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 2oh1_1_B DATA FIRST_RESID 3 DATA SEQUENCE QNKITAGGLE FLVRFAAPTD RLKINDLXID TARWLKESGS TQWSDILHGF DATA SEQUENCE DVHNIEQRIE LGEVALFETE AGALAGAXII RKTPSDWDTD LWEDLAIDKA DATA SEQUENCE YYLHRIXVSR AFSGISLSKQ XIYFAEKLGI EXSVPFIRLD CIESNETLNQ DATA SEQUENCE XYVRYGFQFS GKKNGFYLYQ KELS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.091 176.000 0.151 0.000 1.003 3 Q CA 0.000 55.861 55.803 0.096 0.000 1.022 3 Q CB 0.000 28.780 28.738 0.070 0.000 1.108 4 N N 0.594 119.364 118.700 0.115 0.000 2.642 4 N HA 0.318 5.056 4.740 -0.003 0.000 0.308 4 N C -1.541 173.987 175.510 0.030 0.000 1.914 4 N CA -0.042 53.065 53.050 0.094 0.000 0.893 4 N CB 1.725 40.239 38.487 0.046 0.000 1.322 4 N HN 0.183 nan 8.380 nan 0.000 0.490 5 K N 0.890 121.342 120.400 0.087 0.000 2.427 5 K HA 0.622 4.940 4.320 -0.003 0.000 0.252 5 K C -0.135 176.566 176.600 0.167 0.000 0.931 5 K CA -0.612 55.730 56.287 0.092 0.000 0.793 5 K CB 2.393 34.936 32.500 0.073 0.000 1.211 5 K HN 0.388 nan 8.250 nan 0.000 0.426 6 I N -1.818 118.883 120.570 0.218 0.000 3.067 6 I HA 0.773 4.942 4.170 -0.003 0.000 0.312 6 I C -0.370 175.913 176.117 0.277 0.000 1.073 6 I CA -0.619 60.842 61.300 0.267 0.000 1.016 6 I CB 2.808 40.993 38.000 0.308 0.000 1.227 6 I HN 0.487 nan 8.210 nan 0.000 0.456 7 T N 2.480 117.176 114.554 0.237 0.000 2.861 7 T HA 0.807 5.155 4.350 -0.003 0.000 0.287 7 T C -0.721 174.112 174.700 0.221 0.000 1.003 7 T CA -0.581 61.656 62.100 0.229 0.000 0.977 7 T CB 1.593 70.539 68.868 0.131 0.000 0.996 7 T HN 0.923 nan 8.240 nan 0.000 0.448 8 A N 1.144 124.149 122.820 0.309 0.000 2.459 8 A HA 0.764 5.082 4.320 -0.003 0.000 0.296 8 A C 0.773 178.512 177.584 0.258 0.000 1.039 8 A CA -0.174 51.995 52.037 0.219 0.000 0.698 8 A CB 0.845 19.906 19.000 0.102 0.000 1.261 8 A HN 1.635 nan 8.150 nan 0.000 0.405 9 G N 0.936 109.827 108.800 0.152 0.000 2.225 9 G HA2 0.147 4.105 3.960 -0.003 0.000 0.267 9 G HA3 0.147 4.105 3.960 -0.003 0.000 0.267 9 G C 1.730 176.700 174.900 0.116 0.000 1.024 9 G CA 1.409 46.589 45.100 0.133 0.000 0.784 9 G HN 2.898 nan 8.290 nan 0.000 0.507 10 G N -1.984 106.876 108.800 0.100 0.000 2.166 10 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.260 10 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.260 10 G C 0.379 175.311 174.900 0.053 0.000 0.986 10 G CA 0.856 45.997 45.100 0.068 0.000 0.683 10 G HN 1.362 nan 8.290 nan 0.000 0.527 11 L N -0.065 121.207 121.223 0.082 0.000 2.331 11 L HA 0.779 5.117 4.340 -0.003 0.000 0.275 11 L C 0.641 177.437 176.870 -0.123 0.000 1.022 11 L CA -0.380 54.423 54.840 -0.062 0.000 0.812 11 L CB 1.572 43.556 42.059 -0.125 0.000 1.257 11 L HN 0.311 nan 8.230 nan 0.000 0.435 12 E N 2.423 122.461 120.200 -0.269 0.000 2.216 12 E HA 0.589 4.938 4.350 -0.003 0.000 0.279 12 E C -1.487 174.834 176.600 -0.466 0.000 0.997 12 E CA -0.381 55.914 56.400 -0.174 0.000 0.817 12 E CB 1.280 30.927 29.700 -0.089 0.000 1.096 12 E HN 0.353 nan 8.360 nan 0.000 0.393 13 F N 0.388 120.346 119.950 0.012 0.000 2.520 13 F HA 0.511 5.036 4.527 -0.004 0.000 0.322 13 F C 0.086 175.866 175.800 -0.034 0.000 1.103 13 F CA -0.909 57.083 58.000 -0.013 0.000 0.926 13 F CB 2.011 41.028 39.000 0.028 0.000 1.154 13 F HN 0.398 nan 8.300 nan 0.000 0.453 14 L N 3.749 125.006 121.223 0.057 0.000 2.292 14 L HA 0.634 4.972 4.340 -0.003 0.000 0.284 14 L C -0.660 176.099 176.870 -0.186 0.000 1.065 14 L CA -0.955 53.855 54.840 -0.050 0.000 0.806 14 L CB 1.172 43.191 42.059 -0.068 0.000 1.175 14 L HN 0.288 nan 8.230 nan 0.000 0.431 15 V N 3.514 123.229 119.914 -0.330 0.000 2.435 15 V HA 0.647 4.765 4.120 -0.003 0.000 0.290 15 V C -0.078 175.697 176.094 -0.530 0.000 1.030 15 V CA -0.653 61.207 62.300 -0.733 0.000 0.881 15 V CB 1.446 32.563 31.823 -1.177 0.000 0.983 15 V HN 0.915 nan 8.190 nan 0.000 0.445 16 R N 2.824 122.969 120.500 -0.591 0.000 2.668 16 R HA 0.588 4.927 4.340 -0.003 0.000 0.272 16 R C -1.707 174.335 176.300 -0.430 0.000 1.019 16 R CA -0.784 55.108 56.100 -0.347 0.000 0.894 16 R CB 1.290 31.485 30.300 -0.174 0.000 1.228 16 R HN 0.363 nan 8.270 nan 0.000 0.460 17 F N 1.711 121.587 119.950 -0.124 0.000 2.484 17 F HA 0.355 4.880 4.527 -0.003 0.000 0.360 17 F C 1.280 177.037 175.800 -0.071 0.000 1.101 17 F CA 0.477 58.427 58.000 -0.083 0.000 1.251 17 F CB 1.148 40.127 39.000 -0.034 0.000 1.132 17 F HN 0.788 nan 8.300 nan 0.000 0.570 18 A N 2.664 125.530 122.820 0.077 0.000 2.492 18 A HA 0.516 4.834 4.320 -0.003 0.000 0.236 18 A C 0.040 177.659 177.584 0.058 0.000 1.078 18 A CA 0.132 52.192 52.037 0.038 0.000 0.773 18 A CB -0.203 18.820 19.000 0.039 0.000 1.023 18 A HN 0.944 nan 8.150 nan 0.000 0.504 19 A N 2.042 124.880 122.820 0.029 0.000 2.330 19 A HA 0.735 5.053 4.320 -0.003 0.000 0.329 19 A C -1.727 175.869 177.584 0.020 0.000 1.135 19 A CA -1.736 50.316 52.037 0.025 0.000 0.817 19 A CB 0.566 19.575 19.000 0.015 0.000 1.269 19 A HN 0.502 nan 8.150 nan 0.000 0.469 20 P HA -0.190 nan 4.420 nan 0.000 0.217 20 P C 1.467 178.775 177.300 0.013 0.000 1.151 20 P CA 2.549 65.659 63.100 0.016 0.000 0.849 20 P CB -0.044 31.664 31.700 0.013 0.000 0.787 21 T N -4.819 109.741 114.554 0.010 0.000 3.163 21 T HA -0.051 4.298 4.350 -0.003 0.000 0.260 21 T C 1.110 175.814 174.700 0.007 0.000 1.156 21 T CA 0.669 62.774 62.100 0.008 0.000 1.072 21 T CB -0.742 68.129 68.868 0.005 0.000 0.937 21 T HN 0.051 nan 8.240 nan 0.000 0.528 22 D N 1.266 121.671 120.400 0.008 0.000 2.363 22 D HA 0.016 4.654 4.640 -0.003 