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 2f98_1_D DATA FIRST_RESID 2 DATA SEQUENCE SEQIAAVRRM VEAYNTGKTD DVADYIHPEY MNPGTLEFTS LRGPELFAIN DATA SEQUENCE VAWVKKTFSE EARLEEVGIE ERADWVRARL VLYGRHVGEM VGMAPTGRLF DATA SEQUENCE SGEQIHLLHF VDGKIHHHRD WPDYQGTYRQ LGEPWPETEH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.542 174.600 -0.097 0.000 1.055 2 S CA 0.000 58.154 58.200 -0.077 0.000 1.107 2 S CB 0.000 63.156 63.200 -0.074 0.000 0.593 3 E N 2.976 123.102 120.200 -0.123 0.000 2.208 3 E HA -0.086 4.260 4.350 -0.007 0.000 0.193 3 E C 1.641 178.123 176.600 -0.198 0.000 0.988 3 E CA 1.114 57.438 56.400 -0.126 0.000 0.828 3 E CB 0.015 29.650 29.700 -0.109 0.000 0.763 3 E HN 0.779 nan 8.360 nan 0.000 0.478 4 Q N 0.252 119.835 119.800 -0.361 0.000 2.020 4 Q HA -0.083 4.253 4.340 -0.007 0.000 0.202 4 Q C 2.393 178.273 176.000 -0.200 0.000 0.982 4 Q CA 1.064 56.461 55.803 -0.676 0.000 0.838 4 Q CB -0.121 28.060 28.738 -0.928 0.000 0.899 4 Q HN 0.274 nan 8.270 nan 0.000 0.423 5 I N 0.615 121.114 120.570 -0.118 0.000 2.226 5 I HA -0.288 3.878 4.170 -0.007 0.000 0.245 5 I C 2.422 178.522 176.117 -0.029 0.000 1.100 5 I CA 0.894 62.177 61.300 -0.028 0.000 1.374 5 I CB -0.383 37.602 38.000 -0.024 0.000 1.057 5 I HN 0.181 nan 8.210 nan 0.000 0.413 6 A N 0.768 123.556 122.820 -0.053 0.000 1.883 6 A HA -0.231 4.085 4.320 -0.007 0.000 0.217 6 A C 2.545 180.079 177.584 -0.082 0.000 1.186 6 A CA 2.050 54.052 52.037 -0.058 0.000 0.624 6 A CB -0.910 18.057 19.000 -0.054 0.000 0.822 6 A HN 0.444 nan 8.150 nan 0.000 0.444 7 A N -0.715 122.079 122.820 -0.044 0.000 1.902 7 A HA -0.007 4.309 4.320 -0.007 0.000 0.217 7 A C 2.219 179.702 177.584 -0.170 0.000 1.181 7 A CA 1.839 53.837 52.037 -0.065 0.000 0.623 7 A CB -0.891 18.249 19.000 0.233 0.000 0.818 7 A HN 0.426 nan 8.150 nan 0.000 0.443 8 V N -0.281 119.638 119.914 0.007 0.000 2.427 8 V HA -0.224 3.892 4.120 -0.007 0.000 0.248 8 V C 2.579 178.617 176.094 -0.093 0.000 1.051 8 V CA 2.094 64.375 62.300 -0.032 0.000 1.048 8 V CB -0.797 31.069 31.823 0.073 0.000 0.666 8 V HN 0.512 nan 8.190 nan 0.000 0.456 9 R N -0.297 120.153 120.500 -0.084 0.000 2.096 9 R HA -0.109 4.227 4.340 -0.007 0.000 0.235 9 R C 2.557 178.784 176.300 -0.121 0.000 1.127 9 R CA 1.367 57.422 56.100 -0.075 0.000 0.968 9 R CB -0.273 29.995 30.300 -0.052 0.000 0.861 9 R HN 0.474 nan 8.270 nan 0.000 0.440 10 R N 0.133 120.479 120.500 -0.257 0.000 2.081 10 R HA -0.102 4.234 4.340 -0.007 0.000 0.235 10 R C 2.368 178.449 176.300 -0.366 0.000 1.131 10 R CA 1.538 57.416 56.100 -0.369 0.000 0.960 10 R CB -0.301 29.601 30.300 -0.664 0.000 0.856 10 R HN 0.248 nan 8.270 nan 0.000 0.436 11 M N 0.761 120.062 119.600 -0.499 0.000 2.082 11 M HA -0.200 4.276 4.480 -0.007 0.000 0.258 11 M C 1.954 178.426 176.300 0.287 0.000 1.069 11 M CA 1.792 57.029 55.300 -0.104 0.000 1.102 11 M CB -0.017 32.493 32.600 -0.150 0.000 1.336 11 M HN 0.028 nan 8.290 nan 0.000 0.404 12 V N 0.790 120.811 119.914 0.179 0.000 2.295 12 V HA -0.272 3.844 4.120 -0.007 0.000 0.246 12 V C 2.141 178.387 176.094 0.253 0.000 1.049 12 V CA 2.143 64.594 62.300 0.253 0.000 1.024 12 V CB -0.911 30.954 31.823 0.070 0.000 0.648 12 V HN 0.529 nan 8.190 nan 0.000 0.447 13 E N 0.127 120.404 120.200 0.129 0.000 2.130 13 E HA -0.273 4.073 4.350 -0.007 0.000 0.196 13 E C 2.330 179.016 176.600 0.144 0.000 0.998 13 E CA 1.409 57.872 56.400 0.105 0.000 0.806 13 E CB -0.309 29.418 29.700 0.044 0.000 0.738 13 E HN 0.615 nan 8.360 nan 0.000 0.459 14 A N 0.544 123.474 122.820 0.184 0.000 1.908 14 A HA -0.209 4.107 4.320 -0.007 0.000 0.218 14 A C 1.851 179.473 177.584 0.063 0.000 1.181 14 A CA 1.378 53.511 52.037 0.160 0.000 0.627 14 A CB -0.849 18.347 19.000 0.327 0.000 0.818 14 A HN 0.298 nan 8.150 nan 0.000 0.445 15 Y N 0.487 120.876 120.300 0.149 0.000 2.224 15 Y HA -0.199 4.347 4.550 -0.007 0.000 0.289 15 Y C 2.507 178.458 175.900 0.086 0.000 1.146 15 Y CA 1.523 59.685 58.100 0.103 0.000 1.182 15 Y CB -0.279 38.266 38.460 0.142 0.000 0.983 15 Y HN 0.326 nan 8.280 nan 0.000 0.524 16 N N -0.826 118.015 118.700 0.235 0.000 2.135 16 N HA -0.124 4.612 4.740 -0.007 0.000 0.186 16 N C 1.960 177.525 175.510 0.092 0.000 1.027 16 N CA 2.080 55.215 53.050 0.142 0.000 0.849 16 N CB -0.897 37.653 38.487 0.106 0.000 1.002 16 N HN 0.459 nan 8.380 nan 0.000 0.425 17 T N -3.772 110.830 114.554 0.080 0.000 3.035 17 T HA 0.239 4.585 4.350 -0.007 0.000 0.259 17 T C 1.522 176.245 174.700 0.039 0.000 1.078 17 T CA 0.900 63.031 62.100 0.051 0.000 1.132 17 T CB -0.049 68.847 68.868 0.047 0.000 0.900 17 T HN 0.300 nan 8.240 nan 0.000 0.480 18 G N 1.613 110.435 108.800 0.036 0.000 2.159 18 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.256 18 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.256 18 G C -0.023 174.873 174.900 -0.007 0.000 0.977 18 G CA 0.105 45.206 45.100 0.003 