0.430 90 L N 0.572 121.832 121.223 0.061 0.000 2.817 90 L HA 0.261 4.600 4.340 -0.000 0.000 0.248 90 L C 1.122 177.978 176.870 -0.022 0.000 1.133 90 L CA 0.029 54.898 54.840 0.047 0.000 0.935 90 L CB 0.364 42.423 42.059 -0.000 0.000 1.266 90 L HN 0.651 nan 8.230 nan 0.000 0.535 91 G N 1.311 110.087 108.800 -0.040 0.000 2.685 91 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.387 91 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.387 91 G C -2.622 172.200 174.900 -0.131 0.000 1.324 91 G CA -0.660 44.395 45.100 -0.077 0.000 0.878 91 G HN -0.061 nan 8.290 nan 0.000 0.527 92 P HA 0.295 nan 4.420 nan 0.000 0.231 92 P C 1.050 178.195 177.300 -0.259 0.000 1.756 92 P CA 0.620 63.608 63.100 -0.187 0.000 0.990 92 P CB -0.505 31.087 31.700 -0.179 0.000 1.973 93 V N -1.510 118.220 119.914 -0.306 0.000 3.709 93 V HA 0.079 4.199 4.120 -0.000 0.000 0.276 93 V C 1.617 177.433 176.094 -0.464 0.000 0.967 93 V CA -0.302 61.723 62.300 -0.458 0.000 0.944 93 V CB -1.088 30.427 31.823 -0.514 0.000 1.243 93 V HN 0.083 nan 8.190 nan 0.000 0.413 94 Y N 1.366 121.369 120.300 -0.495 0.000 2.012 94 Y HA -0.308 4.241 4.550 -0.000 0.000 0.243 94 Y C 2.774 178.146 175.900 -0.880 0.000 1.237 94 Y CA 2.837 60.447 58.100 -0.816 0.000 1.057 94 Y CB -1.895 35.711 38.460 -1.423 0.000 0.866 94 Y HN 0.763 nan 8.280 nan 0.000 0.511 95 G N -0.568 107.862 108.800 -0.617 0.000 2.513 95 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.219 95 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.219 95 G C 1.608 176.410 174.900 -0.163 0.000 1.160 95 G CA 1.686 46.535 45.100 -0.418 0.000 0.767 95 G HN 0.421 nan 8.290 nan 0.000 0.571 96 K N 0.101 120.396 120.400 -0.176 0.000 2.057 96 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 96 K C 2.518 179.152 176.600 0.056 0.000 1.049 96 K CA 1.494 57.742 56.287 -0.064 0.000 0.931 96 K CB -0.226 32.208 32.500 -0.110 0.000 0.714 96 K HN 0.245 nan 8.250 nan 0.000 0.440 97 Q N -0.731 119.108 119.800 0.066 0.000 2.172 97 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 97 Q C 1.934 178.229 176.000 0.491 0.000 0.964 97 Q CA 1.150 57.108 55.803 0.258 0.000 0.855 97 Q CB -0.388 28.493 28.738 0.237 0.000 0.918 97 Q HN 0.423 nan 8.270 nan 0.000 0.444 98 W N 1.406 122.804 121.300 0.163 0.000 2.379 98 W HA -0.062 4.598 4.660 -0.001 0.000 0.307 98 W C 2.096 178.716 176.519 0.168 0.000 1.200 98 W CA 0.718 58.170 57.345 0.180 0.000 1.297 98 W CB -0.253 29.323 29.460 0.193 0.000 1.140 98 W HN 0.118 nan 8.180 nan 0.000 0.507 99 R N -0.932 119.797 120.500 0.383 0.000 2.237 99 R HA 0.291 4.631 4.340 -0.000 0.000 0.195 99 R C 0.560 176.971 176.300 0.185 0.000 0.956 99 R CA 0.965 57.208 56.100 0.237 0.000 1.029 99 R CB -0.420 29.965 30.300 0.142 0.000 0.972 99 R HN 0.028 nan 8.270 nan 0.000 0.493 100 A N 0.367 123.322 122.820 0.225 0.000 3.415 100 A HA 0.119 4.438 4.320 -0.000 0.000 0.244 100 A C -1.003 176.810 177.584 0.381 0.000 0.988 100 A CA -0.667 51.547 52.037 0.294 0.000 0.991 100 A CB -0.184 18.935 19.000 0.198 0.000 1.240 100 A HN 0.319 nan 8.150 nan 0.000 0.541 101 W N 3.796 125.165 121.300 0.115 0.000 2.505 101 W HA 0.192 4.851 4.660 -0.001 0.000 0.332 101 W C -2.809 173.656 176.519 -0.090 0.000 1.434 101 W CA -1.262 56.102 57.345 0.031 0.000 1.320 101 W CB 0.648 30.124 29.460 0.027 0.000 1.363 101 W HN 0.322 nan 8.180 nan 0.000 0.565 102 P HA 0.045 nan 4.420 nan 0.000 0.282 102 P C 0.047 177.264 177.300 -0.138 0.000 1.262 102 P CA 0.221 63.062 63.100 -0.432 0.000 0.773 102 P CB 1.129 32.585 31.700 -0.407 0.000 0.879 103 T N 1.135 115.650 114.554 -0.065 0.000 2.874 103 T HA 0.358 4.708 4.350 -0.000 0.000 0.281 103 T C -1.692 173.004 174.700 -0.007 0.000 0.994 103 T CA -1.819 60.321 62.100 0.067 0.000 1.015 103 T CB 0.138 69.043 68.868 0.061 0.000 1.028 103 T HN 0.119 nan 8.240 nan 0.000 0.523 104 P HA -0.019 nan 4.420 nan 0.000 0.218 104 P C 0.817 178.116 177.300 -0.002 0.000 1.149 104 P CA 0.859 63.962 63.100 0.005 0.000 0.817 104 P CB -0.090 31.625 31.700 0.024 0.000 0.785 105 D N -1.457 118.946 120.400 0.006 0.000 2.352 105 D HA 0.123 4.763 4.640 -0.000 0.000 0.236 105 D C 1.339 177.641 176.300 0.004 0.000 1.148 105 D CA 0.277 54.281 54.000 0.006 0.000 0.844 105 D CB -0.948 39.860 40.800 0.013 0.000 0.933 105 D HN 0.242 nan 8.370 nan 0.000 0.507 106 G N 0.204 108.997 108.800 -0.013 0.000 2.225 106 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.254 106 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.254 106 G C 0.519 175.425 174.900 0.011 0.000 0.988 106 G CA 0.028 45.127 45.100 -0.002 0.000 0.625 106 G HN 0.498 nan 8.290 nan 0.000 0.527 107 R N 0.142 120.640 120.500 -0.003 0.000 2.649 107 R HA 0.653 4.993 4.340 -0.000 0.000 0.270 107 R C -0.059 176.203 176.300 -0.062 0.000 1.105 107 R CA -0.314 55.810 56.100 0.040 0.000 1.193 107 R CB 0.420 30.746 30.300 0.044 0.000 1.120 107 R HN 0.418 nan 8.270 nan 0.000 0.561 108 H N 0.515 119.628 119.070 0.071 0.000 2.667 108 H HA 0.343 4.899 4.556 -0.000 0.000 0.353 108 H C -0.665 174.721 175.328 0.097 0.000 1.072 108 H CA -0.557 55.548 56.048 0.096 0.000 1.214 108 H CB 1.585 31.383 29.762 0.061 0.000 1.600 108 H HN 0.278 nan 8.280 nan 0.000 0.527 109 I N 2.527 123.226 120.570 0.215 0.000 2.354 109 I HA 0.022 4.191 4.170 -0.000 0.000 0.292 109 I C 0.116 176.328 176.117 0.157 0.000 0.989 109 I CA -0.533 60.849 61.300 0.137 0.000 1.188 109 I CB 1.475 39.500 38.000 0.041 0.000 1.342 109 I HN 0.435 nan 8.210 nan 0.000 0.457 110 D N 6.004 126.473 120.400 0.115 0.000 2.380 110 D HA 0.137 4.777 4.640 -0.000 0.000 0.230 110 D C 0.735 177.095 176.300 0.101 0.000 1.154 110 D CA -0.004 54.074 54.000 0.129 0.000 0.859 110 D CB 1.168 42.032 40.800 0.106 0.000 1.045 110 D HN 0.505 nan 8.370 nan 0.000 0.495 111 Q N 2.860 122.719 119.800 0.099 0.000 2.172 111 Q HA -0.079 4.260 4.340 -0.000 0.000 0.200 111 Q C 1.679 177.686 176.000 0.012 0.000 0.964 111 Q CA 0.673 56.479 55.803 0.004 0.000 0.855 111 Q CB 0.473 29.175 28.738 -0.060 0.000 0.918 111 Q HN 0.604 nan 8.270 nan 0.000 0.444 112 I N 0.424 121.062 120.570 0.113 0.000 2.202 112 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 