0.000 0.226 22 D C 2.022 178.328 176.300 0.012 0.000 1.020 22 D CA 0.110 54.114 54.000 0.007 0.000 0.892 22 D CB -0.223 40.579 40.800 0.003 0.000 0.900 22 D HN 0.493 nan 8.370 nan 0.000 0.531 23 R N 0.679 121.187 120.500 0.013 0.000 2.096 23 R HA -0.190 4.148 4.340 -0.003 0.000 0.240 23 R C 2.078 178.385 176.300 0.012 0.000 1.139 23 R CA 1.064 57.173 56.100 0.015 0.000 0.952 23 R CB -0.349 29.960 30.300 0.015 0.000 0.854 23 R HN 0.123 nan 8.270 nan 0.000 0.436 24 L N 1.893 123.120 121.223 0.008 0.000 2.056 24 L HA -0.177 4.161 4.340 -0.003 0.000 0.207 24 L C 2.300 179.174 176.870 0.006 0.000 1.078 24 L CA 2.231 57.074 54.840 0.005 0.000 0.749 24 L CB -0.534 41.528 42.059 0.004 0.000 0.901 24 L HN 0.276 nan 8.230 nan 0.000 0.433 25 K N -0.654 119.751 120.400 0.009 0.000 2.097 25 K HA -0.154 4.164 4.320 -0.003 0.000 0.206 25 K C 2.022 178.633 176.600 0.018 0.000 1.049 25 K CA 2.096 58.390 56.287 0.012 0.000 0.933 25 K CB -0.684 31.823 32.500 0.011 0.000 0.717 25 K HN 0.406 nan 8.250 nan 0.000 0.442 26 I N 1.928 122.511 120.570 0.022 0.000 2.179 26 I HA -0.256 3.913 4.170 -0.003 0.000 0.242 26 I C 2.475 178.610 176.117 0.030 0.000 1.088 26 I CA 1.576 62.897 61.300 0.034 0.000 1.357 26 I CB -0.582 37.442 38.000 0.041 0.000 1.051 26 I HN 0.340 nan 8.210 nan 0.000 0.409 27 N N 1.115 119.824 118.700 0.015 0.000 2.069 27 N HA -0.238 4.500 4.740 -0.003 0.000 0.191 27 N C 1.496 176.997 175.510 -0.015 0.000 1.031 27 N CA 1.895 54.944 53.050 -0.002 0.000 0.852 27 N CB -0.047 38.434 38.487 -0.011 0.000 1.018 27 N HN 0.183 nan 8.380 nan 0.000 0.423 28 D N -0.140 120.254 120.400 -0.009 0.000 2.117 28 D HA -0.097 4.541 4.640 -0.003 0.000 0.197 28 D C 0.884 177.173 176.300 -0.018 0.000 0.987 28 D CA 0.349 54.340 54.000 -0.015 0.000 0.829 28 D CB -0.514 40.283 40.800 -0.005 0.000 0.961 28 D HN 0.261 nan 8.370 nan 0.000 0.460 32 D N 1.484 121.828 120.400 -0.094 0.000 2.117 32 D HA -0.121 4.517 4.640 -0.003 0.000 0.197 32 D C 1.883 178.189 176.300 0.009 0.000 0.987 32 D CA 2.245 56.224 54.000 -0.034 0.000 0.829 32 D CB -0.205 40.589 40.800 -0.010 0.000 0.961 32 D HN 0.326 nan 8.370 nan 0.000 0.460 33 T N 0.744 115.253 114.554 -0.075 0.000 2.708 33 T HA -0.101 4.247 4.350 -0.003 0.000 0.266 33 T C 2.074 176.668 174.700 -0.177 0.000 1.037 33 T CA 1.546 63.621 62.100 -0.042 0.000 1.146 33 T CB -0.384 68.430 68.868 -0.090 0.000 0.865 33 T HN 0.193 nan 8.240 nan 0.000 0.435 34 A N 2.020 124.523 122.820 -0.528 0.000 1.908 34 A HA -0.167 4.151 4.320 -0.003 0.000 0.218 34 A C 2.410 179.966 177.584 -0.046 0.000 1.181 34 A CA 1.462 53.320 52.037 -0.299 0.000 0.627 34 A CB -0.529 18.270 19.000 -0.334 0.000 0.818 34 A HN 0.399 nan 8.150 nan 0.000 0.445 35 R N -2.305 118.182 120.500 -0.022 0.000 2.092 35 R HA -0.178 4.160 4.340 -0.003 0.000 0.231 35 R C 2.029 178.422 176.300 0.156 0.000 1.119 35 R CA 1.479 57.610 56.100 0.051 0.000 0.970 35 R CB -0.357 29.961 30.300 0.030 0.000 0.864 35 R HN 0.803 nan 8.270 nan 0.000 0.440 36 W N 1.448 122.720 121.300 -0.047 0.000 2.409 36 W HA -0.099 4.560 4.660 -0.001 0.000 0.299 36 W C 1.736 178.255 176.519 -0.000 0.000 1.203 36 W CA 0.497 57.830 57.345 -0.021 0.000 1.298 36 W CB -0.624 28.824 29.460 -0.020 0.000 1.127 36 W HN -0.041 nan 8.180 nan 0.000 0.528 37 L N 2.010 123.242 121.223 0.015 0.000 2.012 37 L HA -0.181 4.157 4.340 -0.003 0.000 0.210 37 L C 2.509 179.369 176.870 -0.017 0.000 1.073 37 L CA 2.720 57.499 54.840 -0.101 0.000 0.748 37 L CB -1.408 40.646 42.059 -0.008 0.000 0.891 37 L HN -0.036 nan 8.230 nan 0.000 0.431 38 K N 0.199 120.623 120.400 0.041 0.000 2.002 38 K HA -0.192 4.126 4.320 -0.003 0.000 0.209 38 K C 1.951 178.584 176.600 0.055 0.000 1.048 38 K CA 2.053 58.367 56.287 0.045 0.000 0.930 38 K CB -0.402 32.128 32.500 0.051 0.000 0.714 38 K HN 0.491 nan 8.250 nan 0.000 0.438 39 E N 0.077 120.334 120.200 0.094 0.000 2.118 39 E HA -0.172 4.176 4.350 -0.003 0.000 0.195 39 E C 1.852 178.515 176.600 0.105 0.000 0.992 39 E CA 1.561 58.028 56.400 0.111 0.000 0.804 39 E CB -0.190 29.610 29.700 0.168 0.000 0.741 39 E HN 0.568 nan 8.360 nan 0.000 0.458 40 S N -0.538 115.220 115.700 0.097 0.000 2.474 40 S HA -0.037 4.431 4.470 -0.003 0.000 0.235 40 S C 1.801 176.407 174.600 0.010 0.000 0.997 40 S CA 0.759 58.987 58.200 0.046 0.000 0.949 40 S CB -0.139 63.004 63.200 -0.094 0.000 0.766 40 S HN 0.434 nan 8.310 nan 0.000 0.517 41 G N 0.817 109.621 108.800 0.007 0.000 2.162 41 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.260 41 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.260 41 G C 0.797 175.686 174.900 -0.018 0.000 0.976 41 G CA 0.751 45.852 45.100 0.001 0.000 0.655 41 G HN 1.456 nan 8.290 nan 0.000 0.533 42 S N -0.604 115.069 115.700 -0.045 0.000 2.540 42 S HA 0.359 4.827 4.470 -0.003 0.000 0.218 42 S C 0.856 175.422 174.600 -0.056 0.000 0.977 42 S CA 0.864 59.026 58.200 -0.063 0.000 0.918 42 S CB 0.311 63.447 63.200 -0.106 0.000 0.806 42 S HN 0.570 nan 8.310 nan 0.000 0.496 43 T N 3.519 118.053 114.554 -0.033 0.000 2.933 43 T HA 0.130 4.478 4.350 -0.003 0.000 0.306 43 T C -0.063 174.629 174.700 -0.014 0.000 1.045 43 T CA 0.442 62.533 62.100 -0.016 0.000 1.143 43 T CB 0.394 69.270 68.868 0.014 0.000 1.003 43 T HN 0.505 nan 8.240 nan 0.000 0.540 44 Q N 1.301 121.080 119.800 -0.035 0.000 2.297 44 Q HA 0.300 4.639 4.340 -0.003 0.000 0.268 44 Q C 1.285 177.267 176.000 -0.030 0.000 1.045 44 Q CA -1.065 54.705 55.803 -0.056 0.000 0.861 44 Q CB 1.310 29.953 28.738 -0.160 0.000 1.344 44 