0.000 0.652 18 G HN 0.630 nan 8.290 nan 0.000 0.531 19 K N 1.083 121.494 120.400 0.018 0.000 2.285 19 K HA 0.442 4.758 4.320 -0.007 0.000 0.286 19 K C 1.062 177.687 176.600 0.042 0.000 1.072 19 K CA 0.479 56.782 56.287 0.026 0.000 0.913 19 K CB 0.789 33.313 32.500 0.039 0.000 1.067 19 K HN 0.334 nan 8.250 nan 0.000 0.479 20 T N -1.912 112.652 114.554 0.017 0.000 3.091 20 T HA 0.051 4.397 4.350 -0.007 0.000 0.277 20 T C 0.726 175.428 174.700 0.004 0.000 0.996 20 T CA -0.314 61.799 62.100 0.022 0.000 0.897 20 T CB 0.154 69.002 68.868 -0.034 0.000 1.109 20 T HN 0.257 nan 8.240 nan 0.000 0.534 21 D N 3.352 123.755 120.400 0.005 0.000 2.158 21 D HA -0.118 4.518 4.640 -0.007 0.000 0.197 21 D C 1.594 177.880 176.300 -0.025 0.000 0.995 21 D CA 1.637 55.632 54.000 -0.008 0.000 0.846 21 D CB -0.069 40.731 40.800 0.001 0.000 0.941 21 D HN 0.713 nan 8.370 nan 0.000 0.456 22 D N -0.277 120.113 120.400 -0.016 0.000 2.402 22 D HA -0.049 4.587 4.640 -0.007 0.000 0.216 22 D C 1.798 177.990 176.300 -0.179 0.000 1.128 22 D CA 0.067 54.041 54.000 -0.043 0.000 0.833 22 D CB -0.388 40.429 40.800 0.028 0.000 0.971 22 D HN 0.221 nan 8.370 nan 0.000 0.503 23 V N -1.609 118.153 119.914 -0.254 0.000 2.720 23 V HA -0.071 4.045 4.120 -0.007 0.000 0.256 23 V C 2.410 178.082 176.094 -0.703 0.000 1.082 23 V CA 1.358 63.265 62.300 -0.655 0.000 1.101 23 V CB -1.215 30.421 31.823 -0.311 0.000 0.693 23 V HN 0.207 nan 8.190 nan 0.000 0.479 24 A N 0.456 123.060 122.820 -0.360 0.000 2.125 24 A HA -0.186 4.130 4.320 -0.007 0.000 0.219 24 A C 1.777 179.209 177.584 -0.253 0.000 1.156 24 A CA 1.741 53.617 52.037 -0.269 0.000 0.671 24 A CB -0.753 18.154 19.000 -0.156 0.000 0.794 24 A HN 0.575 nan 8.150 nan 0.000 0.459 25 D N -1.366 118.876 120.400 -0.263 0.000 2.178 25 D HA -0.133 4.503 4.640 -0.007 0.000 0.201 25 D C 1.231 177.508 176.300 -0.038 0.000 0.980 25 D CA 1.965 55.901 54.000 -0.106 0.000 0.842 25 D CB -0.175 40.642 40.800 0.028 0.000 0.948 25 D HN 0.876 nan 8.370 nan 0.000 0.472 26 Y N -2.502 117.738 120.300 -0.100 0.000 2.540 26 Y HA 0.361 4.907 4.550 -0.007 0.000 0.257 26 Y C 0.073 175.862 175.900 -0.184 0.000 1.090 26 Y CA -0.700 57.340 58.100 -0.099 0.000 1.242 26 Y CB 0.474 38.880 38.460 -0.090 0.000 1.325 26 Y HN -0.284 nan 8.280 nan 0.000 0.544 27 I N 3.429 123.744 120.570 -0.426 0.000 2.312 27 I HA 0.157 4.323 4.170 -0.007 0.000 0.290 27 I C 0.249 176.278 176.117 -0.147 0.000 1.008 27 I CA -0.765 60.309 61.300 -0.376 0.000 1.226 27 I CB 0.144 37.748 38.000 -0.660 0.000 1.371 27 I HN 0.317 nan 8.210 nan 0.000 0.468 28 H N 8.842 127.872 119.070 -0.067 0.000 3.001 28 H HA 0.035 4.587 4.556 -0.006 0.000 0.334 28 H C -1.555 173.791 175.328 0.030 0.000 1.034 28 H CA -0.654 55.407 56.048 0.020 0.000 1.420 28 H CB 1.415 31.247 29.762 0.117 0.000 1.405 28 H HN 0.299 nan 8.280 nan 0.000 0.593 29 P HA -0.181 nan 4.420 nan 0.000 0.217 29 P C 0.241 177.666 177.300 0.209 0.000 1.151 29 P CA 1.814 64.942 63.100 0.046 0.000 0.849 29 P CB 0.160 31.829 31.700 -0.051 0.000 0.787 30 E N -2.485 117.997 120.200 0.470 0.000 2.394 30 E HA 0.002 4.348 4.350 -0.007 0.000 0.191 30 E C -0.007 176.546 176.600 -0.079 0.000 1.044 30 E CA -0.594 55.909 56.400 0.172 0.000 0.939 30 E CB -0.611 29.177 29.700 0.147 0.000 1.089 30 E HN 0.317 nan 8.360 nan 0.000 0.456 31 Y N 2.257 122.511 120.300 -0.078 0.000 2.810 31 Y HA 0.010 4.557 4.550 -0.006 0.000 0.332 31 Y C -0.150 175.663 175.900 -0.145 0.000 1.243 31 Y CA 0.053 58.063 58.100 -0.151 0.000 1.537 31 Y CB 0.322 38.755 38.460 -0.045 0.000 1.265 31 Y HN 0.022 nan 8.280 nan 0.000 0.572 32 M N 6.943 126.066 119.600 -0.796 0.000 2.393 32 M HA 0.356 4.832 4.480 -0.007 0.000 0.299 32 M C -2.097 173.629 176.300 -0.957 0.000 1.103 32 M CA -0.998 53.899 55.300 -0.671 0.000 0.910 32 M CB 1.513 33.895 32.600 -0.363 0.000 1.659 32 M HN 0.721 nan 8.290 nan 0.000 0.445 33 N N 5.599 123.911 118.700 -0.647 0.000 2.524 33 N HA 0.491 5.227 4.740 -0.007 0.000 0.261 33 N C -2.412 172.925 175.510 -0.288 0.000 0.998 33 N CA -1.717 51.037 53.050 -0.494 0.000 0.915 33 N CB 2.117 40.409 38.487 -0.325 0.000 1.187 33 N HN 0.419 nan 8.380 nan 0.000 0.507 34 P HA 0.016 nan 4.420 nan 0.000 0.226 34 P C 1.172 178.418 177.300 -0.089 0.000 1.153 34 P CA 0.566 63.593 63.100 -0.121 0.000 0.777 34 P CB 0.161 31.840 31.700 -0.036 0.000 0.794 35 G N 0.436 109.180 108.800 -0.092 0.000 2.498 35 G HA2 -0.172 3.784 3.960 -0.007 0.000 0.219 35 G HA3 -0.172 3.784 3.960 -0.007 0.000 0.219 35 G C 1.213 176.115 174.900 0.004 0.000 1.119 35 G CA 1.329 46.411 45.100 -0.030 0.000 0.766 35 G HN 0.435 nan 8.290 nan 0.000 0.552 36 T N -1.538 113.009 114.554 -0.012 0.000 3.134 36 T HA 0.333 4.679 4.350 -0.007 0.000 0.260 36 T C 2.023 176.696 174.700 -0.046 0.000 1.027 36 T CA -0.364 61.791 62.100 0.092 0.000 0.913 36 T CB 0.136 69.063 68.868 0.098 0.000 1.046 