112 I C 2.139 178.326 176.117 0.116 0.000 1.091 112 I CA 1.447 62.821 61.300 0.123 0.000 1.368 112 I CB -1.448 36.726 38.000 0.289 0.000 1.058 112 I HN 0.160 nan 8.210 nan 0.000 0.410 113 T N 0.760 115.445 114.554 0.219 0.000 2.746 113 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 113 T C 1.939 176.678 174.700 0.065 0.000 1.039 113 T CA 2.046 64.252 62.100 0.178 0.000 1.142 113 T CB -0.286 68.701 68.868 0.199 0.000 0.866 113 T HN 0.341 nan 8.240 nan 0.000 0.444 114 T N 1.755 116.332 114.554 0.039 0.000 2.720 114 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 114 T C 2.135 176.816 174.700 -0.031 0.000 1.037 114 T CA 0.948 63.044 62.100 -0.006 0.000 1.144 114 T CB -0.557 68.292 68.868 -0.033 0.000 0.864 114 T HN 0.127 nan 8.240 nan 0.000 0.444 115 V N 1.362 121.250 119.914 -0.043 0.000 2.287 115 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 115 V C 2.491 178.522 176.094 -0.104 0.000 1.053 115 V CA 1.520 63.777 62.300 -0.072 0.000 1.027 115 V CB -0.622 31.158 31.823 -0.072 0.000 0.646 115 V HN 0.433 nan 8.190 nan 0.000 0.447 116 L N 0.127 121.295 121.223 -0.093 0.000 2.042 116 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 116 L C 2.463 179.294 176.870 -0.065 0.000 1.076 116 L CA 1.639 56.420 54.840 -0.098 0.000 0.749 116 L CB -0.698 41.319 42.059 -0.071 0.000 0.893 116 L HN 0.404 nan 8.230 nan 0.000 0.432 117 N N -0.333 118.345 118.700 -0.036 0.000 2.166 117 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 117 N C 1.856 177.344 175.510 -0.037 0.000 1.019 117 N CA 1.147 54.180 53.050 -0.027 0.000 0.856 117 N CB -0.194 38.286 38.487 -0.012 0.000 0.993 117 N HN 0.473 nan 8.380 nan 0.000 0.426 118 Q N 0.367 120.141 119.800 -0.044 0.000 2.079 118 Q HA 0.033 4.373 4.340 -0.000 0.000 0.200 118 Q C 2.197 178.167 176.000 -0.050 0.000 0.974 118 Q CA 0.744 56.522 55.803 -0.042 0.000 0.840 118 Q CB -0.094 28.621 28.738 -0.037 0.000 0.898 118 Q HN 0.335 nan 8.270 nan 0.000 0.430 119 L N 0.527 121.706 121.223 -0.074 0.000 2.083 119 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 119 L C 2.156 178.985 176.870 -0.069 0.000 1.083 119 L CA 1.302 56.090 54.840 -0.087 0.000 0.752 119 L CB -0.192 41.780 42.059 -0.145 0.000 0.899 119 L HN 0.145 nan 8.230 nan 0.000 0.433 120 K N -0.691 119.672 120.400 -0.061 0.000 2.186 120 K HA 0.001 4.321 4.320 -0.000 0.000 0.202 120 K C 1.506 178.085 176.600 -0.037 0.000 1.052 120 K CA 0.729 56.988 56.287 -0.047 0.000 0.965 120 K CB 0.117 32.592 32.500 -0.041 0.000 0.746 120 K HN 0.296 nan 8.250 nan 0.000 0.457 121 N N 0.155 118.834 118.700 -0.034 0.000 2.294 121 N HA -0.040 4.700 4.740 -0.000 0.000 0.186 121 N C -0.482 175.011 175.510 -0.028 0.000 1.107 121 N CA 0.569 53.602 53.050 -0.027 0.000 0.884 121 N CB 0.910 39.383 38.487 -0.022 0.000 1.030 121 N HN 0.024 nan 8.380 nan 0.000 0.482 122 D N 0.072 120.452 120.400 -0.033 0.000 3.285 122 D HA 0.134 4.774 4.640 -0.000 0.000 0.273 122 D C -1.968 174.309 176.300 -0.038 0.000 1.295 122 D CA -1.180 52.801 54.000 -0.031 0.000 0.762 122 D CB 0.872 41.657 40.800 -0.025 0.000 1.379 122 D HN -0.055 nan 8.370 nan 0.000 0.612 123 P HA -0.078 nan 4.420 nan 0.000 0.223 123 P C 0.382 177.634 177.300 -0.081 0.000 1.144 123 P CA 0.771 63.832 63.100 -0.064 0.000 0.783 123 P CB 0.517 32.175 31.700 -0.071 0.000 0.771 124 D N -0.568 119.792 120.400 -0.067 0.000 2.340 124 D HA 0.009 4.649 4.640 -0.000 0.000 0.220 124 D C 0.753 177.035 176.300 -0.031 0.000 1.039 124 D CA 0.358 54.316 54.000 -0.069 0.000 0.866 124 D CB -0.188 40.582 40.800 -0.049 0.000 0.913 124 D HN 0.109 nan 8.370 nan 0.000 0.523 125 S N 0.320 116.009 115.700 -0.018 0.000 2.549 125 S HA 0.064 4.534 4.470 -0.000 0.000 0.286 125 S C 1.099 175.720 174.600 0.035 0.000 1.314 125 S CA -0.193 58.009 58.200 0.004 0.000 1.062 125 S CB 0.655 63.854 63.200 -0.002 0.000 0.865 125 S HN 0.076 nan 8.310 nan 0.000 0.498 126 R N 2.702 123.228 120.500 0.044 0.000 2.388 126 R HA 0.218 4.558 4.340 -0.000 0.000 0.247 126 R C 0.630 176.962 176.300 0.053 0.000 0.931 126 R CA 0.112 56.257 56.100 0.073 0.000 1.082 126 R CB 0.231 30.572 30.300 0.067 0.000 1.135 126 R HN 0.544 nan 8.270 nan 0.000 0.525 127 R N 0.489 121.005 120.500 0.028 0.000 2.662 127 R HA 0.283 4.623 4.340 -0.000 0.000 0.396 127 R C -0.313 175.973 176.300 -0.022 0.000 1.096 127 R CA -0.129 55.971 56.100 -0.001 0.000 1.081 127 R CB 0.640 30.930 30.300 -0.016 0.000 1.382 127 R HN 0.049 nan 8.270 nan 0.000 0.580 128 I N 2.153 122.732 120.570 0.015 0.000 2.227 128 I HA 0.217 4.386 4.170 -0.000 0.000 0.297 128 I C -0.246 175.862 176.117 -0.016 0.000 1.173 128 I CA 0.150 61.468 61.300 0.029 0.000 1.356 128 I CB 0.028 38.097 38.000 0.115 0.000 1.485 128 I HN 0.037 nan 8.210 nan 0.000 0.604 129 I N 4.907 125.374 120.570 -0.171 0.000 2.785 129 I HA 0.505 4.674 4.170 -0.000 0.000 0.302 129 I C -0.618 175.161 176.117 -0.564 0.000 1.069 129 I CA -0.911 60.134 61.300 -0.425 0.000 1.045 129 I CB 2.809 40.499 38.000 -0.518 0.000 1.236 129 I HN -0.020 nan 8.210 nan 0.000 0.429 130 V N 3.246 122.606 119.914 -0.924 0.000 2.577 130 V HA 0.503 4.623 4.120 -0.000 0.000 0.303 130 V C -0.590 174.995 176.094 -0.848 0.000 1.042 130 V CA -0.471 61.275 62.300 -0.923 0.000 0.872 130 V CB 1.876 32.871 31.823 -1.379 0.000 0.998 130 V HN 0.721 nan 8.190 nan 0.000 0.423 131 S N 2.858 118.336 115.700 -0.369 0.000 2.532 131 S HA 0.737 5.207 4.470 -0.000 0.000 0.299 131 S C 0.558 175.425 174.600 0.445 0.000 1.105 131 S CA 0.266 58.485 58.200 0.032 0.000 1.018 131 S CB 1.916 65.185 63.200 0.115 0.000 1.021 131 S HN 1.009 nan 8.310 nan 0.000 0.483 132 A N 4.284 127.449 122.820 0.575 0.000 2.303 132 A HA 0.244 4.564 4.320 -0.000 0.000 0.217 132 A C 0.608 178.425 177.584 0.387 0.000 1.205 132 A CA -0.422 51.927 52.037 0.521 0.000 0.875 132 A CB -0.036 19.268 19.000 0.507 0.000 0.910 132 A HN 0.866 nan 8.150 nan 0.000 0.501 133 W N 2.518 124.019 121.300 0.335 0.000 1.828 133 W HA 0.160 4.820 4.660 0.000 0.000 0.470 133 W C -0.433 176.205 176.519 0.198 0.000 0.786 133 W CA -0.425 57.055 57.345 0.226 0.000 1.816 133 W CB -0.078 29.532 29.460 0.251 0.000 1.798 133 W HN 0.228 