Q HN 0.915 nan 8.270 nan 0.000 0.452 45 W N 0.992 122.257 121.300 -0.059 0.000 2.350 45 W HA -0.190 4.468 4.660 -0.003 0.000 0.289 45 W C 1.011 177.498 176.519 -0.054 0.000 1.215 45 W CA 1.513 58.822 57.345 -0.060 0.000 1.236 45 W CB -0.837 28.576 29.460 -0.078 0.000 1.130 45 W HN 0.684 nan 8.180 nan 0.000 0.541 46 S N 0.928 116.070 115.700 -0.930 0.000 2.383 46 S HA -0.259 4.210 4.470 -0.003 0.000 0.229 46 S C 1.339 175.782 174.600 -0.261 0.000 1.030 46 S CA 1.717 59.467 58.200 -0.749 0.000 1.002 46 S CB -0.863 62.003 63.200 -0.558 0.000 0.829 46 S HN 0.203 nan 8.310 nan 0.000 0.467 47 D N 1.724 122.026 120.400 -0.163 0.000 2.144 47 D HA 0.001 4.639 4.640 -0.003 0.000 0.200 47 D C 1.985 178.267 176.300 -0.030 0.000 0.978 47 D CA 0.858 54.816 54.000 -0.070 0.000 0.833 47 D CB -0.202 40.586 40.800 -0.020 0.000 0.961 47 D HN 0.356 nan 8.370 nan 0.000 0.470 48 I N 0.874 121.439 120.570 -0.008 0.000 2.315 48 I HA -0.174 3.994 4.170 -0.003 0.000 0.248 48 I C 2.445 178.555 176.117 -0.012 0.000 1.117 48 I CA 0.555 61.875 61.300 0.034 0.000 1.404 48 I CB -0.904 37.151 38.000 0.091 0.000 1.071 48 I HN 0.027 nan 8.210 nan 0.000 0.419 49 L N 0.529 121.696 121.223 -0.094 0.000 2.023 49 L HA -0.158 4.180 4.340 -0.003 0.000 0.205 49 L C 2.724 179.374 176.870 -0.367 0.000 1.073 49 L CA 1.986 56.678 54.840 -0.247 0.000 0.745 49 L CB -0.844 40.978 42.059 -0.395 0.000 0.900 49 L HN 0.195 nan 8.230 nan 0.000 0.435 50 H N -0.140 118.782 119.070 -0.248 0.000 2.372 50 H HA 0.232 4.786 4.556 -0.003 0.000 0.301 50 H C 1.388 176.600 175.328 -0.193 0.000 1.065 50 H CA 0.708 56.572 56.048 -0.306 0.000 1.364 50 H CB -0.555 28.976 29.762 -0.385 0.000 1.406 50 H HN 0.460 nan 8.280 nan 0.000 0.521 51 G N 0.496 109.278 108.800 -0.031 0.000 2.692 51 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.248 51 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.248 51 G C -0.694 174.123 174.900 -0.139 0.000 1.340 51 G CA -0.025 45.099 45.100 0.040 0.000 0.896 51 G HN 0.235 nan 8.290 nan 0.000 0.570 52 F N -0.093 119.891 119.950 0.056 0.000 2.508 52 F HA 0.486 5.011 4.527 -0.002 0.000 0.325 52 F C 0.466 176.300 175.800 0.056 0.000 1.090 52 F CA -0.499 57.532 58.000 0.051 0.000 0.945 52 F CB 2.094 41.116 39.000 0.037 0.000 1.156 52 F HN 0.384 nan 8.300 nan 0.000 0.463 53 D N 2.330 122.848 120.400 0.196 0.000 2.801 53 D HA 0.060 4.698 4.640 -0.003 0.000 0.232 53 D C 1.324 177.685 176.300 0.101 0.000 1.128 53 D CA 0.152 54.240 54.000 0.146 0.000 1.003 53 D CB 0.147 41.019 40.800 0.119 0.000 1.110 53 D HN 0.356 nan 8.370 nan 0.000 0.477 54 V N -0.439 119.499 119.914 0.039 0.000 2.809 54 V HA -0.111 4.007 4.120 -0.003 0.000 0.256 54 V C 1.724 177.711 176.094 -0.179 0.000 1.080 54 V CA 1.078 63.320 62.300 -0.097 0.000 1.102 54 V CB -0.628 31.077 31.823 -0.196 0.000 0.705 54 V HN 0.404 nan 8.190 nan 0.000 0.475 55 H N 1.171 120.280 119.070 0.064 0.000 2.529 55 H HA 0.199 4.753 4.556 -0.003 0.000 0.277 55 H C 0.741 176.096 175.328 0.044 0.000 0.999 55 H CA 1.249 57.327 56.048 0.049 0.000 1.256 55 H CB 0.185 29.975 29.762 0.046 0.000 1.402 55 H HN 0.555 nan 8.280 nan 0.000 0.566 56 N N 0.261 119.037 118.700 0.127 0.000 2.299 56 N HA 0.112 4.850 4.740 -0.003 0.000 0.246 56 N C 1.359 176.908 175.510 0.064 0.000 1.254 56 N CA 0.008 53.114 53.050 0.093 0.000 0.879 56 N CB 0.958 39.502 38.487 0.094 0.000 1.214 56 N HN 0.241 nan 8.380 nan 0.000 0.510 57 I N 1.349 121.950 120.570 0.052 0.000 2.194 57 I HA -0.283 3.885 4.170 -0.003 0.000 0.246 57 I C 2.100 178.240 176.117 0.039 0.000 1.093 57 I CA 1.497 62.824 61.300 0.044 0.000 1.355 57 I CB -0.029 37.991 38.000 0.034 0.000 1.046 57 I HN 0.132 nan 8.210 nan 0.000 0.413 58 E N 0.270 120.491 120.200 0.035 0.000 2.106 58 E HA -0.290 4.058 4.350 -0.003 0.000 0.192 58 E C 2.145 178.762 176.600 0.028 0.000 0.984 58 E CA 1.087 57.505 56.400 0.030 0.000 0.806 58 E CB -0.183 29.533 29.700 0.027 0.000 0.750 58 E HN 0.567 nan 8.360 nan 0.000 0.458 59 Q N 0.722 120.541 119.800 0.031 0.000 2.079 59 Q HA -0.147 4.191 4.340 -0.003 0.000 0.200 59 Q C 2.220 178.233 176.000 0.021 0.000 0.974 59 Q CA 0.914 56.732 55.803 0.025 0.000 0.840 59 Q CB 0.199 28.954 28.738 0.029 0.000 0.898 59 Q HN 0.047 nan 8.270 nan 0.000 0.430 60 R N 0.264 120.781 120.500 0.028 0.000 2.091 60 R HA -0.119 4.220 4.340 -0.003 0.000 0.238 60 R C 2.246 178.566 176.300 0.034 0.000 1.136 60 R CA 1.229 57.345 56.100 0.026 0.000 0.959 60 R CB -0.691 29.631 30.300 0.037 0.000 0.856 60 R HN 0.420 nan 8.270 nan 0.000 0.437 61 I N 0.909 121.502 120.570 0.039 0.000 2.252 61 I HA -0.230 3.938 4.170 -0.003 0.000 0.245 61 I C 2.169 178.301 176.117 0.026 0.000 1.102 61 I CA 1.291 62.618 61.300 0.045 0.000 1.385 61 I CB -0.328 37.696 38.000 0.040 0.000 1.064 61 I HN 0.197 nan 8.210 nan 0.000 0.414 62 E N 0.740 120.949 120.200 0.016 0.000 2.118 62 E HA -0.204 4.144 4.350 -0.003 0.000 0.195 62 E C 2.028 178.621 176.600 -0.013 0.000 0.992 62 E CA 1.146 57.547 56.400 0.003 0.000 0.804 62 E CB -0.100 29.603 29.700 0.005 0.000 0.741 62 E HN 0.500 nan 8.360 nan 0.000 0.458 63 L N -0.420 120.795 121.223 -0.014 0.000 2.591 63 L HA 0.138 4.476 4.340 -0.003 0.000 0.228 63 L C 1.154 177.982 176.870 -0.070 0.000 1.133 63 L CA 0.204 55.023 54.840 -0.035 0.000 0.880 63 L CB 0.008 42.052 42.059 -0.024 0.000 1.033 63 L HN 0.236 nan 8.230 nan 0.000 0.450 64 G N 0.834 109.599 108.800 -0.059 0.000 2.221 64 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.265 64 