36 T HN 0.127 nan 8.240 nan 0.000 0.553 37 L N 0.948 122.090 121.223 -0.135 0.000 2.127 37 L HA -0.069 4.267 4.340 -0.007 0.000 0.211 37 L C 2.876 179.590 176.870 -0.260 0.000 1.089 37 L CA 1.614 56.361 54.840 -0.154 0.000 0.757 37 L CB -0.477 41.505 42.059 -0.128 0.000 0.899 37 L HN 0.413 nan 8.230 nan 0.000 0.434 38 E N 0.207 120.102 120.200 -0.509 0.000 2.204 38 E HA -0.210 4.136 4.350 -0.007 0.000 0.195 38 E C 1.714 177.902 176.600 -0.688 0.000 0.990 38 E CA 1.340 57.288 56.400 -0.753 0.000 0.821 38 E CB 0.074 29.018 29.700 -1.259 0.000 0.750 38 E HN 0.573 nan 8.360 nan 0.000 0.477 39 F N -0.977 118.904 119.950 -0.114 0.000 2.717 39 F HA 0.256 4.780 4.527 -0.006 0.000 0.297 39 F C 0.831 176.594 175.800 -0.061 0.000 1.113 39 F CA -0.099 57.837 58.000 -0.107 0.000 1.319 39 F CB 1.242 40.133 39.000 -0.181 0.000 1.097 39 F HN -0.180 nan 8.300 nan 0.000 0.595 40 T N -1.052 113.543 114.554 0.068 0.000 2.886 40 T HA 0.276 4.622 4.350 -0.007 0.000 0.330 40 T C 0.245 174.954 174.700 0.014 0.000 1.488 40 T CA -0.202 61.929 62.100 0.053 0.000 1.054 40 T CB 1.278 70.190 68.868 0.073 0.000 1.348 40 T HN -0.035 nan 8.240 nan 0.000 0.489 41 S N 2.582 118.292 115.700 0.017 0.000 2.540 41 S HA 0.381 4.847 4.470 -0.007 0.000 0.218 41 S C 0.775 175.387 174.600 0.018 0.000 0.977 41 S CA -0.470 57.735 58.200 0.007 0.000 0.918 41 S CB -0.476 62.728 63.200 0.006 0.000 0.806 41 S HN 0.616 nan 8.310 nan 0.000 0.496 42 L N 1.673 122.916 121.223 0.033 0.000 2.482 42 L HA 0.349 4.685 4.340 -0.007 0.000 0.273 42 L C 0.902 177.806 176.870 0.058 0.000 1.228 42 L CA 0.003 54.870 54.840 0.046 0.000 0.827 42 L CB 0.315 42.408 42.059 0.057 0.000 1.099 42 L HN 0.224 nan 8.230 nan 0.000 0.494 43 R N -0.394 120.149 120.500 0.072 0.000 2.869 43 R HA 0.646 4.982 4.340 -0.007 0.000 0.263 43 R C -0.068 176.320 176.300 0.146 0.000 1.066 43 R CA -0.095 56.064 56.100 0.098 0.000 0.960 43 R CB 1.741 32.073 30.300 0.054 0.000 1.221 43 R HN 0.814 nan 8.270 nan 0.000 0.474 44 G N 0.917 109.847 108.800 0.216 0.000 2.601 44 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.261 44 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.261 44 G C -1.889 173.059 174.900 0.082 0.000 1.289 44 G CA -0.220 44.983 45.100 0.172 0.000 0.920 44 G HN 0.470 nan 8.290 nan 0.000 0.571 45 P HA -0.023 nan 4.420 nan 0.000 0.217 45 P C 1.570 178.864 177.300 -0.009 0.000 1.148 45 P CA 2.037 65.082 63.100 -0.092 0.000 0.828 45 P CB -0.111 31.520 31.700 -0.114 0.000 0.783 46 E N -0.922 119.288 120.200 0.017 0.000 2.072 46 E HA -0.147 4.199 4.350 -0.007 0.000 0.191 46 E C 1.857 178.489 176.600 0.053 0.000 0.985 46 E CA 0.679 57.094 56.400 0.026 0.000 0.801 46 E CB -1.077 28.639 29.700 0.026 0.000 0.750 46 E HN 0.134 nan 8.360 nan 0.000 0.452 47 L N 0.213 121.503 121.223 0.110 0.000 1.994 47 L HA -0.114 4.222 4.340 -0.007 0.000 0.208 47 L C 2.071 179.039 176.870 0.162 0.000 1.071 47 L CA 1.647 56.586 54.840 0.165 0.000 0.745 47 L CB -0.669 41.555 42.059 0.274 0.000 0.892 47 L HN 0.139 nan 8.230 nan 0.000 0.431 48 F N 0.445 120.374 119.950 -0.034 0.000 2.120 48 F HA -0.236 4.286 4.527 -0.007 0.000 0.300 48 F C 2.239 177.969 175.800 -0.117 0.000 1.095 48 F CA 1.702 59.606 58.000 -0.159 0.000 1.249 48 F CB -0.669 38.017 39.000 -0.524 0.000 0.995 48 F HN 0.189 nan 8.300 nan 0.000 0.480 49 A N 0.244 122.978 122.820 -0.143 0.000 1.898 49 A HA -0.136 4.180 4.320 -0.007 0.000 0.216 49 A C 2.356 179.839 177.584 -0.168 0.000 1.181 49 A CA 1.568 53.486 52.037 -0.198 0.000 0.620 49 A CB -1.185 17.775 19.000 -0.067 0.000 0.819 49 A HN 0.547 nan 8.150 nan 0.000 0.442 50 I N -0.117 120.408 120.570 -0.075 0.000 2.394 50 I HA -0.261 3.905 4.170 -0.007 0.000 0.251 50 I C 1.977 178.091 176.117 -0.005 0.000 1.136 50 I CA 1.477 62.765 61.300 -0.020 0.000 1.425 50 I CB -0.256 37.759 38.000 0.025 0.000 1.079 50 I HN 0.448 nan 8.210 nan 0.000 0.425 51 N N -0.447 118.216 118.700 -0.063 0.000 2.188 51 N HA -0.151 4.585 4.740 -0.007 0.000 0.184 51 N C 1.805 177.312 175.510 -0.006 0.000 1.018 51 N CA 1.134 54.174 53.050 -0.017 0.000 0.858 51 N CB 0.105 38.596 38.487 0.006 0.000 0.989 51 N HN 0.144 nan 8.380 nan 0.000 0.426 52 V N 1.496 121.221 119.914 -0.315 0.000 2.343 52 V HA -0.229 3.887 4.120 -0.007 0.000 0.247 52 V C 2.372 178.426 176.094 -0.067 0.000 1.051 52 V CA 1.939 64.048 62.300 -0.319 0.000 1.036 52 V CB -0.820 30.615 31.823 -0.648 0.000 0.654 52 V HN 0.340 nan 8.190 nan 0.000 0.451 53 A N -1.094 121.686 122.820 -0.066 0.000 1.902 53 A HA -0.291 4.026 4.320 -0.007 0.000 0.217 53 A C 1.982 179.572 177.584 0.010 0.000 1.181 53 A CA 1.959 53.983 52.037 -0.022 0.000 0.623 53 A CB -0.963 18.025 19.000 -0.021 0.000 0.818 53 A HN 0.748 nan 8.150 nan 0.000 0.443 54 W N 0.443 121.675 121.300 -0.114 0.000 2.363 54 W HA -0.171 4.486 4.660 -0.006 0.000 0.296 54 W C 1.928 178.333 176.519 -0.190 