nan 8.180 nan 0.000 0.252 134 N N 3.160 121.704 118.700 -0.261 0.000 2.521 134 N HA 0.013 4.753 4.740 -0.000 0.000 0.236 134 N C 0.964 176.188 175.510 -0.478 0.000 1.067 134 N CA 0.065 52.790 53.050 -0.542 0.000 0.939 134 N CB 1.004 38.876 38.487 -1.025 0.000 1.201 134 N HN 0.105 nan 8.380 nan 0.000 0.511 135 V N 3.189 122.944 119.914 -0.266 0.000 2.317 135 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 135 V C 2.206 178.175 176.094 -0.208 0.000 1.065 135 V CA 2.383 64.559 62.300 -0.206 0.000 1.049 135 V CB -0.902 30.943 31.823 0.037 0.000 0.651 135 V HN 0.745 nan 8.190 nan 0.000 0.450 136 G N -1.276 107.405 108.800 -0.198 0.000 2.708 136 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.210 136 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.210 136 G C 1.123 175.888 174.900 -0.225 0.000 1.141 136 G CA 0.509 45.501 45.100 -0.181 0.000 0.788 136 G HN 0.627 nan 8.290 nan 0.000 0.531 137 E N -0.728 119.291 120.200 -0.303 0.000 2.676 137 E HA 0.212 4.562 4.350 -0.000 0.000 0.222 137 E C 1.832 178.261 176.600 -0.286 0.000 0.968 137 E CA -0.310 55.920 56.400 -0.282 0.000 1.090 137 E CB 0.367 29.872 29.700 -0.325 0.000 1.066 137 E HN 0.297 nan 8.360 nan 0.000 0.496 138 L N 2.063 123.088 121.223 -0.331 0.000 2.079 138 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 138 L C 2.228 178.970 176.870 -0.214 0.000 1.081 138 L CA 1.653 56.283 54.840 -0.350 0.000 0.752 138 L CB -0.476 41.329 42.059 -0.424 0.000 0.896 138 L HN 0.217 nan 8.230 nan 0.000 0.433 139 D N 0.084 120.390 120.400 -0.157 0.000 2.264 139 D HA -0.206 4.434 4.640 -0.000 0.000 0.208 139 D C 1.589 177.838 176.300 -0.084 0.000 0.966 139 D CA 1.151 55.093 54.000 -0.097 0.000 0.864 139 D CB -0.194 40.562 40.800 -0.072 0.000 0.933 139 D HN 0.314 nan 8.370 nan 0.000 0.499 140 K N -0.782 119.551 120.400 -0.111 0.000 2.393 140 K HA 0.206 4.526 4.320 -0.000 0.000 0.193 140 K C 0.712 177.256 176.600 -0.093 0.000 1.026 140 K CA -0.079 56.153 56.287 -0.091 0.000 1.064 140 K CB 0.282 32.720 32.500 -0.103 0.000 0.833 140 K HN 0.171 nan 8.250 nan 0.000 0.521 141 M N 0.458 119.984 119.600 -0.125 0.000 2.211 141 M HA 0.154 4.634 4.480 -0.000 0.000 0.356 141 M C 1.159 177.431 176.300 -0.047 0.000 1.216 141 M CA -0.273 54.951 55.300 -0.127 0.000 1.134 141 M CB 1.437 33.911 32.600 -0.211 0.000 1.564 141 M HN 0.064 nan 8.290 nan 0.000 0.463 142 A N 3.481 126.302 122.820 0.002 0.000 1.969 142 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 142 A C 0.485 178.162 177.584 0.154 0.000 1.169 142 A CA 1.282 53.389 52.037 0.116 0.000 0.635 142 A CB 0.114 19.235 19.000 0.202 0.000 0.810 142 A HN 0.631 nan 8.150 nan 0.000 0.445 143 L N -1.923 119.345 121.223 0.074 0.000 2.543 143 L HA 0.638 4.978 4.340 -0.000 0.000 0.265 143 L C -0.153 176.712 176.870 -0.009 0.000 0.945 143 L CA -0.232 54.655 54.840 0.078 0.000 0.869 143 L CB 1.409 43.517 42.059 0.082 0.000 1.294 143 L HN 0.216 nan 8.230 nan 0.000 0.405 144 A N 5.434 128.265 122.820 0.018 0.000 2.498 144 A HA 0.539 4.859 4.320 -0.000 0.000 0.239 144 A C -2.297 175.324 177.584 0.061 0.000 1.068 144 A CA -0.766 51.258 52.037 -0.022 0.000 0.766 144 A CB -0.763 18.297 19.000 0.099 0.000 1.003 144 A HN 0.588 nan 8.150 nan 0.000 0.497 145 P HA 0.061 nan 4.420 nan 0.000 0.260 145 P C 0.310 177.823 177.300 0.356 0.000 1.185 145 P CA -0.138 62.955 63.100 -0.012 0.000 0.763 145 P CB 0.280 31.988 31.700 0.014 0.000 0.776 146 C N 2.156 121.703 119.300 0.411 0.000 2.543 146 C HA -0.054 4.406 4.460 -0.000 0.000 0.281 146 C C 1.190 176.439 174.990 0.432 0.000 1.276 146 C CA 0.538 59.806 59.018 0.416 0.000 1.700 146 C CB -1.810 26.202 27.740 0.453 0.000 2.093 146 C HN 0.668 nan 8.230 nan 0.000 0.488 147 H N -0.402 118.985 119.070 0.530 0.000 2.911 147 H HA 0.598 5.153 4.556 -0.000 0.000 0.273 147 H C 0.403 176.114 175.328 0.639 0.000 1.157 147 H CA 0.188 56.509 56.048 0.455 0.000 1.402 147 H CB 0.430 30.457 29.762 0.442 0.000 1.463 147 H HN 0.246 nan 8.280 nan 0.000 0.475 148 A N 3.679 126.834 122.820 0.559 0.000 2.197 148 A HA 0.227 4.546 4.320 -0.000 0.000 0.210 148 A C -0.160 177.843 177.584 0.699 0.000 1.180 148 A CA 0.047 52.458 52.037 0.624 0.000 0.846 148 A CB 0.183 19.518 19.000 0.558 0.000 0.884 148 A HN 0.615 nan 8.150 nan 0.000 0.487 149 F N 0.275 120.483 119.950 0.430 0.000 2.623 149 F HA 0.526 5.053 4.527 0.000 0.000 0.323 149 F C -1.705 174.273 175.800 0.296 0.000 1.158 149 F CA -1.743 56.422 58.000 0.276 0.000 1.030 149 F CB 1.255 40.343 39.000 0.147 0.000 1.280 149 F HN 0.165 nan 8.300 nan 0.000 0.474 150 F N 3.120 123.022 119.950 -0.079 0.000 2.599 150 F HA 0.745 5.272 4.527 -0.000 0.000 0.311 150 F C -1.480 174.135 175.800 -0.310 0.000 1.076 150 F CA -0.925 56.998 58.000 -0.128 0.000 0.937 150 F CB 1.811 40.737 39.000 -0.123 0.000 1.282 150 F HN 0.583 nan 8.300 nan 0.000 0.460 151 Q N 1.866 121.611 119.800 -0.091 0.000 2.347 151 Q HA 0.552 4.892 4.340 -0.000 0.000 0.271 151 Q C -2.184 173.729 176.000 -0.144 0.000 1.064 151 Q CA -0.679 55.040 55.803 -0.139 0.000 0.800 151 Q CB 2.294 31.032 28.738 0.001 0.000 1.304 151 Q HN 0.728 nan 8.270 nan 0.000 0.438 152 F N 2.037 122.063 119.950 0.126 0.000 2.432 152 F HA 0.530 5.057 4.527 0.000 0.000 0.329 152 F C -0.594 175.326 175.800 0.200 0.000 1.076 152 F CA -0.406 57.693 58.000 0.165 0.000 1.018 152 F CB 1.223 40.290 39.000 0.111 0.000 1.201 152 F HN 0.500 nan 8.300 nan 0.000 0.489 153 Y N 0.868 121.320 120.300 0.253 0.000 2.504 153 Y HA 0.700 5.250 4.550 0.000 0.000 0.344 153 Y C -1.886 174.087 175.900 0.121 0.000 1.023 153 Y CA -1.136 57.047 58.100 0.139 0.000 1.020 153 Y CB 1.697 40.214 38.460 0.094 0.000 1.282 153 Y HN 0.317 nan 8.280 nan 0.000 0.454 154 V N 4.895 124.565 119.914 -0.407 0.000 2.483 154 V HA 0.927 5.046 4.120 -0.000 0.000 0.297 154 V C -0.833 174.966 176.094 -0.491 0.000 1.027 154 V CA -0.230 61.893 62.300 -0.295 0.000 0.855 154 V CB 1.124 32.850 31.823 -0.161 0.000 0.995 154 V HN 0.953 nan 8.190 nan 0.000 0.424 155 A N 3.024 125.683 122.820 -0.268 0.000 2.517 155 A HA 0.707 5.027 4.320 -0.000 0.000 0.297 155 A C -0.289 177.273 177.584 -0.037 0.000 1.050 155 A CA -0.471 