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.265 64 G C 0.428 175.303 174.900 -0.043 0.000 1.041 64 G CA 0.290 45.315 45.100 -0.126 0.000 0.807 64 G HN 0.555 nan 8.290 nan 0.000 0.502 65 E N -1.207 119.028 120.200 0.059 0.000 2.501 65 E HA 0.281 4.629 4.350 -0.003 0.000 0.201 65 E C 0.247 176.935 176.600 0.148 0.000 1.016 65 E CA 0.045 56.489 56.400 0.073 0.000 0.920 65 E CB 1.001 30.698 29.700 -0.005 0.000 1.023 65 E HN 0.347 nan 8.360 nan 0.000 0.474 66 V N 1.525 121.567 119.914 0.213 0.000 2.407 66 V HA 0.502 4.621 4.120 -0.003 0.000 0.291 66 V C -0.230 175.895 176.094 0.052 0.000 1.018 66 V CA -0.926 61.454 62.300 0.134 0.000 0.842 66 V CB 1.376 33.251 31.823 0.086 0.000 0.996 66 V HN 0.091 nan 8.190 nan 0.000 0.426 67 A N 6.465 129.215 122.820 -0.117 0.000 2.276 67 A HA 0.867 5.186 4.320 -0.003 0.000 0.316 67 A C -0.594 176.765 177.584 -0.374 0.000 1.229 67 A CA -0.439 51.275 52.037 -0.538 0.000 0.851 67 A CB 0.526 19.151 19.000 -0.625 0.000 1.165 67 A HN 0.822 nan 8.150 nan 0.000 0.513 68 L N 1.735 122.629 121.223 -0.548 0.000 2.322 68 L HA 0.605 4.943 4.340 -0.003 0.000 0.279 68 L C -1.235 175.221 176.870 -0.690 0.000 1.036 68 L CA -0.385 54.243 54.840 -0.353 0.000 0.807 68 L CB 1.440 43.370 42.059 -0.216 0.000 1.226 68 L HN 0.654 nan 8.230 nan 0.000 0.433 69 F N 0.727 120.548 119.950 -0.215 0.000 2.496 69 F HA 0.449 4.974 4.527 -0.003 0.000 0.341 69 F C 0.035 175.768 175.800 -0.111 0.000 1.134 69 F CA -0.554 57.328 58.000 -0.198 0.000 0.968 69 F CB 1.561 40.394 39.000 -0.279 0.000 1.205 69 F HN 0.392 nan 8.300 nan 0.000 0.436 70 E N 0.966 121.204 120.200 0.064 0.000 2.288 70 E HA 0.431 4.779 4.350 -0.003 0.000 0.268 70 E C -0.485 176.136 176.600 0.035 0.000 0.885 70 E CA -1.016 55.394 56.400 0.017 0.000 0.767 70 E CB 2.354 32.024 29.700 -0.050 0.000 1.220 70 E HN 0.583 nan 8.360 nan 0.000 0.427 71 T N -1.194 113.315 114.554 -0.075 0.000 2.828 71 T HA 0.208 4.556 4.350 -0.003 0.000 0.290 71 T C 1.352 175.974 174.700 -0.129 0.000 1.019 71 T CA 0.128 62.108 62.100 -0.200 0.000 1.031 71 T CB 1.051 69.818 68.868 -0.168 0.000 1.001 71 T HN 0.630 nan 8.240 nan 0.000 0.531 72 E N 0.474 120.584 120.200 -0.151 0.000 2.160 72 E HA 0.000 4.348 4.350 -0.003 0.000 0.195 72 E C 2.316 178.882 176.600 -0.057 0.000 0.991 72 E CA 1.617 57.961 56.400 -0.094 0.000 0.810 72 E CB -1.202 28.442 29.700 -0.092 0.000 0.742 72 E HN 0.997 nan 8.360 nan 0.000 0.466 73 A N -1.150 121.644 122.820 -0.044 0.000 2.206 73 A HA 0.440 4.758 4.320 -0.003 0.000 0.211 73 A C 2.310 179.888 177.584 -0.010 0.000 1.158 73 A CA 1.415 53.443 52.037 -0.016 0.000 0.761 73 A CB -0.314 18.689 19.000 0.006 0.000 0.801 73 A HN 1.591 nan 8.150 nan 0.000 0.473 74 G N -2.417 106.370 108.800 -0.022 0.000 2.179 74 G HA2 0.145 4.103 3.960 -0.003 0.000 0.220 74 G HA3 0.145 4.103 3.960 -0.003 0.000 0.220 74 G C 0.393 175.289 174.900 -0.007 0.000 0.990 74 G CA 0.152 45.241 45.100 -0.019 0.000 0.646 74 G HN 1.525 nan 8.290 nan 0.000 0.517 75 A N -0.031 122.793 122.820 0.007 0.000 2.462 75 A HA 0.643 4.961 4.320 -0.003 0.000 0.243 75 A C 0.401 177.963 177.584 -0.037 0.000 1.076 75 A CA 0.192 52.248 52.037 0.032 0.000 0.773 75 A CB 0.666 19.754 19.000 0.146 0.000 1.010 75 A HN 1.422 nan 8.150 nan 0.000 0.493 76 L N 3.107 124.327 121.223 -0.004 0.000 2.295 76 L HA 0.499 4.837 4.340 -0.003 0.000 0.288 76 L C 1.073 177.910 176.870 -0.056 0.000 1.079 76 L CA 0.736 55.563 54.840 -0.021 0.000 0.830 76 L CB 0.479 42.546 42.059 0.014 0.000 1.200 76 L HN 0.754 nan 8.230 nan 0.000 0.438 77 A N 3.677 126.377 122.820 -0.200 0.000 2.030 77 A HA 0.610 4.929 4.320 -0.003 0.000 0.215 77 A C 0.951 178.473 177.584 -0.104 0.000 1.164 77 A CA 0.850 52.669 52.037 -0.363 0.000 0.697 77 A CB -0.289 18.270 19.000 -0.736 0.000 0.827 77 A HN 0.791 nan 8.150 nan 0.000 0.457 78 G N -2.809 105.969 108.800 -0.037 0.000 2.632 78 G HA2 0.668 4.626 3.960 -0.003 0.000 0.292 78 G HA3 0.668 4.626 3.960 -0.003 0.000 0.292 78 G C -0.977 174.009 174.900 0.144 0.000 1.465 78 G CA 0.167 45.269 45.100 0.002 0.000 0.824 78 G HN 1.024 nan 8.290 nan 0.000 0.509 82 I N 5.746 126.345 120.570 0.049 0.000 2.388 82 I HA 0.317 4.486 4.170 -0.003 0.000 0.281 82 I C 0.405 176.478 176.117 -0.074 0.000 1.046 82 I CA -0.717 60.578 61.300 -0.007 0.000 1.187 82 I CB 0.675 38.635 38.000 -0.067 0.000 1.351 82 I HN 0.263 nan 8.210 nan 0.000 0.472 83 R N 5.204 125.662 120.500 -0.070 0.000 2.442 83 R HA 0.150 4.489 4.340 -0.003 0.000 0.291 83 R C 0.708 177.055 176.300 0.079 0.000 1.069 83 R CA 0.012 56.072 56.100 -0.067 0.000 1.022 83 R CB 0.544 30.746 30.300 -0.163 0.000 0.976 83 R HN 0.518 nan 8.270 nan 0.000 0.443 84 K N 0.321 120.753 120.400 0.053 0.000 2.379 84 K HA 0.025 4.343 4.320 -0.003 0.000 0.194 84 K C 0.314 177.037 176.600 0.203 0.000 1.031 84 K CA 0.623 57.010 56.287 0.166 0.000 1.037 84 K CB 0.536 33.066 32.500 0.052 0.000 0.824 84 K HN 0.722 nan 8.250 nan 0.000 0.516 85 T N -0.845 113.788 114.554 0.132 0.000 2.900 85 T HA 0.350 4.698 4.350 -0.003 0.000 0.303 85 T C -3.076 171.627 174.700 0.006 0.000 1.142 85 T CA -2.321 59.839 62.100 0.100 0.000 1.007 85 T CB 2.318 71.211 68.868 0.041 0.000 1.156 85 T HN -0.254 nan 8.240 nan 0.000 0.490 86 P HA 0.218 nan 4.420 nan 0.000 0.271 86 P C 0.430 177.611 177.300 -0.199 0.000 1.216 86 P CA -0.130 62.676 63.100 -0.491 0.000 0.776 86 P CB 0.686 32.011 31.700 -0.625 0.000 0.881 87 S N 1.754 117.381 115.700 -0.122 0.000 2.606 87 S HA 0.047 4.515 4.470 -0.003 0.000 0.257 87 S C 0.955 175.579 174.600 