0.000 1.212 54 W CA 2.119 59.374 57.345 -0.150 0.000 1.260 54 W CB -0.109 29.244 29.460 -0.178 0.000 1.131 54 W HN 0.116 nan 8.180 nan 0.000 0.530 55 V N 1.521 121.573 119.914 0.230 0.000 2.295 55 V HA -0.323 3.793 4.120 -0.007 0.000 0.246 55 V C 2.533 178.603 176.094 -0.040 0.000 1.049 55 V CA 2.132 64.507 62.300 0.126 0.000 1.024 55 V CB -0.858 31.222 31.823 0.428 0.000 0.648 55 V HN 0.076 nan 8.190 nan 0.000 0.447 56 K N 0.227 120.630 120.400 0.004 0.000 2.103 56 K HA -0.226 4.090 4.320 -0.007 0.000 0.207 56 K C 2.151 178.688 176.600 -0.105 0.000 1.048 56 K CA 1.485 57.764 56.287 -0.013 0.000 0.930 56 K CB -0.305 32.193 32.500 -0.004 0.000 0.716 56 K HN 0.423 nan 8.250 nan 0.000 0.444 57 K N 0.474 120.739 120.400 -0.224 0.000 2.062 57 K HA -0.070 4.246 4.320 -0.007 0.000 0.205 57 K C 1.753 178.128 176.600 -0.375 0.000 1.051 57 K CA 1.508 57.626 56.287 -0.281 0.000 0.941 57 K CB 0.176 32.478 32.500 -0.329 0.000 0.719 57 K HN 0.024 nan 8.250 nan 0.000 0.440 58 T N -0.205 113.939 114.554 -0.685 0.000 3.010 58 T HA 0.052 4.398 4.350 -0.007 0.000 0.252 58 T C 0.788 175.373 174.700 -0.193 0.000 1.047 58 T CA 0.503 62.149 62.100 -0.757 0.000 1.140 58 T CB 0.038 67.793 68.868 -1.856 0.000 0.885 58 T HN 0.076 nan 8.240 nan 0.000 0.464 59 F N 2.427 122.326 119.950 -0.085 0.000 2.653 59 F HA 0.464 4.987 4.527 -0.007 0.000 0.304 59 F C 1.065 176.901 175.800 0.059 0.000 1.092 59 F CA -0.905 57.171 58.000 0.128 0.000 1.279 59 F CB -0.993 38.160 39.000 0.256 0.000 1.044 59 F HN 0.197 nan 8.300 nan 0.000 0.564 60 S N -0.608 115.177 115.700 0.141 0.000 3.646 60 S HA -0.173 4.293 4.470 -0.007 0.000 0.756 60 S C 0.694 175.329 174.600 0.059 0.000 1.075 60 S CA -0.085 58.158 58.200 0.071 0.000 1.133 60 S CB -0.500 62.744 63.200 0.074 0.000 0.627 60 S HN 0.244 nan 8.310 nan 0.000 0.435 61 E N 1.242 121.460 120.200 0.030 0.000 2.268 61 E HA -0.093 4.253 4.350 -0.007 0.000 0.195 61 E C 1.489 178.112 176.600 0.038 0.000 0.995 61 E CA 1.650 58.067 56.400 0.028 0.000 0.836 61 E CB -0.273 29.433 29.700 0.011 0.000 0.763 61 E HN 0.757 nan 8.360 nan 0.000 0.491 62 E N 0.477 120.698 120.200 0.035 0.000 2.502 62 E HA 0.108 4.454 4.350 -0.007 0.000 0.194 62 E C 0.194 176.815 176.600 0.035 0.000 1.062 62 E CA 0.086 56.501 56.400 0.024 0.000 0.867 62 E CB 0.201 29.906 29.700 0.008 0.000 0.888 62 E HN 0.132 nan 8.360 nan 0.000 0.510 63 A N 2.252 125.117 122.820 0.075 0.000 2.520 63 A HA 0.340 4.656 4.320 -0.007 0.000 0.245 63 A C 0.298 177.948 177.584 0.111 0.000 1.072 63 A CA -0.053 52.046 52.037 0.103 0.000 0.761 63 A CB 0.039 19.168 19.000 0.215 0.000 1.004 63 A HN 0.236 nan 8.150 nan 0.000 0.499 64 R N 1.675 122.233 120.500 0.097 0.000 2.774 64 R HA 0.723 5.059 4.340 -0.007 0.000 0.272 64 R C -1.892 174.483 176.300 0.126 0.000 1.000 64 R CA -0.937 55.223 56.100 0.101 0.000 0.906 64 R CB 1.193 31.515 30.300 0.037 0.000 1.227 64 R HN 0.442 nan 8.270 nan 0.000 0.468 65 L N 1.928 123.214 121.223 0.104 0.000 2.287 65 L HA 0.393 4.729 4.340 -0.007 0.000 0.287 65 L C -0.166 176.747 176.870 0.071 0.000 1.022 65 L CA -0.789 54.099 54.840 0.080 0.000 0.814 65 L CB 1.664 43.726 42.059 0.004 0.000 1.217 65 L HN 0.506 nan 8.230 nan 0.000 0.420 66 E N 2.886 123.148 120.200 0.104 0.000 2.231 66 E HA 0.196 4.542 4.350 -0.007 0.000 0.277 66 E C -0.701 175.934 176.600 0.058 0.000 0.999 66 E CA -0.446 55.996 56.400 0.071 0.000 0.827 66 E CB 2.204 31.967 29.700 0.105 0.000 1.101 66 E HN 0.451 nan 8.360 nan 0.000 0.393 67 E N 1.870 122.091 120.200 0.035 0.000 2.229 67 E HA 0.171 4.517 4.350 -0.007 0.000 0.283 67 E C 0.140 176.763 176.600 0.038 0.000 1.030 67 E CA -0.302 56.115 56.400 0.028 0.000 0.836 67 E CB 0.972 30.681 29.700 0.016 0.000 1.068 67 E HN 0.176 nan 8.360 nan 0.000 0.401 68 V N 3.491 123.431 119.914 0.044 0.000 2.436 68 V HA 0.298 4.414 4.120 -0.007 0.000 0.240 68 V C 0.917 177.035 176.094 0.039 0.000 1.040 68 V CA 1.004 63.331 62.300 0.046 0.000 1.052 68 V CB 0.364 32.219 31.823 0.053 0.000 0.707 68 V HN 0.773 nan 8.190 nan 0.000 0.469 69 G N -0.678 108.147 108.800 0.042 0.000 2.632 69 G HA2 0.664 4.620 3.960 -0.007 0.000 0.292 69 G HA3 0.664 4.620 3.960 -0.007 0.000 0.292 69 G C -1.812 173.115 174.900 0.046 0.000 1.465 69 G CA -0.487 44.637 45.100 0.040 0.000 0.824 69 G HN 0.055 nan 8.290 nan 0.000 0.509 70 I N 0.945 121.541 120.570 0.042 0.000 2.656 70 I HA 0.500 4.666 4.170 -0.007 0.000 0.292 70 I C -0.762 175.385 176.117 0.051 0.000 1.144 70 I CA -0.871 60.460 61.300 0.051 0.000 1.038 70 I CB 2.494 40.518 38.000 0.040 0.000 1.244 70 I HN 0.699 nan 8.210 nan 0.000 0.420 71 E N 5.250 125.490 120.200 0.068 0.000 2.446 71 E HA 0.640 4.986 4.350 -0.007 0.000 0.276 71 E C -1.618 175.035 176.600 0.088 0.000 0.969 71 E CA -0.885 55.554 56.400 0.065 0.000 0.800 71 E CB 2.922 32.658 29.700 0.061 0.000 1.341 71 E HN 0.677 nan 8.360 nan 0.000 