51.465 52.037 -0.168 0.000 0.694 155 A CB 1.110 20.067 19.000 -0.071 0.000 1.277 155 A HN 0.840 nan 8.150 nan 0.000 0.400 156 D N 1.418 121.801 120.400 -0.029 0.000 2.708 156 D HA -0.203 4.437 4.640 -0.000 0.000 0.236 156 D C 1.123 177.420 176.300 -0.004 0.000 1.146 156 D CA 2.602 56.599 54.000 -0.005 0.000 0.662 156 D CB -1.304 39.507 40.800 0.019 0.000 1.059 156 D HN 2.212 nan 8.370 nan 0.000 0.428 157 G N -0.456 108.332 108.800 -0.020 0.000 2.155 157 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.257 157 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.257 157 G C 0.242 175.138 174.900 -0.005 0.000 0.983 157 G CA 0.995 46.086 45.100 -0.016 0.000 0.676 157 G HN 0.497 nan 8.290 nan 0.000 0.528 158 K N -0.706 119.696 120.400 0.004 0.000 2.259 158 K HA 0.677 4.997 4.320 -0.000 0.000 0.252 158 K C -0.774 175.854 176.600 0.047 0.000 0.936 158 K CA -1.098 55.206 56.287 0.029 0.000 0.810 158 K CB 2.271 34.803 32.500 0.053 0.000 1.143 158 K HN 0.087 nan 8.250 nan 0.000 0.427 159 L N 1.562 122.823 121.223 0.064 0.000 2.272 159 L HA 0.356 4.696 4.340 -0.000 0.000 0.289 159 L C -0.803 176.190 176.870 0.206 0.000 1.032 159 L CA 0.355 55.267 54.840 0.120 0.000 0.810 159 L CB 1.462 43.570 42.059 0.081 0.000 1.205 159 L HN 0.510 nan 8.230 nan 0.000 0.422 160 S N 3.262 119.142 115.700 0.300 0.000 2.648 160 S HA 0.753 5.223 4.470 -0.000 0.000 0.305 160 S C -1.357 173.455 174.600 0.352 0.000 1.094 160 S CA -0.587 57.799 58.200 0.310 0.000 0.983 160 S CB 1.692 65.072 63.200 0.300 0.000 1.101 160 S HN 0.834 nan 8.310 nan 0.000 0.514 161 C N 1.870 121.329 119.300 0.264 0.000 2.891 161 C HA 0.653 5.113 4.460 -0.000 0.000 0.342 161 C C -1.394 173.651 174.990 0.091 0.000 1.126 161 C CA -0.366 58.728 59.018 0.127 0.000 1.322 161 C CB 0.961 28.759 27.740 0.097 0.000 1.763 161 C HN 0.982 nan 8.230 nan 0.000 0.491 162 Q N 3.844 123.637 119.800 -0.012 0.000 2.331 162 Q HA 0.724 5.064 4.340 -0.000 0.000 0.267 162 Q C -1.618 174.359 176.000 -0.039 0.000 1.006 162 Q CA -0.621 55.128 55.803 -0.089 0.000 0.818 162 Q CB 1.745 30.431 28.738 -0.085 0.000 1.276 162 Q HN 0.802 nan 8.270 nan 0.000 0.450 163 L N 4.465 125.594 121.223 -0.157 0.000 2.307 163 L HA 0.453 4.793 4.340 -0.000 0.000 0.284 163 L C -1.880 174.868 176.870 -0.203 0.000 1.023 163 L CA -0.509 54.256 54.840 -0.125 0.000 0.810 163 L CB 1.320 43.207 42.059 -0.287 0.000 1.231 163 L HN 0.718 nan 8.230 nan 0.000 0.423 164 Y N 4.255 124.490 120.300 -0.108 0.000 2.434 164 Y HA 0.430 4.980 4.550 -0.001 0.000 0.341 164 Y C -0.371 175.446 175.900 -0.138 0.000 0.965 164 Y CA -0.191 57.785 58.100 -0.206 0.000 1.205 164 Y CB 0.852 39.236 38.460 -0.126 0.000 1.121 164 Y HN 0.728 nan 8.280 nan 0.000 0.507 165 Q N 6.666 125.994 119.800 -0.787 0.000 2.400 165 Q HA 0.244 4.584 4.340 -0.000 0.000 0.255 165 Q C 0.991 176.682 176.000 -0.516 0.000 1.008 165 Q CA -0.630 54.956 55.803 -0.363 0.000 0.841 165 Q CB 0.806 29.483 28.738 -0.101 0.000 1.220 165 Q HN 0.969 nan 8.270 nan 0.000 0.474 166 R N 1.484 121.858 120.500 -0.211 0.000 2.096 166 R HA -0.001 4.339 4.340 -0.000 0.000 0.235 166 R C 0.369 176.699 176.300 0.050 0.000 1.127 166 R CA 1.107 57.161 56.100 -0.076 0.000 0.968 166 R CB 0.106 30.447 30.300 0.069 0.000 0.861 166 R HN 0.303 nan 8.270 nan 0.000 0.440 167 S N -0.813 114.974 115.700 0.146 0.000 2.571 167 S HA 0.450 4.920 4.470 -0.000 0.000 0.284 167 S C -1.633 173.122 174.600 0.259 0.000 1.128 167 S CA -0.840 57.518 58.200 0.263 0.000 0.970 167 S CB 1.858 65.256 63.200 0.329 0.000 1.039 167 S HN 0.389 nan 8.310 nan 0.000 0.485 168 C N 4.729 124.118 119.300 0.149 0.000 2.381 168 C HA 0.569 5.029 4.460 -0.000 0.000 0.328 168 C C -0.765 173.990 174.990 -0.391 0.000 1.190 168 C CA -0.678 58.376 59.018 0.061 0.000 1.369 168 C CB 0.575 28.505 27.740 0.316 0.000 2.029 168 C HN 0.938 nan 8.230 nan 0.000 0.448 169 D N 4.619 124.963 120.400 -0.092 0.000 2.402 169 D HA 0.132 4.772 4.640 -0.000 0.000 0.235 169 D C 1.251 177.596 176.300 0.075 0.000 1.226 169 D CA 0.119 54.137 54.000 0.030 0.000 0.918 169 D CB 1.171 42.188 40.800 0.362 0.000 1.043 169 D HN 0.501 nan 8.370 nan 0.000 0.506 170 V N 4.422 124.333 119.914 -0.005 0.000 2.324 170 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 170 V C 2.018 178.226 176.094 0.191 0.000 1.060 170 V CA 1.550 63.874 62.300 0.040 0.000 1.042 170 V CB -0.741 31.045 31.823 -0.062 0.000 0.650 170 V HN 0.526 nan 8.190 nan 0.000 0.450 171 F N -0.488 119.557 119.950 0.158 0.000 2.118 171 F HA -0.015 4.512 4.527 -0.000 0.000 0.293 171 F C 2.025 177.887 175.800 0.103 0.000 1.102 171 F CA 1.666 59.755 58.000 0.149 0.000 1.247 171 F CB -0.030 39.015 39.000 0.076 0.000 1.017 171 F HN -0.045 nan 8.300 nan 0.000 0.475 172 L N -1.066 120.259 121.223 0.170 0.000 2.145 172 L HA 0.098 4.438 4.340 -0.000 0.000 0.201 172 L C 2.613 179.437 176.870 -0.076 0.000 1.075 172 L CA 1.124 55.962 54.840 -0.004 0.000 0.773 172 L CB -1.191 40.925 42.059 0.095 0.000 0.936 172 L HN 0.276 nan 8.230 nan 0.000 0.451 173 G N -0.269 108.545 108.800 0.023 0.000 2.396 173 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.214 173 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.214 173 G C 1.500 176.449 174.900 0.083 0.000 1.166 173 G CA 0.173 45.286 45.100 0.022 0.000 0.793 173 G HN 0.116 nan 8.290 nan 0.000 0.533 174 L N 1.760 123.024 121.223 0.068 0.000 2.012 174 L HA 0.034 4.374 4.340 -0.000 0.000 0.210 174 L C 0.029 176.857 176.870 -0.071 0.000 1.073 174 L CA 1.914 56.755 54.840 0.003 0.000 0.748 174 L CB -1.061 40.992 42.059 -0.009 0.000 0.891 174 L HN 0.088 nan 8.230 nan 0.000 0.431 175 P HA -0.172 nan 4.420 nan 0.000 0.215 175 P C 1.572 178.820 177.300 -0.087 0.000 1.153 175 P CA 1.524 64.481 63.100 -0.239 0.000 0.853 175 P CB -0.119 31.439 31.700 -0.237 0.000 0.788 176 F N -0.177 119.672 119.950 -0.169 0.000 2.113 176 F HA -0.130 4.396 4.527 -0.000 0.000 0.297 176 F C 2.021 177.760 175.800 -0.100 0.000 1.103 176 F CA 1.558 59.488 58.000 -0.117 0.000 1.248 176 F CB -1.543 37.423 39.000 -0.057 0.000 0.999 176 F HN -0.079 nan 8.300 nan 0.000 0.475 177 N N 0.202 118.996 118.700 0.157 0.000 2.120 