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 3lme_1_G DATA FIRST_RESID 28 DATA SEQUENCE SLKIIAPTDK TITPSGTWSI GARAGDFVFI GGMHGTDRVT GKMVDGDEAR DATA SEQUENCE IRRMFDNMLA AAEAAGATKA DAVRLTVFVT DVAKYRPVVN KVQKDIWGDG DATA SEQUENCE PYPPRTVLQV PALDQGDIAE IDGTFYAPA 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.625 174.600 0.042 0.000 1.055 28 S CA 0.000 58.219 58.200 0.031 0.000 1.107 28 S CB 0.000 63.213 63.200 0.022 0.000 0.593 29 L N 0.891 122.138 121.223 0.039 0.000 2.499 29 L HA 0.574 4.914 4.340 0.000 0.000 0.281 29 L C -0.015 176.883 176.870 0.046 0.000 1.234 29 L CA 0.427 55.298 54.840 0.051 0.000 0.839 29 L CB -0.034 42.044 42.059 0.031 0.000 1.104 29 L HN 0.654 nan 8.230 nan 0.000 0.500 30 K N 3.370 123.805 120.400 0.058 0.000 2.450 30 K HA 0.478 4.798 4.320 0.000 0.000 0.257 30 K C -0.794 175.840 176.600 0.056 0.000 0.953 30 K CA -0.700 55.615 56.287 0.048 0.000 0.844 30 K CB 0.783 33.309 32.500 0.043 0.000 1.103 30 K HN 0.636 nan 8.250 nan 0.000 0.429 31 I N 5.201 125.799 120.570 0.046 0.000 2.815 31 I HA -0.028 4.142 4.170 0.000 0.000 0.291 31 I C 0.677 176.824 176.117 0.050 0.000 1.209 31 I CA 0.156 61.487 61.300 0.053 0.000 1.431 31 I CB 0.148 38.171 38.000 0.039 0.000 1.351 31 I HN 0.649 nan 8.210 nan 0.000 0.585 32 I N 5.361 125.969 120.570 0.063 0.000 2.452 32 I HA 0.138 4.308 4.170 0.000 0.000 0.287 32 I C 0.811 176.951 176.117 0.038 0.000 1.079 32 I CA -0.080 61.249 61.300 0.050 0.000 1.387 32 I CB 0.634 38.669 38.000 0.058 0.000 1.404 32 I HN 0.640 nan 8.210 nan 0.000 0.522 33 A N 8.709 131.542 122.820 0.022 0.000 2.354 33 A HA 0.556 4.876 4.320 0.000 0.000 0.269 33 A C -2.214 175.376 177.584 0.010 0.000 1.109 33 A CA -1.329 50.714 52.037 0.010 0.000 0.800 33 A CB -0.253 18.748 19.000 0.003 0.000 1.045 33 A HN 0.449 nan 8.150 nan 0.000 0.489 34 P HA 0.257 nan 4.420 nan 0.000 0.267 34 P C -0.170 177.130 177.300 0.000 0.000 1.201 34 P CA 0.466 63.569 63.100 0.004 0.000 0.775 34 P CB 0.585 32.279 31.700 -0.010 0.000 0.854 35 T N 0.192 114.748 114.554 0.003 0.000 2.868 35 T HA 0.144 4.494 4.350 0.000 0.000 0.306 35 T C 0.354 175.054 174.700 -0.000 0.000 1.224 35 T CA -0.395 61.705 62.100 -0.001 0.000 1.012 35 T CB 1.122 69.988 68.868 -0.002 0.000 1.221 35 T HN 0.416 nan 8.240 nan 0.000 0.499 36 D N 0.580 120.978 120.400 -0.003 0.000 2.378 36 D HA -0.060 4.580 4.640 0.000 0.000 0.222 36 D C 0.916 177.216 176.300 -0.001 0.000 0.980 36 D CA 0.858 54.857 54.000 -0.003 0.000 0.907 36 D CB 0.161 40.959 40.800 -0.005 0.000 0.899 36 D HN 0.379 nan 8.370 nan 0.000 0.527 37 K N -1.044 119.355 120.400 -0.002 0.000 2.358 37 K HA 0.175 4.495 4.320 0.000 0.000 0.197 37 K C -0.114 176.490 176.600 0.006 0.000 1.025 37 K CA 0.053 56.339 56.287 -0.001 0.000 1.104 37 K CB 0.937 33.433 32.500 -0.007 0.000 0.855 37 K HN -0.052 nan 8.250 nan 0.000 0.531 38 T N 0.602 115.163 114.554 0.012 