0.460 72 E N 0.367 120.615 120.200 0.081 0.000 2.383 72 E HA 0.724 5.070 4.350 -0.007 0.000 0.275 72 E C -1.169 175.494 176.600 0.105 0.000 0.918 72 E CA -1.111 55.353 56.400 0.107 0.000 0.764 72 E CB 2.650 32.388 29.700 0.064 0.000 1.252 72 E HN 0.393 nan 8.360 nan 0.000 0.449 73 R N 1.506 122.100 120.500 0.157 0.000 2.531 73 R HA 0.559 4.895 4.340 -0.007 0.000 0.293 73 R C -0.108 176.316 176.300 0.207 0.000 1.124 73 R CA 0.550 56.736 56.100 0.143 0.000 0.945 73 R CB 1.273 31.644 30.300 0.118 0.000 1.195 73 R HN 1.000 nan 8.270 nan 0.000 0.433 74 A N 2.907 125.812 122.820 0.142 0.000 5.308 74 A HA -0.349 3.967 4.320 -0.007 0.000 0.321 74 A C 0.435 178.108 177.584 0.149 0.000 1.849 74 A CA 1.751 53.874 52.037 0.144 0.000 0.713 74 A CB -1.520 17.593 19.000 0.189 0.000 1.360 74 A HN 0.881 nan 8.150 nan 0.000 0.384 75 D N -1.141 119.388 120.400 0.215 0.000 2.325 75 D HA 0.332 4.968 4.640 -0.007 0.000 0.234 75 D C -0.151 176.229 176.300 0.133 0.000 1.122 75 D CA 0.289 54.360 54.000 0.117 0.000 0.850 75 D CB -0.451 40.386 40.800 0.062 0.000 0.921 75 D HN 0.500 nan 8.370 nan 0.000 0.513 76 W N -0.018 121.428 121.300 0.243 0.000 2.736 76 W HA 0.574 5.231 4.660 -0.005 0.000 0.335 76 W C -0.669 175.974 176.519 0.207 0.000 1.059 76 W CA -0.941 56.563 57.345 0.265 0.000 1.226 76 W CB 1.919 31.474 29.460 0.159 0.000 1.416 76 W HN -0.374 nan 8.180 nan 0.000 0.505 77 V N 3.350 123.549 119.914 0.476 0.000 2.656 77 V HA 0.559 4.675 4.120 -0.007 0.000 0.307 77 V C -0.431 175.834 176.094 0.285 0.000 1.051 77 V CA -1.367 61.127 62.300 0.323 0.000 0.893 77 V CB 1.867 33.881 31.823 0.318 0.000 0.999 77 V HN 0.505 nan 8.190 nan 0.000 0.426 78 R N 3.203 123.825 120.500 0.204 0.000 2.393 78 R HA 0.798 5.134 4.340 -0.007 0.000 0.315 78 R C -0.903 175.480 176.300 0.138 0.000 0.952 78 R CA -0.361 55.841 56.100 0.170 0.000 0.842 78 R CB 1.653 32.038 30.300 0.141 0.000 1.163 78 R HN 0.839 nan 8.270 nan 0.000 0.450 79 A N 5.410 128.318 122.820 0.146 0.000 2.318 79 A HA 0.519 4.835 4.320 -0.007 0.000 0.317 79 A C -0.674 176.987 177.584 0.127 0.000 1.159 79 A CA -0.853 51.248 52.037 0.106 0.000 0.799 79 A CB 0.938 19.969 19.000 0.051 0.000 1.194 79 A HN 0.818 nan 8.150 nan 0.000 0.479 80 R N 2.251 122.811 120.500 0.099 0.000 2.229 80 R HA 0.650 4.986 4.340 -0.007 0.000 0.332 80 R C -1.005 175.342 176.300 0.079 0.000 0.989 80 R CA -0.106 56.058 56.100 0.107 0.000 0.842 80 R CB 0.919 31.275 30.300 0.092 0.000 1.119 80 R HN 0.683 nan 8.270 nan 0.000 0.456 81 L N 1.822 123.100 121.223 0.091 0.000 2.303 81 L HA 0.717 5.053 4.340 -0.007 0.000 0.256 81 L C -0.737 176.176 176.870 0.072 0.000 1.034 81 L CA -1.451 53.423 54.840 0.056 0.000 0.832 81 L CB 2.348 44.395 42.059 -0.021 0.000 1.403 81 L HN 0.211 nan 8.230 nan 0.000 0.419 82 V N 1.902 121.862 119.914 0.076 0.000 2.525 82 V HA 0.332 4.448 4.120 -0.007 0.000 0.299 82 V C -0.611 175.529 176.094 0.077 0.000 1.034 82 V CA -0.473 61.858 62.300 0.052 0.000 0.863 82 V CB 2.081 33.943 31.823 0.064 0.000 0.999 82 V HN 0.428 nan 8.190 nan 0.000 0.423 83 L N 5.902 127.126 121.223 0.002 0.000 2.305 83 L HA 0.530 4.866 4.340 -0.007 0.000 0.281 83 L C -1.044 175.722 176.870 -0.174 0.000 1.085 83 L CA 0.395 55.242 54.840 0.010 0.000 0.813 83 L CB 0.386 42.476 42.059 0.051 0.000 1.157 83 L HN 0.559 nan 8.230 nan 0.000 0.436 84 Y N 3.852 124.034 120.300 -0.197 0.000 2.377 84 Y HA 0.769 5.315 4.550 -0.006 0.000 0.339 84 Y C 0.705 176.294 175.900 -0.519 0.000 1.011 84 Y CA -0.160 57.727 58.100 -0.356 0.000 1.093 84 Y CB 2.148 40.485 38.460 -0.204 0.000 1.201 84 Y HN 0.755 nan 8.280 nan 0.000 0.455 85 G N 2.114 110.386 108.800 -0.879 0.000 2.645 85 G HA2 0.620 4.576 3.960 -0.007 0.000 0.292 85 G HA3 0.620 4.576 3.960 -0.007 0.000 0.292 85 G C -2.191 172.362 174.900 -0.579 0.000 1.415 85 G CA -1.114 43.533 45.100 -0.754 0.000 0.785 85 G HN 0.501 nan 8.290 nan 0.000 0.483 86 R N -0.307 120.170 120.500 -0.037 0.000 2.575 86 R HA 0.336 4.672 4.340 -0.007 0.000 0.293 86 R C -1.099 175.461 176.300 0.432 0.000 0.983 86 R CA -0.716 55.492 56.100 0.180 0.000 0.887 86 R CB 1.331 31.689 30.300 0.097 0.000 1.184 86 R HN 0.762 nan 8.270 nan 0.000 0.445 87 H N 5.209 124.508 119.070 0.383 0.000 3.205 87 H HA 0.140 4.692 4.556 -0.006 0.000 0.262 87 H C 0.569 176.010 175.328 0.188 0.000 1.333 87 H CA -0.126 56.129 56.048 0.345 0.000 1.499 87 H CB 0.651 30.552 29.762 0.232 0.000 1.609 87 H HN 0.466 nan 8.280 nan 0.000 0.498 88 V N 1.871 121.842 119.914 0.095 0.000 3.605 88 V HA 0.469 4.585 4.120 -0.007 0.000 0.284 88 V C 0.874 176.896 176.094 -0.120 0.000 1.386 88 V CA 0.344 62.609 62.300 -0.058 0.000 1.053 88 V CB 0.605 32.427 31.823 -0.001 0.000 0.857 88 V HN 0.594 nan 8.190 nan 0.000 0.436 89 G N 0.052 108.790 108.800 -0.103 0.000 2.498 89 G HA2 0.567 4.523 3.960 -0.007 0.000 0.312 89 G HA3 0.567 4.523 3.960 -0.007 0.000 