177 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 177 N C 1.908 177.472 175.510 0.089 0.000 1.024 177 N CA 1.398 54.539 53.050 0.152 0.000 0.852 177 N CB -0.217 38.417 38.487 0.246 0.000 1.003 177 N HN 0.180 nan 8.380 nan 0.000 0.424 178 I N 0.886 121.411 120.570 -0.075 0.000 2.163 178 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 178 I C 2.481 178.305 176.117 -0.487 0.000 1.081 178 I CA 0.926 62.081 61.300 -0.241 0.000 1.353 178 I CB -0.424 37.320 38.000 -0.426 0.000 1.054 178 I HN 0.164 nan 8.210 nan 0.000 0.407 179 A N -0.102 122.434 122.820 -0.473 0.000 1.883 179 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 179 A C 2.493 179.870 177.584 -0.346 0.000 1.186 179 A CA 2.401 54.111 52.037 -0.545 0.000 0.624 179 A CB -1.006 17.738 19.000 -0.427 0.000 0.822 179 A HN 0.420 nan 8.150 nan 0.000 0.444 180 S N -1.685 113.858 115.700 -0.261 0.000 2.359 180 S HA -0.226 4.244 4.470 -0.000 0.000 0.223 180 S C 1.918 176.319 174.600 -0.332 0.000 1.039 180 S CA 1.943 59.999 58.200 -0.240 0.000 1.042 180 S CB -0.550 62.553 63.200 -0.162 0.000 0.915 180 S HN 0.613 nan 8.310 nan 0.000 0.439 181 Y N 1.353 121.410 120.300 -0.405 0.000 2.314 181 Y HA 0.145 4.695 4.550 0.000 0.000 0.293 181 Y C 2.639 178.181 175.900 -0.596 0.000 1.129 181 Y CA 0.754 58.532 58.100 -0.538 0.000 1.201 181 Y CB -0.607 37.422 38.460 -0.718 0.000 0.999 181 Y HN 0.383 nan 8.280 nan 0.000 0.541 182 A N -0.402 122.075 122.820 -0.573 0.000 1.933 182 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 182 A C 2.125 179.778 177.584 0.115 0.000 1.175 182 A CA 1.478 53.318 52.037 -0.329 0.000 0.628 182 A CB -0.934 17.727 19.000 -0.566 0.000 0.814 182 A HN 0.417 nan 8.150 nan 0.000 0.444 183 L N -0.785 120.477 121.223 0.065 0.000 1.994 183 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 183 L C 2.290 179.145 176.870 -0.025 0.000 1.071 183 L CA 1.965 56.823 54.840 0.030 0.000 0.745 183 L CB -0.599 41.346 42.059 -0.192 0.000 0.892 183 L HN 0.383 nan 8.230 nan 0.000 0.431 184 L N -1.272 119.891 121.223 -0.100 0.000 2.079 184 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 184 L C 2.293 179.196 176.870 0.055 0.000 1.081 184 L CA 1.734 56.535 54.840 -0.064 0.000 0.752 184 L CB -0.615 41.367 42.059 -0.129 0.000 0.896 184 L HN 0.123 nan 8.230 nan 0.000 0.433 185 V N -0.677 119.306 119.914 0.115 0.000 2.358 185 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 185 V C 2.539 178.677 176.094 0.074 0.000 1.047 185 V CA 1.924 64.330 62.300 0.176 0.000 1.035 185 V CB -0.957 30.967 31.823 0.169 0.000 0.658 185 V HN 0.568 nan 8.190 nan 0.000 0.452 186 H N -0.700 118.401 119.070 0.051 0.000 2.353 186 H HA -0.126 4.430 4.556 -0.000 0.000 0.300 186 H C 2.399 177.731 175.328 0.006 0.000 1.090 186 H CA 2.082 58.155 56.048 0.043 0.000 1.327 186 H CB -0.068 29.724 29.762 0.050 0.000 1.383 186 H HN 0.374 nan 8.280 nan 0.000 0.508 187 M N -0.446 119.190 119.600 0.059 0.000 2.067 187 M HA -0.189 4.291 4.480 -0.000 0.000 0.260 187 M C 2.527 178.802 176.300 -0.041 0.000 1.069 187 M CA 1.364 56.601 55.300 -0.106 0.000 1.117 187 M CB -0.117 32.252 32.600 -0.385 0.000 1.334 187 M HN 0.144 nan 8.290 nan 0.000 0.407 188 M N 0.004 119.562 119.600 -0.069 0.000 2.117 188 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 188 M C 2.489 178.732 176.300 -0.095 0.000 1.065 188 M CA 1.895 57.115 55.300 -0.134 0.000 1.114 188 M CB -1.254 31.183 32.600 -0.271 0.000 1.361 188 M HN 0.381 nan 8.290 nan 0.000 0.408 189 A N -0.584 122.206 122.820 -0.050 0.000 1.933 189 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 189 A C 2.107 179.687 177.584 -0.007 0.000 1.175 189 A CA 1.851 53.867 52.037 -0.035 0.000 0.628 189 A CB -0.788 18.189 19.000 -0.040 0.000 0.814 189 A HN 0.628 nan 8.150 nan 0.000 0.444 190 Q N -1.089 118.730 119.800 0.033 0.000 2.046 190 Q HA -0.216 4.124 4.340 -0.000 0.000 0.200 190 Q C 2.117 178.141 176.000 0.040 0.000 0.975 190 Q CA 1.494 57.332 55.803 0.059 0.000 0.836 190 Q CB -0.155 28.660 28.738 0.130 0.000 0.896 190 Q HN 0.600 nan 8.270 nan 0.000 0.428 191 Q N -0.581 119.245 119.800 0.044 0.000 2.170 191 Q HA -0.113 4.227 4.340 -0.000 0.000 0.203 191 Q C 1.745 177.730 176.000 -0.025 0.000 0.976 191 Q CA 1.037 56.847 55.803 0.012 0.000 0.858 191 Q CB -0.074 28.665 28.738 0.002 0.000 0.907 191 Q HN 0.452 nan 8.270 nan 0.000 0.433 192 C N 0.731 120.006 119.300 -0.041 0.000 2.855 192 C HA 0.130 4.589 4.460 -0.000 0.000 0.279 192 C C 0.128 175.096 174.990 -0.036 0.000 1.270 192 C CA -0.763 58.224 59.018 -0.051 0.000 1.702 192 C CB -0.625 27.065 27.740 -0.082 0.000 1.949 192 C HN 0.463 nan 8.230 nan 0.000 0.618 193 D N 1.312 121.699 120.400 -0.022 0.000 2.697 193 D HA -0.148 4.492 4.640 -0.000 0.000 0.238 193 D C -0.425 175.864 176.300 -0.018 0.000 1.152 193 D CA 0.840 54.830 54.000 -0.016 0.000 0.666 193 D CB -0.697 40.093 40.800 -0.017 0.000 1.037 193 D HN 0.489 nan 8.370 nan 0.000 0.423 194 L N -0.006 121.206 121.223 -0.018 0.000 2.309 194 L HA 0.395 4.735 4.340 -0.000 0.000 0.261 194 L C 0.810 177.673 176.870 -0.011 0.000 1.021 194 L CA -0.947 53.882 54.840 -0.017 0.000 0.823 194 L CB 1.930 43.973 42.059 -0.025 0.000 1.366 194 L HN -0.189 nan 8.230 nan 0.000 0.423 195 E N 0.847 121.043 120.200 -0.006 0.000 2.318 195 E HA 0.292 4.641 4.350 -0.000 0.000 0.265 195 E C -0.808 175.782 176.600 -0.016 0.000 1.069 195 E CA -0.434 55.963 56.400 -0.004 0.000 0.893 195 E CB 2.147 31.853 29.700 0.009 0.000 1.076 195 E HN 0.347 nan 8.360 nan 0.000 0.414 196 V N -0.341 119.543 119.914 -0.049 0.000 2.583 196 V HA 0.599 4.719 4.120 -0.000 0.000 0.287 196 V C 0.652 176.751 176.094 0.009 0.000 1.051 196 V CA 0.053 62.304 62.300 -0.082 0.000 1.010 196 V CB 0.980 32.633 31.823 -0.284 0.000 0.988 196 V HN 0.701 nan 8.190 nan 0.000 0.478 197 G N 3.077 111.914 108.800 0.062 0.000 3.441 197 G HA2 0.390 4.350 3.960 -0.000 0.000 0.195 197 G HA3 0.390 4.350 3.960 -0.000 0.000 0.195 197 G C -0.632 174.348 174.900 0.134 0.000 1.633 197 G CA -0.290 44.873 45.100 0.106 0.000 0.895 197 G HN 0.709 nan 8.290 nan 0.000 0.654 198 D N -0.541 119.958 120.400 0.165 0.000 2.269 198 D HA 0.482 5.122 