0.040 0.000 1.327 87 S CA -0.067 58.151 58.200 0.031 0.000 0.984 87 S CB 0.057 63.373 63.200 0.193 0.000 0.941 87 S HN 0.341 nan 8.310 nan 0.000 0.576 88 D N 0.165 120.619 120.400 0.089 0.000 2.123 88 D HA -0.112 4.526 4.640 -0.003 0.000 0.196 88 D C 1.520 177.893 176.300 0.121 0.000 0.992 88 D CA 1.297 55.349 54.000 0.085 0.000 0.833 88 D CB -0.387 40.472 40.800 0.097 0.000 0.954 88 D HN 0.755 nan 8.370 nan 0.000 0.455 89 W N 2.102 123.403 121.300 0.002 0.000 2.379 89 W HA -0.151 4.508 4.660 -0.002 0.000 0.307 89 W C 1.169 177.688 176.519 -0.001 0.000 1.200 89 W CA 1.123 58.469 57.345 0.002 0.000 1.297 89 W CB -0.097 29.371 29.460 0.014 0.000 1.140 89 W HN -0.094 nan 8.180 nan 0.000 0.507 90 D N 0.243 120.696 120.400 0.088 0.000 2.123 90 D HA -0.184 4.454 4.640 -0.003 0.000 0.196 90 D C 2.087 178.343 176.300 -0.073 0.000 0.992 90 D CA 2.501 56.480 54.000 -0.036 0.000 0.833 90 D CB -0.815 39.757 40.800 -0.381 0.000 0.954 90 D HN 0.125 nan 8.370 nan 0.000 0.455 91 T N 0.624 115.111 114.554 -0.112 0.000 2.746 91 T HA -0.184 4.164 4.350 -0.003 0.000 0.267 91 T C 1.587 176.249 174.700 -0.064 0.000 1.039 91 T CA 1.689 63.746 62.100 -0.072 0.000 1.142 91 T CB -0.336 68.497 68.868 -0.058 0.000 0.866 91 T HN 0.193 nan 8.240 nan 0.000 0.444 92 D N 0.227 120.547 120.400 -0.133 0.000 2.097 92 D HA -0.044 4.594 4.640 -0.003 0.000 0.197 92 D C 1.989 178.126 176.300 -0.272 0.000 0.984 92 D CA 0.534 54.422 54.000 -0.187 0.000 0.826 92 D CB -0.207 40.466 40.800 -0.213 0.000 0.973 92 D HN 0.143 nan 8.370 nan 0.000 0.460 93 L N -0.865 120.095 121.223 -0.439 0.000 2.093 93 L HA 0.017 4.355 4.340 -0.003 0.000 0.208 93 L C 1.385 178.045 176.870 -0.350 0.000 1.085 93 L CA 1.343 55.868 54.840 -0.526 0.000 0.755 93 L CB -0.355 41.237 42.059 -0.777 0.000 0.904 93 L HN 0.246 nan 8.230 nan 0.000 0.435 94 W N 0.007 121.180 121.300 -0.212 0.000 3.003 94 W HA 0.093 4.751 4.660 -0.003 0.000 0.257 94 W C 1.452 177.902 176.519 -0.114 0.000 1.308 94 W CA 0.437 57.708 57.345 -0.124 0.000 1.529 94 W CB 0.075 29.513 29.460 -0.037 0.000 1.115 94 W HN 0.197 nan 8.180 nan 0.000 0.659 95 E N -0.203 120.020 120.200 0.039 0.000 3.357 95 E HA -0.404 3.944 4.350 -0.003 0.000 0.416 95 E C 0.969 177.588 176.600 0.031 0.000 1.565 95 E CA 2.001 58.399 56.400 -0.003 0.000 1.422 95 E CB -1.272 28.399 29.700 -0.049 0.000 1.536 95 E HN 0.073 nan 8.360 nan 0.000 0.459 96 D N 0.800 121.209 120.400 0.015 0.000 2.158 96 D HA -0.127 4.511 4.640 -0.003 0.000 0.197 96 D C 1.935 178.257 176.300 0.037 0.000 0.995 96 D CA 1.305 55.315 54.000 0.016 0.000 0.846 96 D CB -0.228 40.573 40.800 0.001 0.000 0.941 96 D HN 0.250 nan 8.370 nan 0.000 0.456 97 L N 0.146 121.416 121.223 0.078 0.000 2.554 97 L HA 0.137 4.475 4.340 -0.003 0.000 0.226 97 L C 2.141 179.050 176.870 0.066 0.000 1.137 97 L CA 0.156 55.042 54.840 0.076 0.000 0.863 97 L CB -0.250 41.914 42.059 0.176 0.000 0.985 97 L HN -0.026 nan 8.230 nan 0.000 0.451 98 A N 1.078 123.958 122.820 0.101 0.000 2.121 98 A HA -0.137 4.181 4.320 -0.003 0.000 0.218 98 A C 2.102 179.705 177.584 0.033 0.000 1.154 98 A CA 1.078 53.156 52.037 0.070 0.000 0.679 98 A CB -0.600 18.432 19.000 0.054 0.000 0.795 98 A HN 0.592 nan 8.150 nan 0.000 0.458 99 I N -3.107 117.478 120.570 0.026 0.000 3.111 99 I HA 0.023 4.191 4.170 -0.003 0.000 0.272 99 I C -0.581 175.553 176.117 0.028 0.000 1.268 99 I CA -0.075 61.238 61.300 0.022 0.000 1.467 99 I CB -0.350 37.661 38.000 0.018 0.000 1.087 99 I HN -0.056 nan 8.210 nan 0.000 0.467 100 D N 3.583 123.995 120.400 0.020 0.000 2.372 100 D HA 0.191 4.829 4.640 -0.003 0.000 0.243 100 D C 0.488 176.824 176.300 0.060 0.000 1.121 100 D CA 0.257 54.291 54.000 0.056 0.000 0.898 100 D CB 0.949 41.764 40.800 0.025 0.000 1.202 100 D HN 0.326 nan 8.370 nan 0.000 0.428 101 K N 0.313 120.752 120.400 0.066 0.000 2.412 101 K HA 0.567 4.885 4.320 -0.003 0.000 0.284 101 K C -0.118 176.472 176.600 -0.016 0.000 1.046 101 K CA -0.386 55.906 56.287 0.010 0.000 0.999 101 K CB 0.351 32.825 32.500 -0.044 0.000 0.941 101 K HN 0.652 nan 8.250 nan 0.000 0.474 102 A N 2.266 125.042 122.820 -0.073 0.000 2.589 102 A HA 0.681 4.999 4.320 -0.003 0.000 0.296 102 A C -1.684 175.802 177.584 -0.163 0.000 1.062 102 A CA -0.786 51.117 52.037 -0.223 0.000 0.686 102 A CB 0.928 19.647 19.000 -0.468 0.000 1.282 102 A HN 0.611 nan 8.150 nan 0.000 0.404 103 Y N 0.092 120.270 120.300 -0.202 0.000 2.310 103 Y HA 0.533 5.081 4.550 -0.003 0.000 0.326 103 Y C -0.624 175.080 175.900 -0.326 0.000 1.151 103 Y CA -0.805 57.221 58.100 -0.122 0.000 1.195 103 Y CB 0.732 39.176 38.460 -0.026 0.000 1.210 103 Y HN 0.515 nan 8.280 nan 0.000 0.483 104 Y N 2.971 123.364 120.300 0.154 0.000 2.356 104 Y HA 0.373 4.922 4.550 -0.003 0.000 0.334 104 Y C -0.306 175.700 175.900 0.176 0.000 0.958 104 Y CA -0.700 57.477 58.100 0.128 0.000 1.196 104 Y CB 0.767 39.304 38.460 0.129 0.000 1.137 104 Y HN 0.355 nan 8.280 nan 0.000 0.485 105 L N 5.121 126.506 121.223 0.271 0.000 2.342 105 L HA 0.236 4.574 4.340 -0.003 0.000 0.285 105 L C 0.879 177.910 176.870 0.268 0.000 1.095 105 L CA 0.104 55.076 54.840 0.220 0.000 0.843 105 L CB 0.074 42.229 42.059 0.160 0.000 1.201 105 L HN 0.860 nan 8.230 nan 0.000 0.445 106 H N 3.022 122.109 119.070 0.029 0.000 3.207 106 H HA 0.273 4.827 4.556 -0.003 0.000 0.314 106 H C 0.386 175.671 175.328 -0.071 0.000 1.209 106 H CA -0.611 55.398 56.048 -0.065 0.000 1.692 106 H CB 0.502 30.221 29.762 -0.071 0.000 1.686 106 H HN 0.410 nan 8.280 nan 0.000 0.875 