0.312 89 G C -1.065 173.821 174.900 -0.024 0.000 1.230 89 G CA -0.671 44.350 45.100 -0.132 0.000 0.968 89 G HN 0.272 nan 8.290 nan 0.000 0.481 90 E N -0.231 119.972 120.200 0.006 0.000 2.413 90 E HA 0.360 4.706 4.350 -0.007 0.000 0.263 90 E C -0.019 176.702 176.600 0.203 0.000 1.015 90 E CA 0.205 56.683 56.400 0.130 0.000 0.916 90 E CB 0.538 30.305 29.700 0.112 0.000 0.947 90 E HN 0.475 nan 8.360 nan 0.000 0.440 91 M N 4.706 124.481 119.600 0.292 0.000 2.255 91 M HA 0.212 4.688 4.480 -0.007 0.000 0.275 91 M C -0.870 175.569 176.300 0.233 0.000 1.050 91 M CA -0.763 54.723 55.300 0.311 0.000 0.978 91 M CB 1.607 34.408 32.600 0.335 0.000 1.761 91 M HN 0.559 nan 8.290 nan 0.000 0.479 92 V N 2.632 122.661 119.914 0.193 0.000 5.482 92 V HA -0.145 3.971 4.120 -0.007 0.000 0.262 92 V C 0.832 177.020 176.094 0.157 0.000 0.664 92 V CA 1.590 63.983 62.300 0.155 0.000 0.609 92 V CB -2.768 29.128 31.823 0.122 0.000 0.306 92 V HN 2.197 nan 8.190 nan 0.000 0.731 93 G N 0.324 109.252 108.800 0.213 0.000 2.168 93 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.263 93 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.263 93 G C -0.024 174.998 174.900 0.204 0.000 0.977 93 G CA 0.578 45.817 45.100 0.232 0.000 0.659 93 G HN 1.271 nan 8.290 nan 0.000 0.533 94 M N 0.977 120.706 119.600 0.215 0.000 2.238 94 M HA 0.653 5.129 4.480 -0.007 0.000 0.350 94 M C 0.699 177.148 176.300 0.247 0.000 1.138 94 M CA -0.112 55.328 55.300 0.233 0.000 1.040 94 M CB 1.851 34.602 32.600 0.251 0.000 1.639 94 M HN 0.409 nan 8.290 nan 0.000 0.451 95 A N 4.766 127.699 122.820 0.189 0.000 2.445 95 A HA 0.463 4.779 4.320 -0.007 0.000 0.242 95 A C -2.371 175.247 177.584 0.055 0.000 1.075 95 A CA -1.145 50.960 52.037 0.113 0.000 0.777 95 A CB -0.745 18.302 19.000 0.079 0.000 1.013 95 A HN 0.471 nan 8.150 nan 0.000 0.493 96 P HA 0.029 nan 4.420 nan 0.000 0.262 96 P C 0.894 178.003 177.300 -0.319 0.000 1.182 96 P CA 0.697 63.457 63.100 -0.566 0.000 0.761 96 P CB 0.454 31.963 31.700 -0.319 0.000 0.795 97 T N -0.833 113.531 114.554 -0.317 0.000 3.037 97 T HA 0.215 4.561 4.350 -0.007 0.000 0.251 97 T C 1.431 176.134 174.700 0.004 0.000 1.079 97 T CA 0.560 62.667 62.100 0.011 0.000 1.067 97 T CB -0.648 68.340 68.868 0.199 0.000 0.948 97 T HN 0.593 nan 8.240 nan 0.000 0.496 98 G N 1.873 110.651 108.800 -0.035 0.000 2.155 98 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.257 98 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.257 98 G C 0.096 175.049 174.900 0.089 0.000 0.983 98 G CA -0.014 45.099 45.100 0.023 0.000 0.676 98 G HN 0.665 nan 8.290 nan 0.000 0.528 99 R N -0.538 120.056 120.500 0.156 0.000 2.428 99 R HA 0.616 4.952 4.340 -0.007 0.000 0.294 99 R C 0.845 177.280 176.300 0.224 0.000 1.000 99 R CA -0.793 55.404 56.100 0.162 0.000 0.960 99 R CB 0.955 31.347 30.300 0.153 0.000 1.076 99 R HN 0.228 nan 8.270 nan 0.000 0.475 100 L N 3.748 125.057 121.223 0.143 0.000 2.467 100 L HA 0.299 4.635 4.340 -0.007 0.000 0.270 100 L C -0.150 176.824 176.870 0.172 0.000 1.205 100 L CA 0.289 55.185 54.840 0.094 0.000 0.828 100 L CB 0.077 42.155 42.059 0.031 0.000 1.101 100 L HN 0.567 nan 8.230 nan 0.000 0.479 101 F N -0.132 119.788 119.950 -0.050 0.000 2.713 101 F HA 0.708 5.231 4.527 -0.006 0.000 0.311 101 F C -0.796 174.891 175.800 -0.188 0.000 1.141 101 F CA -0.859 57.072 58.000 -0.115 0.000 0.939 101 F CB 1.754 40.665 39.000 -0.148 0.000 1.325 101 F HN 0.282 nan 8.300 nan 0.000 0.453 102 S N 0.481 116.111 115.700 -0.118 0.000 2.543 102 S HA 0.839 5.305 4.470 -0.007 0.000 0.271 102 S C -1.032 173.463 174.600 -0.175 0.000 1.148 102 S CA 0.099 58.060 58.200 -0.400 0.000 0.914 102 S CB 1.467 64.195 63.200 -0.787 0.000 1.096 102 S HN 1.742 nan 8.310 nan 0.000 0.471 103 G N 2.717 111.421 108.800 -0.160 0.000 2.753 103 G HA2 0.523 4.479 3.960 -0.007 0.000 0.297 103 G HA3 0.523 4.479 3.960 -0.007 0.000 0.297 103 G C -1.429 173.431 174.900 -0.067 0.000 1.430 103 G CA -0.689 44.365 45.100 -0.076 0.000 1.040 103 G HN 0.690 nan 8.290 nan 0.000 0.530 104 E N 0.556 120.733 120.200 -0.039 0.000 2.418 104 E HA 0.247 4.593 4.350 -0.007 0.000 0.261 104 E C -0.092 176.531 176.600 0.039 0.000 1.070 104 E CA 0.421 56.827 56.400 0.009 0.000 0.931 104 E CB 0.697 30.411 29.700 0.024 0.000 0.954 104 E HN 0.453 nan 8.360 nan 0.000 0.439 105 Q N 1.456 121.315 119.800 0.098 0.000 2.389 105 Q HA 0.502 4.838 4.340 -0.007 0.000 0.277 105 Q C -0.813 175.329 176.000 0.237 0.000 1.082 105 Q CA -0.811 55.086 55.803 0.157 0.000 0.810 105 Q CB 2.202 31.082 28.738 0.237 0.000 1.374 105 Q HN 0.395 nan 8.270 nan 0.000 0.422 106 I N 1.856 122.573 120.570 0.246 0.000 2.433 106 I HA 0.381 4.547 4.170 -0.007 0.000 0.292 106 I C -0.442 175.742 176.117 0.112 0.000 1.001 106 I CA -0.471 60.984 61.300 0.258 0.000 1.119 106 I CB 1.400 39.605 38.000 0.342 0.000 1.289 106 I HN 0.532 nan 8.210 