4.640 -0.000 0.000 0.244 198 D C -1.483 174.980 176.300 0.271 0.000 0.992 198 D CA -0.295 53.817 54.000 0.187 0.000 0.894 198 D CB 2.378 43.247 40.800 0.115 0.000 1.248 198 D HN 0.048 nan 8.370 nan 0.000 0.468 199 F N 1.877 121.929 119.950 0.170 0.000 2.402 199 F HA 0.379 4.906 4.527 0.000 0.000 0.355 199 F C -1.105 174.838 175.800 0.239 0.000 1.123 199 F CA -0.913 57.197 58.000 0.183 0.000 1.021 199 F CB 0.892 39.996 39.000 0.174 0.000 1.160 199 F HN -0.031 nan 8.300 nan 0.000 0.451 200 V N 6.980 126.652 119.914 -0.403 0.000 2.350 200 V HA 0.142 4.262 4.120 -0.000 0.000 0.276 200 V C -0.915 174.814 176.094 -0.608 0.000 1.028 200 V CA -0.716 61.361 62.300 -0.372 0.000 0.860 200 V CB 0.920 32.614 31.823 -0.216 0.000 0.990 200 V HN 0.831 nan 8.190 nan 0.000 0.453 201 W N 4.635 125.571 121.300 -0.607 0.000 2.391 201 W HA 0.632 5.292 4.660 -0.001 0.000 0.311 201 W C -0.150 176.218 176.519 -0.252 0.000 1.087 201 W CA -0.105 56.965 57.345 -0.460 0.000 1.209 201 W CB 1.570 30.918 29.460 -0.188 0.000 1.273 201 W HN 0.516 nan 8.180 nan 0.000 0.482 202 T N 5.143 119.150 114.554 -0.912 0.000 2.809 202 T HA 0.579 4.929 4.350 -0.000 0.000 0.284 202 T C -0.053 173.723 174.700 -1.541 0.000 0.992 202 T CA -0.473 61.099 62.100 -0.880 0.000 0.957 202 T CB 1.230 69.830 68.868 -0.447 0.000 0.942 202 T HN 0.590 nan 8.240 nan 0.000 0.439 203 G N 1.065 109.020 108.800 -1.408 0.000 2.454 203 G HA2 0.646 4.606 3.960 -0.000 0.000 0.329 203 G HA3 0.646 4.606 3.960 -0.000 0.000 0.329 203 G C 0.471 174.955 174.900 -0.693 0.000 1.177 203 G CA -0.522 43.878 45.100 -1.167 0.000 0.951 203 G HN 0.787 nan 8.290 nan 0.000 0.485 204 G N -0.578 107.888 108.800 -0.556 0.000 2.756 204 G HA2 0.189 4.149 3.960 -0.000 0.000 0.203 204 G HA3 0.189 4.149 3.960 -0.000 0.000 0.203 204 G C -0.145 174.753 174.900 -0.004 0.000 2.015 204 G CA 0.051 44.928 45.100 -0.371 0.000 0.835 204 G HN 0.562 nan 8.290 nan 0.000 0.648 205 D N 1.576 122.154 120.400 0.297 0.000 2.359 205 D HA 0.273 4.913 4.640 -0.000 0.000 0.250 205 D C -0.480 176.010 176.300 0.317 0.000 1.264 205 D CA 0.160 54.390 54.000 0.384 0.000 0.911 205 D CB 0.132 41.134 40.800 0.337 0.000 1.056 205 D HN -0.023 nan 8.370 nan 0.000 0.499 206 T N 5.723 120.412 114.554 0.225 0.000 2.749 206 T HA 0.329 4.678 4.350 -0.000 0.000 0.287 206 T C -0.057 174.682 174.700 0.064 0.000 0.970 206 T CA -0.657 61.505 62.100 0.103 0.000 0.980 206 T CB 0.785 69.742 68.868 0.149 0.000 0.924 206 T HN 0.448 nan 8.240 nan 0.000 0.456 207 H N 1.595 120.674 119.070 0.015 0.000 2.985 207 H HA 0.625 5.181 4.556 -0.000 0.000 0.360 207 H C -1.756 173.526 175.328 -0.077 0.000 1.221 207 H CA -1.377 54.627 56.048 -0.073 0.000 1.121 207 H CB 1.179 30.834 29.762 -0.179 0.000 1.854 207 H HN 0.360 nan 8.280 nan 0.000 0.551 208 L N 2.193 123.441 121.223 0.041 0.000 2.349 208 L HA 0.285 4.625 4.340 -0.000 0.000 0.278 208 L C -0.891 175.979 176.870 -0.001 0.000 0.996 208 L CA -0.919 53.962 54.840 0.067 0.000 0.825 208 L CB 1.253 43.335 42.059 0.039 0.000 1.243 208 L HN 0.490 nan 8.230 nan 0.000 0.412 209 Y N 1.190 121.515 120.300 0.042 0.000 2.411 209 Y HA -0.091 4.459 4.550 0.000 0.000 0.333 209 Y C 1.820 177.635 175.900 -0.142 0.000 1.186 209 Y CA 0.600 58.621 58.100 -0.132 0.000 1.381 209 Y CB 1.250 39.461 38.460 -0.415 0.000 1.273 209 Y HN 0.746 nan 8.280 nan 0.000 0.546 210 S N 0.645 116.381 115.700 0.060 0.000 2.402 210 S HA -0.256 4.214 4.470 -0.000 0.000 0.233 210 S C 1.059 175.669 174.600 0.017 0.000 1.030 210 S CA 1.504 59.721 58.200 0.028 0.000 1.003 210 S CB -0.472 62.746 63.200 0.029 0.000 0.813 210 S HN 0.827 nan 8.310 nan 0.000 0.477 211 N N 0.572 119.264 118.700 -0.013 0.000 2.346 211 N HA 0.038 4.778 4.740 -0.000 0.000 0.225 211 N C 0.187 175.757 175.510 0.100 0.000 1.144 211 N CA 0.001 53.054 53.050 0.005 0.000 0.837 211 N CB -0.988 37.492 38.487 -0.011 0.000 1.069 211 N HN 0.716 nan 8.380 nan 0.000 0.487 212 H N -0.960 118.070 119.070 -0.066 0.000 2.916 212 H HA 0.286 4.841 4.556 -0.000 0.000 0.262 212 H C 1.014 176.181 175.328 -0.268 0.000 1.178 212 H CA -0.502 55.401 56.048 -0.241 0.000 1.090 212 H CB 0.677 30.312 29.762 -0.212 0.000 1.657 212 H HN 0.012 nan 8.280 nan 0.000 0.601 213 M N 0.589 120.170 119.600 -0.032 0.000 2.086 213 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 213 M C 1.261 177.525 176.300 -0.060 0.000 1.067 213 M CA 1.369 56.621 55.300 -0.081 0.000 1.116 213 M CB -0.471 32.144 32.600 0.025 0.000 1.348 213 M HN 0.300 nan 8.290 nan 0.000 0.407 214 D N 0.102 120.509 120.400 0.012 0.000 2.117 214 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 214 D C 2.128 178.412 176.300 -0.026 0.000 0.987 214 D CA 1.129 55.160 54.000 0.052 0.000 0.829 214 D CB -0.231 40.584 40.800 0.026 0.000 0.961 214 D HN 0.344 nan 8.370 nan 0.000 0.460 215 Q N 0.007 119.701 119.800 -0.177 0.000 2.084 215 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 215 Q C 2.248 178.143 176.000 -0.174 0.000 0.978 215 Q CA 1.487 57.117 55.803 -0.289 0.000 0.844 215 Q CB -0.590 27.628 28.738 -0.867 0.000 0.898 215 Q HN 0.191 nan 8.270 nan 0.000 0.426 216 T N 0.024 114.427 114.554 -0.252 0.000 2.708 216 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 216 T C 1.395 176.042 174.700 -0.087 0.000 1.037 216 T CA 1.393 63.425 62.100 -0.113 0.000 1.146 216 T CB -0.298 68.438 68.868 -0.219 0.000 0.865 216 T HN 0.352 nan 8.240 nan 0.000 0.435 217 H N 0.442 119.513 119.070 0.001 0.000 2.387 217 H HA 0.036 4.592 4.556 -0.001 0.000 0.299 217 H C 2.262 177.597 175.328 0.011 0.000 1.090 217 H CA 0.968 57.019 56.048 0.004 0.000 1.332 217 H CB -0.570 29.189 29.762 -0.005 0.000 1.386 217 H HN 0.188 nan 8.280 nan 0.000 0.516 218 L N 1.169 122.466 121.223 0.124 0.000 2.027 218 L HA -0.152 4.188 4.340 -0.000 0.000 0.206 218 L C 2.554 179.464 176.870 0.067 0.000 1.074 218 L CA 1.774 56.662 54.840 0.081 0.000 0.745 218 L CB -0.757 41.342 42.059 0.066 0.000 0.898 218 L HN 0.148 nan 8.230 nan 0.000 0.433 219 Q N -0.825 119.035 119.800 0.099 0.000 2.124 219 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 219 Q C 2.189 178.216 176.000 0.046 0.000 0.977 219 Q CA 1.600 57.459 