107 R N 1.356 121.894 120.500 0.063 0.000 2.441 107 R HA 0.330 4.668 4.340 -0.003 0.000 0.284 107 R C -0.112 176.228 176.300 0.067 0.000 1.070 107 R CA 0.041 56.142 56.100 0.000 0.000 1.047 107 R CB 0.700 30.975 30.300 -0.042 0.000 1.016 107 R HN 0.343 nan 8.270 nan 0.000 0.477 111 S N 3.656 119.483 115.700 0.212 0.000 2.533 111 S HA 0.195 4.663 4.470 -0.003 0.000 0.282 111 S C 1.263 175.944 174.600 0.136 0.000 1.304 111 S CA 0.245 58.565 58.200 0.200 0.000 1.063 111 S CB 0.699 64.048 63.200 0.248 0.000 0.881 111 S HN 0.792 nan 8.310 nan 0.000 0.493 112 R N 3.769 124.203 120.500 -0.110 0.000 2.117 112 R HA -0.173 4.165 4.340 -0.003 0.000 0.243 112 R C 2.252 178.399 176.300 -0.256 0.000 1.143 112 R CA 1.787 57.606 56.100 -0.468 0.000 0.968 112 R CB -0.797 28.914 30.300 -0.981 0.000 0.863 112 R HN 0.841 nan 8.270 nan 0.000 0.444 113 A N -0.378 122.320 122.820 -0.204 0.000 2.076 113 A HA -0.143 4.175 4.320 -0.003 0.000 0.220 113 A C 1.184 178.434 177.584 -0.558 0.000 1.160 113 A CA 1.149 52.975 52.037 -0.353 0.000 0.653 113 A CB -0.299 18.474 19.000 -0.378 0.000 0.801 113 A HN 0.392 nan 8.150 nan 0.000 0.455 114 F N -0.099 119.857 119.950 0.010 0.000 2.708 114 F HA 0.266 4.791 4.527 -0.002 0.000 0.300 114 F C 0.830 176.653 175.800 0.038 0.000 1.118 114 F CA -0.279 57.750 58.000 0.048 0.000 1.307 114 F CB 0.211 39.249 39.000 0.063 0.000 0.986 114 F HN -0.090 nan 8.300 nan 0.000 0.522 115 S N -0.398 115.378 115.700 0.126 0.000 2.632 115 S HA 0.505 4.973 4.470 -0.003 0.000 0.267 115 S C 1.214 175.879 174.600 0.109 0.000 1.276 115 S CA 0.122 58.420 58.200 0.164 0.000 0.998 115 S CB 1.023 64.394 63.200 0.285 0.000 0.953 115 S HN 0.598 nan 8.310 nan 0.000 0.547 116 G N 0.526 109.394 108.800 0.114 0.000 2.148 116 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.254 116 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.254 116 G C 0.317 175.261 174.900 0.072 0.000 0.981 116 G CA 0.435 45.584 45.100 0.082 0.000 0.670 116 G HN 0.995 nan 8.290 nan 0.000 0.528 117 I N -3.918 116.702 120.570 0.083 0.000 3.833 117 I HA 0.577 4.745 4.170 -0.003 0.000 0.328 117 I C 0.933 177.086 176.117 0.061 0.000 1.554 117 I CA 0.254 61.606 61.300 0.086 0.000 1.116 117 I CB 0.293 38.375 38.000 0.137 0.000 1.182 117 I HN 0.158 nan 8.210 nan 0.000 0.459 118 S N 1.284 117.013 115.700 0.048 0.000 3.581 118 S HA -0.194 4.274 4.470 -0.003 0.000 0.354 118 S C 1.066 175.654 174.600 -0.020 0.000 1.059 118 S CA 0.974 59.193 58.200 0.031 0.000 1.060 118 S CB -1.639 61.580 63.200 0.031 0.000 0.908 118 S HN 0.694 nan 8.310 nan 0.000 0.475 119 L N 2.094 123.282 121.223 -0.058 0.000 2.083 119 L HA -0.095 4.243 4.340 -0.003 0.000 0.209 119 L C 2.344 179.094 176.870 -0.200 0.000 1.083 119 L CA 2.683 57.406 54.840 -0.196 0.000 0.752 119 L CB -0.881 40.990 42.059 -0.313 0.000 0.899 119 L HN 0.695 nan 8.230 nan 0.000 0.433 120 S N -1.474 114.167 115.700 -0.098 0.000 2.382 120 S HA -0.252 4.216 4.470 -0.003 0.000 0.228 120 S C 2.224 176.824 174.600 -0.000 0.000 1.027 120 S CA 1.472 59.636 58.200 -0.060 0.000 0.991 120 S CB -0.672 62.542 63.200 0.024 0.000 0.823 120 S HN 0.383 nan 8.310 nan 0.000 0.469 121 K N 0.668 121.071 120.400 0.006 0.000 2.057 121 K HA 0.036 4.354 4.320 -0.003 0.000 0.207 121 K C 1.288 177.848 176.600 -0.066 0.000 1.049 121 K CA 1.149 57.363 56.287 -0.122 0.000 0.931 121 K CB -0.884 31.439 32.500 -0.294 0.000 0.714 121 K HN 0.678 nan 8.250 nan 0.000 0.440 125 Y N 2.207 122.573 120.300 0.110 0.000 2.224 125 Y HA -0.242 4.306 4.550 -0.003 0.000 0.289 125 Y C 2.313 178.301 175.900 0.147 0.000 1.146 125 Y CA 2.082 60.236 58.100 0.089 0.000 1.182 125 Y CB -0.281 38.206 38.460 0.045 0.000 0.983 125 Y HN 0.257 nan 8.280 nan 0.000 0.524 126 F N 0.529 120.508 119.950 0.048 0.000 2.095 126 F HA -0.207 4.319 4.527 -0.002 0.000 0.298 126 F C 2.337 178.147 175.800 0.016 0.000 1.104 126 F CA 1.886 59.899 58.000 0.021 0.000 1.232 126 F CB -0.911 38.229 39.000 0.233 0.000 0.987 126 F HN 0.048 nan 8.300 nan 0.000 0.475 127 A N 0.109 122.988 122.820 0.099 0.000 1.940 127 A HA -0.231 4.087 4.320 -0.003 0.000 0.219 127 A C 2.119 179.689 177.584 -0.023 0.000 1.176 127 A CA 1.982 54.050 52.037 0.051 0.000 0.631 127 A CB -0.933 18.203 19.000 0.226 0.000 0.814 127 A HN 0.604 nan 8.150 nan 0.000 0.446 128 E N -0.442 119.714 120.200 -0.073 0.000 2.051 128 E HA -0.161 4.187 4.350 -0.003 0.000 0.192 128 E C 2.301 178.750 176.600 -0.252 0.000 0.991 128 E CA 1.595 57.912 56.400 -0.139 0.000 0.799 128 E CB -0.136 29.489 29.700 -0.125 0.000 0.748 128 E HN 0.455 nan 8.360 nan 0.000 0.449 129 K N 0.517 120.660 120.400 -0.428 0.000 2.057 129 K HA -0.122 4.196 4.320 -0.003 0.000 0.207 129 K C 2.116 178.529 176.600 -0.311 0.000 1.049 129 K CA 0.917 56.958 56.287 -0.409 0.000 0.931 129 K CB -0.745 31.453 32.500 -0.503 0.000 0.714 129 K HN 0.131 nan 8.250 nan 0.000 0.440 130 L N 1.043 122.027 121.223 -0.398 0.000 1.989 130 L HA -0.018 4.320 4.340 -0.003 0.000 0.211 130 L C 2.398 179.254 176.870 -0.024 0.000 1.071 130 L CA 2.436 57.124 54.840 -0.254 0.000 0.749 130 L CB -1.277 40.578 42.059 -0.341 0.000 0.890 130 L HN 0.335 nan 8.230 nan 0.000 0.431 131 G N -0.255 108.555 108.800 0.017 0.000 2.476 131 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.218 131 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.218 131 G C 1.641 176.431 174.900 -0.183 0.000 1.164 131 G CA 1.356 46.366 45.100 -0.149 0.000 0.768 131 G HN 0.501 nan 8.290 nan 0.000 0.560 132 I N 0.423 120.896 