nan 0.000 0.438 107 H N 6.068 125.162 119.070 0.039 0.000 2.489 107 H HA 0.434 4.986 4.556 -0.006 0.000 0.343 107 H C -1.156 174.191 175.328 0.032 0.000 1.086 107 H CA -0.937 55.137 56.048 0.044 0.000 1.198 107 H CB 3.037 32.884 29.762 0.140 0.000 1.490 107 H HN 0.193 nan 8.280 nan 0.000 0.504 108 L N 4.753 126.031 121.223 0.092 0.000 2.319 108 L HA 0.246 4.582 4.340 -0.007 0.000 0.281 108 L C -0.895 176.156 176.870 0.301 0.000 1.005 108 L CA -0.549 54.395 54.840 0.174 0.000 0.828 108 L CB 1.249 43.334 42.059 0.044 0.000 1.227 108 L HN 0.424 nan 8.230 nan 0.000 0.415 109 L N 3.549 124.957 121.223 0.309 0.000 2.333 109 L HA 0.423 4.759 4.340 -0.007 0.000 0.280 109 L C -0.410 176.503 176.870 0.073 0.000 1.004 109 L CA -0.692 54.229 54.840 0.135 0.000 0.820 109 L CB 1.247 43.283 42.059 -0.038 0.000 1.247 109 L HN 0.534 nan 8.230 nan 0.000 0.416 110 H N 2.890 121.736 119.070 -0.373 0.000 2.476 110 H HA 0.520 5.073 4.556 -0.006 0.000 0.328 110 H C -1.265 173.772 175.328 -0.485 0.000 1.073 110 H CA -0.506 55.023 56.048 -0.864 0.000 1.229 110 H CB 0.814 29.820 29.762 -1.259 0.000 1.432 110 H HN 0.254 nan 8.280 nan 0.000 0.477 111 F N 4.292 123.865 119.950 -0.628 0.000 2.404 111 F HA 0.462 4.985 4.527 -0.007 0.000 0.339 111 F C -0.281 175.126 175.800 -0.654 0.000 1.105 111 F CA -0.470 57.266 58.000 -0.440 0.000 1.087 111 F CB 1.317 40.180 39.000 -0.229 0.000 1.143 111 F HN 0.233 nan 8.300 nan 0.000 0.491 112 V N 2.548 122.300 119.914 -0.269 0.000 2.686 112 V HA 0.257 4.373 4.120 -0.007 0.000 0.306 112 V C -0.812 175.298 176.094 0.027 0.000 1.065 112 V CA -1.348 60.781 62.300 -0.285 0.000 0.894 112 V CB 1.843 33.265 31.823 -0.668 0.000 1.004 112 V HN 0.791 nan 8.190 nan 0.000 0.424 113 D N 3.481 123.898 120.400 0.028 0.000 2.708 113 D HA -0.202 4.434 4.640 -0.007 0.000 0.236 113 D C 1.321 177.680 176.300 0.099 0.000 1.146 113 D CA 1.581 55.626 54.000 0.075 0.000 0.662 113 D CB -1.038 39.830 40.800 0.113 0.000 1.059 113 D HN 1.583 nan 8.370 nan 0.000 0.428 114 G N -0.633 108.235 108.800 0.113 0.000 2.175 114 G HA2 -0.380 3.576 3.960 -0.007 0.000 0.265 114 G HA3 -0.380 3.576 3.960 -0.007 0.000 0.265 114 G C 0.326 175.411 174.900 0.309 0.000 0.979 114 G CA 1.211 46.405 45.100 0.156 0.000 0.663 114 G HN 0.548 nan 8.290 nan 0.000 0.533 115 K N -0.890 119.696 120.400 0.310 0.000 2.400 115 K HA 0.671 4.987 4.320 -0.007 0.000 0.246 115 K C 0.131 176.694 176.600 -0.061 0.000 0.995 115 K CA -1.231 55.182 56.287 0.209 0.000 0.840 115 K CB 1.762 34.338 32.500 0.125 0.000 1.293 115 K HN 0.091 nan 8.250 nan 0.000 0.445 116 I N 2.641 123.039 120.570 -0.287 0.000 2.436 116 I HA -0.030 4.136 4.170 -0.007 0.000 0.289 116 I C 1.283 177.387 176.117 -0.023 0.000 1.083 116 I CA 0.272 61.279 61.300 -0.489 0.000 1.372 116 I CB 0.232 37.981 38.000 -0.417 0.000 1.408 116 I HN 0.698 nan 8.210 nan 0.000 0.516 117 H N 6.438 125.376 119.070 -0.221 0.000 2.594 117 H HA 0.178 4.730 4.556 -0.007 0.000 0.274 117 H C -0.185 175.070 175.328 -0.121 0.000 0.982 117 H CA 0.295 56.236 56.048 -0.180 0.000 1.228 117 H CB 0.950 30.456 29.762 -0.427 0.000 1.447 117 H HN 0.559 nan 8.280 nan 0.000 0.485 118 H N -0.060 118.928 119.070 -0.137 0.000 2.600 118 H HA 0.254 4.806 4.556 -0.007 0.000 0.357 118 H C -1.478 173.829 175.328 -0.037 0.000 1.106 118 H CA -0.404 55.561 56.048 -0.138 0.000 1.193 118 H CB 1.439 31.214 29.762 0.022 0.000 1.594 118 H HN 0.451 nan 8.280 nan 0.000 0.526 119 H N 4.626 123.369 119.070 -0.545 0.000 2.924 119 H HA 0.322 4.874 4.556 -0.007 0.000 0.333 119 H C -1.017 174.139 175.328 -0.287 0.000 0.979 119 H CA -0.730 55.184 56.048 -0.223 0.000 1.326 119 H CB 1.270 30.994 29.762 -0.064 0.000 1.600 119 H HN 0.551 nan 8.280 nan 0.000 0.520 120 R N 4.523 125.065 120.500 0.069 0.000 2.562 120 R HA 0.215 4.551 4.340 -0.007 0.000 0.298 120 R C -1.575 174.517 176.300 -0.346 0.000 0.961 120 R CA -0.666 55.313 56.100 -0.202 0.000 0.881 120 R CB 1.231 31.414 30.300 -0.196 0.000 1.159 120 R HN 0.779 nan 8.270 nan 0.000 0.450 121 D N 3.601 123.702 120.400 -0.498 0.000 2.780 121 D HA 0.194 4.830 4.640 -0.007 0.000 0.242 121 D C -1.081 174.989 176.300 -0.383 0.000 1.135 121 D CA -0.549 53.069 54.000 -0.637 0.000 0.859 121 D CB 1.182 41.414 40.800 -0.948 0.000 1.530 121 D HN 0.437 nan 8.370 nan 0.000 0.493 122 W N 2.408 123.582 121.300 -0.210 0.000 2.363 122 W HA 0.329 4.986 4.660 -0.006 0.000 0.314 122 W C -2.545 173.837 176.519 -0.229 0.000 0.994 122 W CA -2.200 55.061 57.345 -0.140 0.000 1.449 122 W CB 0.995 30.428 29.460 -0.045 0.000 1.248 122 W HN 0.177 nan 8.180 nan 0.000 0.409 123 P HA -0.028 nan 4.420 nan 0.000 0.272 123 P C 0.146 177.221 177.300 -0.374 0.000 1.230 123 P CA -0.013 62.852 63.100 -0.392 0.000 0.788 123 P CB 1.059 32.293 31.700 -0.777 0.000 0.949 124 D N 0.761 121.036 120.400 -0.209 0.000 2.551 124 D HA 0.034 4.670 4.640 -0.007 