55.803 0.094 0.000 0.850 219 Q CB -0.188 28.680 28.738 0.216 0.000 0.901 219 Q HN 0.616 nan 8.270 nan 0.000 0.429 220 L N 0.621 121.878 121.223 0.056 0.000 2.362 220 L HA -0.094 4.246 4.340 -0.000 0.000 0.219 220 L C 2.241 179.125 176.870 0.024 0.000 1.134 220 L CA 1.039 55.901 54.840 0.038 0.000 0.807 220 L CB -0.228 41.858 42.059 0.046 0.000 0.927 220 L HN 0.325 nan 8.230 nan 0.000 0.447 221 S N -1.236 114.475 115.700 0.019 0.000 2.562 221 S HA 0.054 4.523 4.470 -0.000 0.000 0.221 221 S C 0.934 175.513 174.600 -0.034 0.000 0.975 221 S CA -0.321 57.882 58.200 0.005 0.000 0.918 221 S CB -0.001 63.209 63.200 0.016 0.000 0.772 221 S HN 0.299 nan 8.310 nan 0.000 0.531 222 R N 1.437 121.880 120.500 -0.095 0.000 2.500 222 R HA 0.452 4.792 4.340 -0.000 0.000 0.277 222 R C -0.444 175.773 176.300 -0.138 0.000 1.026 222 R CA -0.532 55.428 56.100 -0.234 0.000 1.058 222 R CB 0.541 30.494 30.300 -0.579 0.000 1.078 222 R HN 0.221 nan 8.270 nan 0.000 0.509 223 E N 2.644 122.807 120.200 -0.063 0.000 2.227 223 E HA 0.235 4.585 4.350 -0.000 0.000 0.282 223 E C -2.273 174.418 176.600 0.151 0.000 1.015 223 E CA -2.181 54.257 56.400 0.064 0.000 0.823 223 E CB 1.392 31.154 29.700 0.103 0.000 1.081 223 E HN 0.271 nan 8.360 nan 0.000 0.396 224 P HA 0.136 nan 4.420 nan 0.000 0.271 224 P C -0.274 177.111 177.300 0.141 0.000 1.216 224 P CA 0.134 63.318 63.100 0.139 0.000 0.771 224 P CB 0.725 32.491 31.700 0.109 0.000 0.864 225 R N 3.560 124.142 120.500 0.138 0.000 2.674 225 R HA 0.479 4.819 4.340 -0.000 0.000 0.266 225 R C -2.149 174.198 176.300 0.079 0.000 1.016 225 R CA -1.982 54.166 56.100 0.081 0.000 1.062 225 R CB -0.265 30.046 30.300 0.019 0.000 1.142 225 R HN 0.339 nan 8.270 nan 0.000 0.517 226 P HA -0.073 nan 4.420 nan 0.000 0.263 226 P C -0.533 176.823 177.300 0.093 0.000 1.175 226 P CA 0.424 63.566 63.100 0.070 0.000 0.761 226 P CB 0.398 32.130 31.700 0.052 0.000 0.794 227 L N 5.506 126.789 121.223 0.100 0.000 2.456 227 L HA 0.205 4.545 4.340 -0.000 0.000 0.272 227 L C -1.441 175.504 176.870 0.124 0.000 1.189 227 L CA -1.612 53.298 54.840 0.117 0.000 0.846 227 L CB 0.016 42.137 42.059 0.104 0.000 1.111 227 L HN 0.313 nan 8.230 nan 0.000 0.475 228 P HA 0.195 nan 4.420 nan 0.000 0.277 228 P C -1.321 176.036 177.300 0.095 0.000 1.271 228 P CA -0.586 62.589 63.100 0.125 0.000 0.795 228 P CB 0.883 32.666 31.700 0.138 0.000 1.101 229 K N 0.564 120.982 120.400 0.030 0.000 2.244 229 K HA 0.441 4.761 4.320 -0.000 0.000 0.260 229 K C -0.412 176.108 176.600 -0.134 0.000 0.951 229 K CA -1.003 55.281 56.287 -0.005 0.000 0.826 229 K CB 1.183 33.685 32.500 0.003 0.000 1.108 229 K HN 0.370 nan 8.250 nan 0.000 0.433 230 L N 4.002 125.082 121.223 -0.238 0.000 2.276 230 L HA 0.409 4.749 4.340 -0.000 0.000 0.286 230 L C -0.829 175.879 176.870 -0.270 0.000 1.061 230 L CA -0.188 54.367 54.840 -0.475 0.000 0.807 230 L CB 0.454 41.957 42.059 -0.926 0.000 1.177 230 L HN 0.414 nan 8.230 nan 0.000 0.429 231 I N 7.022 127.462 120.570 -0.218 0.000 2.418 231 I HA 0.328 4.498 4.170 -0.000 0.000 0.287 231 I C -0.318 175.719 176.117 -0.134 0.000 1.008 231 I CA -0.374 60.846 61.300 -0.132 0.000 1.104 231 I CB 1.539 39.475 38.000 -0.106 0.000 1.264 231 I HN 0.549 nan 8.210 nan 0.000 0.438 232 I N 6.585 127.092 120.570 -0.106 0.000 2.337 232 I HA 0.235 4.404 4.170 -0.000 0.000 0.285 232 I C 1.384 177.412 176.117 -0.148 0.000 1.041 232 I CA -0.438 60.769 61.300 -0.156 0.000 1.199 232 I CB 1.016 38.982 38.000 -0.058 0.000 1.370 232 I HN 0.531 nan 8.210 nan 0.000 0.470 233 K N 4.466 124.751 120.400 -0.191 0.000 2.103 233 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 233 K C 1.089 177.605 176.600 -0.139 0.000 1.048 233 K CA 1.203 57.401 56.287 -0.147 0.000 0.930 233 K CB 0.105 32.515 32.500 -0.150 0.000 0.716 233 K HN 0.508 nan 8.250 nan 0.000 0.444 234 R N 0.939 121.328 120.500 -0.184 0.000 2.888 234 R HA 0.235 4.575 4.340 -0.000 0.000 0.266 234 R C -1.457 174.720 176.300 -0.205 0.000 1.020 234 R CA -0.706 55.287 56.100 -0.179 0.000 0.963 234 R CB 1.549 31.730 30.300 -0.198 0.000 1.197 234 R HN -0.214 nan 8.270 nan 0.000 0.481 235 K N 3.318 123.604 120.400 -0.190 0.000 2.527 235 K HA 0.388 4.708 4.320 -0.000 0.000 0.240 235 K C -2.434 174.007 176.600 -0.264 0.000 0.989 235 K CA -1.796 54.369 56.287 -0.203 0.000 0.985 235 K CB 1.431 33.869 32.500 -0.102 0.000 1.221 235 K HN 0.356 nan 8.250 nan 0.000 0.458 236 P HA 0.021 nan 4.420 nan 0.000 0.271 236 P C 0.253 177.421 177.300 -0.220 0.000 1.244 236 P CA -0.278 62.592 63.100 -0.384 0.000 0.793 236 P CB 0.677 31.987 31.700 -0.650 0.000 0.984 237 E N -0.546 119.575 120.200 -0.131 0.000 2.110 237 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 237 E C 0.512 177.090 176.600 -0.037 0.000 0.988 237 E CA 1.220 57.583 56.400 -0.062 0.000 0.804 237 E CB 0.040 29.726 29.700 -0.023 0.000 0.745 237 E HN 0.559 nan 8.360 nan 0.000 0.458 238 S N -1.111 114.569 115.700 -0.034 0.000 2.671 238 S HA 0.232 4.702 4.470 -0.000 0.000 0.277 238 S C 0.443 175.038 174.600 -0.009 0.000 1.165 238 S CA -0.832 57.367 58.200 -0.002 0.000 0.822 238 S CB 1.145 64.414 63.200 0.114 0.000 1.150 238 S HN 0.002 nan 8.310 nan 0.000 0.479 239 I N 0.070 120.562 120.570 -0.129 0.000 2.567 239 I HA 0.109 4.279 4.170 -0.000 0.000 0.257 239 I C 0.696 176.766 176.117 -0.078 0.000 1.184 239 I CA 1.179 62.426 61.300 -0.089 0.000 1.451 239 I CB -0.544 37.200 38.000 -0.425 0.000 1.089 239 I HN 0.644 nan 8.210 nan 0.000 0.441 240 F N -0.117 119.961 119.950 0.213 0.000 2.765 240 F HA 0.162 4.689 4.527 -0.000 0.000 0.302 240 F C 1.306 177.203 175.800 0.160 0.000 1.111 240 F CA 0.026 58.133 58.000 0.180 0.000 1.359 240 F CB -0.411 38.658 39.000 0.117 0.000 1.097 240 F HN 0.086 nan 8.300 nan 0.000 0.577 241 D N -1.369 119.176 120.400 0.242 0.000 2.462 241 D HA 0.036 4.676 4.640 -0.000 0.000 0.221 241 D C -0.023 176.300 176.300 0.038 0.000 1.173 241 D CA 0.052 54.121 54.000 0.115 0.000 0.831 241 D CB -0.007 40.803 40.800 0.018 0.000 1.001 241 D HN 0.133 nan 8.370 nan 0.000 0.499 242 Y N 1.067 121.418 120.300 0.086 0.000 2.357 242 Y HA 0.301 4.851 4.550 -0.000 0.000 0.340 242 Y