120.570 -0.162 0.000 2.226 132 I HA -0.072 4.096 4.170 -0.003 0.000 0.245 132 I C 2.019 178.066 176.117 -0.116 0.000 1.100 132 I CA 0.620 61.832 61.300 -0.146 0.000 1.374 132 I CB -0.392 37.526 38.000 -0.136 0.000 1.057 132 I HN 0.216 nan 8.210 nan 0.000 0.413 136 V N 4.060 123.805 119.914 -0.281 0.000 2.350 136 V HA 0.329 4.447 4.120 -0.003 0.000 0.276 136 V C -1.448 174.412 176.094 -0.390 0.000 1.028 136 V CA -1.564 60.500 62.300 -0.394 0.000 0.860 136 V CB 1.406 32.777 31.823 -0.754 0.000 0.990 136 V HN 0.199 nan 8.190 nan 0.000 0.453 137 P HA 0.068 nan 4.420 nan 0.000 0.231 137 P C -0.198 176.610 177.300 -0.819 0.000 1.168 137 P CA 0.753 63.478 63.100 -0.625 0.000 0.779 137 P CB 0.250 31.487 31.700 -0.772 0.000 0.844 138 F N -0.391 119.407 119.950 -0.252 0.000 2.578 138 F HA 0.394 4.919 4.527 -0.003 0.000 0.311 138 F C 0.261 175.898 175.800 -0.271 0.000 1.094 138 F CA -1.328 56.528 58.000 -0.239 0.000 0.923 138 F CB 1.492 40.334 39.000 -0.263 0.000 1.230 138 F HN -0.351 nan 8.300 nan 0.000 0.450 139 I N 3.021 123.613 120.570 0.036 0.000 2.377 139 I HA 0.525 4.693 4.170 -0.003 0.000 0.293 139 I C -0.228 175.977 176.117 0.147 0.000 0.987 139 I CA -0.690 60.658 61.300 0.079 0.000 1.185 139 I CB 1.678 39.791 38.000 0.189 0.000 1.341 139 I HN 0.627 nan 8.210 nan 0.000 0.455 140 R N 5.698 126.172 120.500 -0.043 0.000 2.807 140 R HA 0.889 5.228 4.340 -0.003 0.000 0.276 140 R C -1.323 175.030 176.300 0.088 0.000 0.979 140 R CA -0.819 55.239 56.100 -0.071 0.000 0.928 140 R CB 2.895 32.676 30.300 -0.866 0.000 1.191 140 R HN 0.519 nan 8.270 nan 0.000 0.471 141 L N -1.884 119.477 121.223 0.231 0.000 2.720 141 L HA 0.654 4.993 4.340 -0.003 0.000 0.261 141 L C -1.622 175.397 176.870 0.248 0.000 1.046 141 L CA -1.072 53.849 54.840 0.135 0.000 0.886 141 L CB 1.815 43.726 42.059 -0.246 0.000 1.493 141 L HN 0.629 nan 8.230 nan 0.000 0.407 142 D N -0.767 119.720 120.400 0.145 0.000 2.419 142 D HA 0.715 5.353 4.640 -0.003 0.000 0.234 142 D C -1.162 175.267 176.300 0.216 0.000 1.014 142 D CA -0.589 53.526 54.000 0.191 0.000 0.919 142 D CB 2.038 42.910 40.800 0.120 0.000 1.366 142 D HN 0.915 nan 8.370 nan 0.000 0.490 143 C N 1.932 121.486 119.300 0.424 0.000 2.782 143 C HA 0.582 5.041 4.460 -0.003 0.000 0.328 143 C C -0.736 174.430 174.990 0.295 0.000 1.145 143 C CA -0.836 58.409 59.018 0.378 0.000 1.358 143 C CB 0.424 28.435 27.740 0.452 0.000 1.841 143 C HN 0.760 nan 8.230 nan 0.000 0.477 144 I N 4.369 124.943 120.570 0.007 0.000 2.775 144 I HA 0.079 4.247 4.170 -0.003 0.000 0.290 144 I C 1.832 177.792 176.117 -0.262 0.000 1.203 144 I CA 0.817 61.903 61.300 -0.356 0.000 1.433 144 I CB 0.861 38.587 38.000 -0.456 0.000 1.354 144 I HN 0.848 nan 8.210 nan 0.000 0.579 145 E N 3.247 123.186 120.200 -0.436 0.000 2.204 145 E HA -0.181 4.167 4.350 -0.003 0.000 0.194 145 E C 1.355 177.684 176.600 -0.450 0.000 0.989 145 E CA 1.243 57.136 56.400 -0.845 0.000 0.824 145 E CB -0.206 28.873 29.700 -1.036 0.000 0.756 145 E HN 0.712 nan 8.360 nan 0.000 0.477 146 S N 0.451 116.017 115.700 -0.223 0.000 2.528 146 S HA -0.028 4.441 4.470 -0.003 0.000 0.219 146 S C 1.010 175.570 174.600 -0.067 0.000 0.985 146 S CA -0.184 57.953 58.200 -0.105 0.000 0.914 146 S CB -0.190 62.980 63.200 -0.050 0.000 0.776 146 S HN 0.106 nan 8.310 nan 0.000 0.526 147 N N 2.766 121.421 118.700 -0.075 0.000 2.605 147 N HA 0.088 4.826 4.740 -0.003 0.000 0.258 147 N C 0.916 176.410 175.510 -0.027 0.000 1.156 147 N CA 0.224 53.242 53.050 -0.053 0.000 1.008 147 N CB 0.736 39.183 38.487 -0.066 0.000 1.354 147 N HN 0.417 nan 8.380 nan 0.000 0.509 148 E N 1.797 121.987 120.200 -0.017 0.000 2.118 148 E HA -0.169 4.179 4.350 -0.003 0.000 0.195 148 E C 1.529 178.120 176.600 -0.015 0.000 0.992 148 E CA 2.120 58.524 56.400 0.006 0.000 0.804 148 E CB -0.443 29.259 29.700 0.004 0.000 0.741 148 E HN 0.823 nan 8.360 nan 0.000 0.458 149 T N -1.482 113.041 114.554 -0.052 0.000 2.937 149 T HA -0.007 4.341 4.350 -0.003 0.000 0.260 149 T C 1.956 176.560 174.700 -0.160 0.000 1.051 149 T CA 1.010 63.057 62.100 -0.088 0.000 1.141 149 T CB -0.423 68.392 68.868 -0.087 0.000 0.879 149 T HN 0.251 nan 8.240 nan 0.000 0.459 150 L N 2.337 123.456 121.223 -0.173 0.000 2.017 150 L HA 0.010 4.349 4.340 -0.003 0.000 0.208 150 L C 2.267 178.948 176.870 -0.316 0.000 1.073 150 L CA 1.660 56.319 54.840 -0.303 0.000 0.745 150 L CB -1.156 40.782 42.059 -0.202 0.000 0.894 150 L HN 0.226 nan 8.230 nan 0.000 0.432 151 N N -0.785 117.877 118.700 -0.063 0.000 2.069 151 N HA -0.152 4.586 4.740 -0.003 0.000 0.191 151 N C 0.955 176.456 175.510 -0.015 0.000 1.031 151 N CA 0.842 53.938 53.050 0.075 0.000 0.852 151 N CB -0.233 38.418 38.487 0.274 0.000 1.018 151 N HN 0.388 nan 8.380 nan 0.000 0.423 155 V N 1.519 121.506 119.914 0.120 0.000 2.343 155 V HA -0.269 3.849 4.120 -0.003 0.000 0.247 155 V C 2.382 178.603 176.094 0.212 0.000 1.051 155 V CA 2.557 64.998 62.300 0.234 0.000 1.036 155 V CB -0.472 31.478 31.823 0.212 0.000 0.654 155 V HN 0.315 nan 8.190 nan 0.000 0.451 156 R N -0.885 119.697 120.500 0.137 0.000 2.091 156 R HA -0.200 4.138 4.340 -0.003 0.000 0.238 156 R C 2.155 178.652 176.300 0.327 0.000 1.136 156 R CA 1.847 58.050 56.100 0.172 0.000 0.959 156 R CB -0.259 30.103 30.300 0.105 0.000 0.856 156 R HN 0.484 nan 8.270 nan 0.000 0.437 157 Y N -0.490 119.914 120.300 0.174 0.000 2.578 157 Y HA 0.174 4.722 4.550 -0.003 0.000 0.297 157 Y C 1.591 177.619 175.900 0.212 0.000 1.176 157 Y CA 0.703 58.939 58.100 0.226 0.000 