0.000 0.223 124 D C 0.499 176.740 176.300 -0.099 0.000 1.144 124 D CA 0.081 54.017 54.000 -0.107 0.000 1.025 124 D CB -0.749 40.023 40.800 -0.047 0.000 1.085 124 D HN 0.273 nan 8.370 nan 0.000 0.506 125 Y N 0.999 121.290 120.300 -0.015 0.000 2.128 125 Y HA -0.238 4.308 4.550 -0.007 0.000 0.284 125 Y C 2.428 178.307 175.900 -0.035 0.000 1.154 125 Y CA 1.161 59.235 58.100 -0.042 0.000 1.149 125 Y CB -0.029 38.392 38.460 -0.064 0.000 0.976 125 Y HN 0.347 nan 8.280 nan 0.000 0.505 126 Q N -0.618 119.266 119.800 0.139 0.000 2.079 126 Q HA -0.127 4.209 4.340 -0.007 0.000 0.200 126 Q C 2.615 178.670 176.000 0.092 0.000 0.974 126 Q CA 1.229 57.090 55.803 0.098 0.000 0.840 126 Q CB -0.504 28.264 28.738 0.050 0.000 0.898 126 Q HN 0.603 nan 8.270 nan 0.000 0.430 127 G N -0.140 108.688 108.800 0.046 0.000 2.408 127 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.217 127 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.217 127 G C 1.365 176.272 174.900 0.011 0.000 1.150 127 G CA 1.174 46.286 45.100 0.021 0.000 0.776 127 G HN 0.239 nan 8.290 nan 0.000 0.542 128 T N -0.169 114.381 114.554 -0.008 0.000 2.737 128 T HA -0.120 4.226 4.350 -0.007 0.000 0.265 128 T C 1.969 176.623 174.700 -0.076 0.000 1.038 128 T CA 1.130 63.174 62.100 -0.093 0.000 1.144 128 T CB -0.319 68.400 68.868 -0.249 0.000 0.866 128 T HN 0.282 nan 8.240 nan 0.000 0.434 129 Y N 2.334 122.552 120.300 -0.136 0.000 2.165 129 Y HA -0.166 4.380 4.550 -0.006 0.000 0.286 129 Y C 2.476 178.321 175.900 -0.092 0.000 1.155 129 Y CA 1.301 59.327 58.100 -0.123 0.000 1.164 129 Y CB -0.260 38.144 38.460 -0.094 0.000 0.978 129 Y HN 0.042 nan 8.280 nan 0.000 0.513 130 R N -0.285 120.187 120.500 -0.047 0.000 2.091 130 R HA -0.227 4.109 4.340 -0.007 0.000 0.238 130 R C 2.239 178.481 176.300 -0.097 0.000 1.136 130 R CA 2.028 58.068 56.100 -0.100 0.000 0.959 130 R CB -0.412 29.872 30.300 -0.026 0.000 0.856 130 R HN 0.517 nan 8.270 nan 0.000 0.437 131 Q N 0.210 119.980 119.800 -0.051 0.000 2.291 131 Q HA -0.043 4.293 4.340 -0.007 0.000 0.205 131 Q C 1.768 177.759 176.000 -0.015 0.000 0.970 131 Q CA 0.763 56.560 55.803 -0.010 0.000 0.876 131 Q CB 0.131 28.901 28.738 0.052 0.000 0.935 131 Q HN 0.368 nan 8.270 nan 0.000 0.455 132 L N -0.819 120.353 121.223 -0.084 0.000 2.599 132 L HA 0.125 4.461 4.340 -0.007 0.000 0.230 132 L C 1.034 177.846 176.870 -0.097 0.000 1.141 132 L CA 0.453 55.252 54.840 -0.068 0.000 0.877 132 L CB -0.092 41.889 42.059 -0.130 0.000 1.009 132 L HN 0.420 nan 8.230 nan 0.000 0.447 133 G N 0.215 108.923 108.800 -0.152 0.000 2.141 133 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.242 133 G HA3 -0.285 3.671 3.960 -0.007 0.000 0.242 133 G C 0.246 174.975 174.900 -0.285 0.000 0.982 133 G CA 0.091 45.102 45.100 -0.148 0.000 0.662 133 G HN 0.531 nan 8.290 nan 0.000 0.527 134 E N -0.963 118.868 120.200 -0.615 0.000 2.230 134 E HA -0.165 4.181 4.350 -0.007 0.000 0.206 134 E C -1.904 174.291 176.600 -0.675 0.000 1.309 134 E CA 0.630 56.315 56.400 -1.192 0.000 0.697 134 E CB -1.172 28.066 29.700 -0.771 0.000 1.146 134 E HN 0.630 nan 8.360 nan 0.000 0.363 135 P HA -0.032 nan 4.420 nan 0.000 0.268 135 P C -0.201 177.146 177.300 0.079 0.000 1.205 135 P CA 0.334 63.430 63.100 -0.006 0.000 0.771 135 P CB 0.407 32.169 31.700 0.104 0.000 0.858 136 W N 3.694 125.064 121.300 0.116 0.000 2.261 136 W HA 0.278 4.934 4.660 -0.007 0.000 0.323 136 W C -1.391 175.205 176.519 0.128 0.000 1.243 136 W CA -1.444 55.980 57.345 0.132 0.000 1.210 136 W CB -0.504 29.008 29.460 0.086 0.000 1.149 136 W HN 0.333 nan 8.180 nan 0.000 0.562 137 P HA -0.019 nan 4.420 nan 0.000 0.269 137 P C 0.102 177.539 177.300 0.228 0.000 1.209 137 P CA 0.190 63.435 63.100 0.242 0.000 0.776 137 P CB 0.939 32.751 31.700 0.186 0.000 0.876 138 E N 0.048 120.356 120.200 0.180 0.000 2.452 138 E HA 0.099 4.445 4.350 -0.007 0.000 0.197 138 E C 0.144 176.816 176.600 0.120 0.000 1.022 138 E CA -0.096 56.386 56.400 0.137 0.000 0.890 138 E CB 0.351 30.119 29.700 0.113 0.000 0.918 138 E HN 0.404 nan 8.360 nan 0.000 0.496 139 T N 0.192 114.833 114.554 0.145 0.000 2.886 139 T HA 0.065 4.411 4.350 -0.007 0.000 0.330 139 T C -0.610 174.200 174.700 0.184 0.000 1.488 139 T CA -0.465 61.722 62.100 0.145 0.000 1.054 139 T CB 1.845 70.789 68.868 0.127 0.000 1.348 139 T HN 0.256 nan 8.240 nan 0.000 0.489 140 E N 1.704 122.005 120.200 0.167 0.000 2.474 140 E HA 0.234 4.580 4.350 -0.007 0.000 0.194 140 E C 0.037 176.795 176.600 0.264 0.000 1.041 140 E CA 0.126 56.619 56.400 0.155 0.000 0.874 140 E CB -0.122 29.633 29.700 0.092 0.000 0.914 140 E HN 0.724 nan 8.360 nan 0.000 0.498 141 H N 0.000 119.106 119.070 0.060 0.000 2.539 141 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 141 H CA 0.000 56.078 56.048 0.050 0.000 1.023 141 H CB 0.000 29.794 29.762 0.054 0.000 1.292 141 H HN 0.000 nan 8.280 nan 0.000 0.496