C 1.109 177.081 175.900 0.120 0.000 1.260 242 Y CA 0.129 58.266 58.100 0.062 0.000 1.425 242 Y CB 0.750 39.297 38.460 0.145 0.000 1.326 242 Y HN -0.361 nan 8.280 nan 0.000 0.580 243 R N 0.596 121.229 120.500 0.222 0.000 2.795 243 R HA 0.254 4.594 4.340 -0.000 0.000 0.275 243 R C 0.233 176.710 176.300 0.295 0.000 0.981 243 R CA -0.741 55.502 56.100 0.238 0.000 0.917 243 R CB 0.907 31.288 30.300 0.135 0.000 1.202 243 R HN 0.657 nan 8.270 nan 0.000 0.469 244 F N 2.369 122.416 119.950 0.161 0.000 2.120 244 F HA -0.252 4.275 4.527 -0.000 0.000 0.300 244 F C 1.932 177.814 175.800 0.135 0.000 1.095 244 F CA 2.382 60.445 58.000 0.105 0.000 1.249 244 F CB 0.206 39.158 39.000 -0.079 0.000 0.995 244 F HN 0.726 nan 8.300 nan 0.000 0.480 245 E N -0.841 119.473 120.200 0.190 0.000 2.267 245 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 245 E C 1.193 177.713 176.600 -0.133 0.000 0.998 245 E CA 1.456 57.876 56.400 0.034 0.000 0.830 245 E CB -0.673 29.075 29.700 0.081 0.000 0.751 245 E HN 0.425 nan 8.360 nan 0.000 0.491 246 D N 0.088 120.341 120.400 -0.246 0.000 2.371 246 D HA 0.017 4.657 4.640 -0.000 0.000 0.221 246 D C -0.330 175.576 176.300 -0.656 0.000 0.986 246 D CA 0.562 54.282 54.000 -0.467 0.000 0.899 246 D CB -0.083 40.357 40.800 -0.600 0.000 0.902 246 D HN 0.164 nan 8.370 nan 0.000 0.530 247 F N 0.889 120.687 119.950 -0.253 0.000 2.450 247 F HA 0.386 4.913 4.527 -0.000 0.000 0.332 247 F C 0.799 176.386 175.800 -0.356 0.000 1.093 247 F CA -0.670 57.129 58.000 -0.335 0.000 1.003 247 F CB 1.479 40.212 39.000 -0.446 0.000 1.151 247 F HN -0.406 nan 8.300 nan 0.000 0.474 248 E N 2.890 123.006 120.200 -0.141 0.000 2.263 248 E HA 0.404 4.754 4.350 -0.000 0.000 0.268 248 E C -1.366 175.106 176.600 -0.212 0.000 0.884 248 E CA -0.613 55.687 56.400 -0.168 0.000 0.766 248 E CB 2.832 32.454 29.700 -0.130 0.000 1.196 248 E HN 0.381 nan 8.360 nan 0.000 0.416 249 I N 2.243 122.687 120.570 -0.210 0.000 2.359 249 I HA 0.144 4.314 4.170 -0.000 0.000 0.284 249 I C 0.372 176.433 176.117 -0.092 0.000 1.018 249 I CA -0.210 60.955 61.300 -0.225 0.000 1.173 249 I CB 1.199 39.025 38.000 -0.290 0.000 1.326 249 I HN 0.305 nan 8.210 nan 0.000 0.462 250 E N 5.297 125.455 120.200 -0.070 0.000 2.200 250 E HA 0.495 4.845 4.350 -0.000 0.000 0.283 250 E C 0.710 177.328 176.600 0.029 0.000 1.015 250 E CA -0.172 56.217 56.400 -0.018 0.000 0.819 250 E CB 0.760 30.444 29.700 -0.027 0.000 1.081 250 E HN 0.846 nan 8.360 nan 0.000 0.397 251 G N 4.069 112.897 108.800 0.046 0.000 2.212 251 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.255 251 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.255 251 G C -0.812 174.161 174.900 0.120 0.000 1.062 251 G CA 0.296 45.432 45.100 0.059 0.000 0.815 251 G HN 0.520 nan 8.290 nan 0.000 0.497 252 Y N 1.225 121.511 120.300 -0.023 0.000 2.518 252 Y HA 0.567 5.117 4.550 -0.000 0.000 0.344 252 Y C -0.262 175.625 175.900 -0.022 0.000 0.982 252 Y CA -1.884 56.205 58.100 -0.019 0.000 1.234 252 Y CB 1.333 39.778 38.460 -0.025 0.000 1.114 252 Y HN 0.121 nan 8.280 nan 0.000 0.515 253 D N 8.865 129.079 120.400 -0.310 0.000 2.441 253 D HA 0.301 4.941 4.640 -0.000 0.000 0.287 253 D C -2.905 173.138 176.300 -0.428 0.000 1.198 253 D CA -1.992 51.808 54.000 -0.332 0.000 0.894 253 D CB 1.032 41.730 40.800 -0.170 0.000 1.070 253 D HN 0.275 nan 8.370 nan 0.000 0.499 254 P HA 0.196 nan 4.420 nan 0.000 0.278 254 P C 0.077 177.226 177.300 -0.251 0.000 1.266 254 P CA -0.391 62.458 63.100 -0.419 0.000 0.807 254 P CB 1.309 32.691 31.700 -0.529 0.000 1.094 255 H N -0.519 118.490 119.070 -0.102 0.000 2.597 255 H HA 0.216 4.772 4.556 0.000 0.000 0.370 255 H C -1.776 173.529 175.328 -0.039 0.000 1.281 255 H CA -0.971 55.048 56.048 -0.048 0.000 1.422 255 H CB -0.485 29.272 29.762 -0.008 0.000 1.524 255 H HN 0.287 nan 8.280 nan 0.000 0.607 256 P HA 0.000 nan 4.420 nan 0.000 0.269 256 P C 0.208 177.556 177.300 0.079 0.000 1.215 256 P CA -0.055 63.084 63.100 0.067 0.000 0.780 256 P CB 0.318 32.055 31.700 0.062 0.000 0.898 257 G N 1.738 110.576 108.800 0.063 0.000 2.614 257 G HA2 0.381 4.341 3.960 -0.000 0.000 0.239 257 G HA3 0.381 4.341 3.960 -0.000 0.000 0.239 257 G C -0.606 174.347 174.900 0.089 0.000 1.240 257 G CA -0.395 44.749 45.100 0.073 0.000 0.842 257 G HN 0.430 nan 8.290 nan 0.000 0.584 258 I N 0.877 121.521 120.570 0.123 0.000 2.439 258 I HA 0.236 4.406 4.170 -0.000 0.000 0.285 258 I C 0.083 176.306 176.117 0.177 0.000 1.021 258 I CA -0.649 60.751 61.300 0.167 0.000 1.091 258 I CB 2.018 40.195 38.000 0.296 0.000 1.242 258 I HN 0.310 nan 8.210 nan 0.000 0.439 259 K N 4.760 125.221 120.400 0.100 0.000 2.270 259 K HA 0.738 5.057 4.320 -0.000 0.000 0.276 259 K C -0.349 176.284 176.600 0.055 0.000 1.023 259 K CA -0.318 56.015 56.287 0.076 0.000 0.955 259 K CB 1.554 34.075 32.500 0.036 0.000 0.975 259 K HN 0.715 nan 8.250 nan 0.000 0.471 260 A N 3.791 126.644 122.820 0.054 0.000 2.517 260 A HA 0.451 4.771 4.320 -0.000 0.000 0.297 260 A C -2.641 174.985 177.584 0.069 0.000 1.050 260 A CA -1.385 50.640 52.037 -0.020 0.000 0.694 260 A CB 1.067 19.900 19.000 -0.279 0.000 1.277 260 A HN 0.515 nan 8.150 nan 0.000 0.400 261 P HA 0.381 nan 4.420 nan 0.000 0.275 261 P C -0.426 176.969 177.300 0.158 0.000 1.227 261 P CA -0.030 63.131 63.100 0.101 0.000 0.781 261 P CB 1.040 32.776 31.700 0.060 0.000 0.906 262 V N 2.110 122.069 119.914 0.075 0.000 2.509 262 V HA 0.413 4.533 4.120 -0.000 0.000 0.284 262 V C 0.837 176.919 176.094 -0.020 0.000 1.047 262 V CA -0.735 61.607 62.300 0.070 0.000 0.952 262 V CB 0.919 32.822 31.823 0.133 0.000 0.988 262 V HN 0.753 nan 8.190 nan 0.000 0.469 263 A N 6.253 128.981 122.820 -0.153 0.000 2.302 263 A HA 0.647 4.966 4.320 -0.000 0.000 0.295 263 A C -0.056 177.568 177.584 0.067 0.000 1.235 263 A CA -0.288 51.625 52.037 -0.206 0.000 0.876 263 A CB -0.207 18.398 19.000 -0.658 0.000 1.133 263 A HN 0.758 nan 8.150 nan 0.000 0.533 264 I N 0.000 120.613 120.570 0.071 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 61.393 61.300 0.155 0.000 1.566 264 I CB 0.000 37.922 38.000 -0.130 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494