1.315 157 Y CB 0.134 38.813 38.460 0.364 0.000 1.031 157 Y HN 0.467 nan 8.280 nan 0.000 0.524 158 G N -1.356 107.647 108.800 0.337 0.000 2.159 158 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.227 158 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.227 158 G C 0.005 174.965 174.900 0.100 0.000 0.986 158 G CA -0.510 44.686 45.100 0.160 0.000 0.651 158 G HN 0.143 nan 8.290 nan 0.000 0.523 159 F N 1.749 121.852 119.950 0.255 0.000 2.418 159 F HA 0.502 5.027 4.527 -0.003 0.000 0.341 159 F C 1.068 177.086 175.800 0.363 0.000 1.120 159 F CA 0.040 58.216 58.000 0.294 0.000 1.232 159 F CB 0.846 40.017 39.000 0.285 0.000 1.175 159 F HN 0.013 nan 8.300 nan 0.000 0.569 160 Q N 3.310 123.412 119.800 0.503 0.000 2.293 160 Q HA 0.210 4.549 4.340 -0.003 0.000 0.261 160 Q C -0.707 175.502 176.000 0.348 0.000 0.960 160 Q CA -0.916 55.121 55.803 0.390 0.000 0.882 160 Q CB 2.024 30.903 28.738 0.234 0.000 1.275 160 Q HN 0.602 nan 8.270 nan 0.000 0.445 161 F N 1.890 121.900 119.950 0.101 0.000 2.602 161 F HA -0.075 4.450 4.527 -0.003 0.000 0.385 161 F C 0.291 175.965 175.800 -0.210 0.000 1.063 161 F CA 0.983 58.800 58.000 -0.305 0.000 1.233 161 F CB 0.589 39.419 39.000 -0.282 0.000 1.067 161 F HN 0.420 nan 8.300 nan 0.000 0.564 162 S N 3.312 118.358 115.700 -1.089 0.000 2.733 162 S HA 0.529 4.997 4.470 -0.003 0.000 0.247 162 S C 0.135 174.201 174.600 -0.890 0.000 1.043 162 S CA 0.015 57.798 58.200 -0.695 0.000 1.066 162 S CB 0.266 63.300 63.200 -0.277 0.000 1.045 162 S HN 1.248 nan 8.310 nan 0.000 0.586 163 G N 2.030 109.908 108.800 -1.537 0.000 2.369 163 G HA2 0.318 4.276 3.960 -0.003 0.000 0.307 163 G HA3 0.318 4.276 3.960 -0.003 0.000 0.307 163 G C -2.085 172.397 174.900 -0.696 0.000 1.327 163 G CA -0.899 43.657 45.100 -0.907 0.000 0.963 163 G HN 0.305 nan 8.290 nan 0.000 0.590 164 K N -0.598 119.671 120.400 -0.218 0.000 2.498 164 K HA 0.841 5.159 4.320 -0.003 0.000 0.254 164 K C -1.118 175.494 176.600 0.020 0.000 0.933 164 K CA -1.115 55.212 56.287 0.067 0.000 0.806 164 K CB 2.846 35.564 32.500 0.363 0.000 1.301 164 K HN 0.765 nan 8.250 nan 0.000 0.432 165 K N 1.839 122.283 120.400 0.073 0.000 2.572 165 K HA 0.203 4.521 4.320 -0.003 0.000 0.263 165 K C -0.919 175.798 176.600 0.195 0.000 0.932 165 K CA -0.560 55.754 56.287 0.045 0.000 0.838 165 K CB 1.102 33.540 32.500 -0.105 0.000 1.366 165 K HN 0.794 nan 8.250 nan 0.000 0.425 166 N N 1.685 120.500 118.700 0.192 0.000 2.714 166 N HA -0.209 4.530 4.740 -0.003 0.000 0.250 166 N C 0.401 176.208 175.510 0.496 0.000 1.117 166 N CA 1.909 55.160 53.050 0.335 0.000 0.719 166 N CB -1.179 37.542 38.487 0.390 0.000 1.081 166 N HN 1.086 nan 8.380 nan 0.000 0.557 167 G N -2.476 106.500 108.800 0.294 0.000 2.157 167 G HA2 -0.306 3.653 3.960 -0.003 0.000 0.248 167 G HA3 -0.306 3.653 3.960 -0.003 0.000 0.248 167 G C -0.077 174.781 174.900 -0.069 0.000 0.979 167 G CA 0.316 45.515 45.100 0.166 0.000 0.650 167 G HN 0.369 nan 8.290 nan 0.000 0.529 168 F N -0.262 119.802 119.950 0.190 0.000 2.507 168 F HA 0.764 5.289 4.527 -0.003 0.000 0.327 168 F C 0.113 176.033 175.800 0.200 0.000 1.068 168 F CA -1.404 56.671 58.000 0.124 0.000 0.965 168 F CB 1.192 40.287 39.000 0.159 0.000 1.192 168 F HN -0.040 nan 8.300 nan 0.000 0.476 169 Y N 2.463 122.919 120.300 0.260 0.000 2.342 169 Y HA 0.522 5.070 4.550 -0.003 0.000 0.334 169 Y C -0.103 175.732 175.900 -0.109 0.000 1.067 169 Y CA -1.710 56.455 58.100 0.108 0.000 1.128 169 Y CB 0.999 39.625 38.460 0.278 0.000 1.200 169 Y HN 0.255 nan 8.280 nan 0.000 0.464 170 L N 4.326 125.314 121.223 -0.391 0.000 2.307 170 L HA 0.432 4.770 4.340 -0.003 0.000 0.282 170 L C -1.155 175.340 176.870 -0.625 0.000 1.051 170 L CA -0.751 53.722 54.840 -0.612 0.000 0.804 170 L CB 0.720 42.024 42.059 -1.259 0.000 1.197 170 L HN 0.500 nan 8.230 nan 0.000 0.431 171 Y N 1.393 121.740 120.300 0.079 0.000 2.425 171 Y HA 0.449 4.997 4.550 -0.003 0.000 0.344 171 Y C -0.183 175.998 175.900 0.467 0.000 0.969 171 Y CA -0.746 57.486 58.100 0.220 0.000 1.052 171 Y CB 2.169 40.663 38.460 0.057 0.000 1.215 171 Y HN 0.520 nan 8.280 nan 0.000 0.451 172 Q N 1.711 121.868 119.800 0.596 0.000 2.421 172 Q HA 0.621 4.959 4.340 -0.003 0.000 0.280 172 Q C -1.873 174.332 176.000 0.343 0.000 1.085 172 Q CA -1.381 54.708 55.803 0.477 0.000 0.807 172 Q CB 3.165 32.019 28.738 0.192 0.000 1.405 172 Q HN 0.595 nan 8.270 nan 0.000 0.419 173 K N 0.701 121.164 120.400 0.105 0.000 2.323 173 K HA 0.234 4.552 4.320 -0.003 0.000 0.259 173 K C -1.333 175.280 176.600 0.021 0.000 0.947 173 K CA -0.371 55.828 56.287 -0.146 0.000 0.819 173 K CB 2.200 34.299 32.500 -0.668 0.000 1.109 173 K HN 0.548 nan 8.250 nan 0.000 0.429 174 E N 4.896 125.116 120.200 0.034 0.000 2.229 174 E HA 0.257 4.605 4.350 -0.003 0.000 0.283 174 E C -0.644 175.850 176.600 -0.177 0.000 1.030 174 E CA -0.479 55.864 56.400 -0.095 0.000 0.836 174 E CB 0.597 30.273 29.700 -0.040 0.000 1.068 174 E HN 0.490 nan 8.360 nan 0.000 0.401 175 L N 3.092 124.153 121.223 -0.270 0.000 2.343 175 L HA 0.598 4.937 4.340 -0.003 0.000 0.275 175 L C 1.598 178.353 176.870 -0.191 0.000 1.056 175 L CA -0.398 54.317 54.840 -0.208 0.000 0.804 175 L CB 1.216 43.140 42.059 -0.225 0.000 1.203 175 L HN 0.877 nan 8.230 nan 0.000 0.440 176 S N 0.000 115.620 115.700 -0.133 0.000 2.498 176 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 176 S CA 0.000 58.138 58.200 -0.104 0.000 1.107 176 S CB 0.000 63.154 63.200 -0.076 0.000 0.593 176 S HN 0.000 nan 8.310 nan 0.000 0.517