0.000 2.907 38 T HA 0.325 4.675 4.350 0.000 0.000 0.292 38 T C -0.496 174.226 174.700 0.037 0.000 1.043 38 T CA -0.744 61.371 62.100 0.025 0.000 1.003 38 T CB 1.343 70.227 68.868 0.026 0.000 1.084 38 T HN -0.167 nan 8.240 nan 0.000 0.483 39 I N 2.464 123.071 120.570 0.062 0.000 2.872 39 I HA 0.071 4.241 4.170 0.000 0.000 0.291 39 I C 1.114 177.282 176.117 0.084 0.000 1.216 39 I CA 0.513 61.867 61.300 0.091 0.000 1.424 39 I CB 0.333 38.427 38.000 0.157 0.000 1.351 39 I HN 0.571 nan 8.210 nan 0.000 0.592 40 T N 7.786 122.376 114.554 0.061 0.000 2.749 40 T HA 0.356 4.706 4.350 0.000 0.000 0.287 40 T C -2.179 172.485 174.700 -0.060 0.000 0.970 40 T CA -1.040 61.059 62.100 -0.002 0.000 0.980 40 T CB 1.039 69.894 68.868 -0.022 0.000 0.924 40 T HN 0.320 nan 8.240 nan 0.000 0.456 41 P HA 0.183 nan 4.420 nan 0.000 0.268 41 P C 0.025 176.951 177.300 -0.624 0.000 1.204 41 P CA -0.218 62.389 63.100 -0.821 0.000 0.768 41 P CB 0.511 31.720 31.700 -0.818 0.000 0.842 42 S N 0.841 116.127 115.700 -0.690 0.000 2.977 42 S HA 0.582 5.052 4.470 0.000 0.000 0.250 42 S C 0.317 174.756 174.600 -0.268 0.000 1.005 42 S CA -0.128 57.891 58.200 -0.301 0.000 1.081 42 S CB -0.204 62.962 63.200 -0.056 0.000 1.018 42 S HN 0.590 nan 8.310 nan 0.000 0.539 43 G N 0.841 109.280 108.800 -0.602 0.000 2.815 43 G HA2 0.495 4.455 3.960 0.000 0.000 0.305 43 G HA3 0.495 4.455 3.960 0.000 0.000 0.305 43 G C -0.431 174.272 174.900 -0.328 0.000 1.277 43 G CA -0.098 44.837 45.100 -0.276 0.000 0.795 43 G HN 0.389 nan 8.290 nan 0.000 0.528 44 T N -0.219 114.343 114.554 0.012 0.000 4.099 44 T HA 0.430 4.780 4.350 0.000 0.000 0.223 44 T C -0.195 174.615 174.700 0.183 0.000 0.968 44 T CA -0.301 61.829 62.100 0.050 0.000 0.966 44 T CB -1.143 67.781 68.868 0.093 0.000 1.328 44 T HN 0.695 nan 8.240 nan 0.000 0.783 45 W N -1.646 119.660 121.300 0.009 0.000 3.066 45 W HA 0.692 5.352 4.660 -0.000 0.000 0.330 45 W C -1.617 174.915 176.519 0.020 0.000 1.253 45 W CA -1.146 56.208 57.345 0.014 0.000 1.187 45 W CB 1.009 30.480 29.460 0.018 0.000 1.434 45 W HN -0.010 nan 8.180 nan 0.000 0.572 46 S N 0.941 116.877 115.700 0.394 0.000 2.568 46 S HA 0.406 4.876 4.470 0.000 0.000 0.302 46 S C 1.350 176.209 174.600 0.432 0.000 1.082 46 S CA -0.734 57.623 58.200 0.262 0.000 1.009 46 S CB 1.317 64.615 63.200 0.162 0.000 1.069 46 S HN 0.493 nan 8.310 nan 0.000 0.500 47 I N 0.860 121.618 120.570 0.314 0.000 2.286 47 I HA 0.293 4.463 4.170 0.000 0.000 0.248 47 I C 0.949 177.198 176.117 0.220 0.000 1.115 47 I CA 0.776 62.259 61.300 0.305 0.000 1.392 47 I CB -0.504 37.624 38.000 0.213 0.000 1.065 47 I HN 0.596 nan 8.210 nan 0.000 0.418 48 G N 0.142 109.052 108.800 0.184 0.000 2.340 48 G HA2 0.661 4.621 3.960 0.000 0.000 0.299 48 G HA3 0.661 4.621 3.960 0.000 0.000 0.299 48 G C -2.146 172.851 174.900 0.161 0.000 1.291 48 G CA -0.213 44.998 45.100 0.184 0.000 0.841 48 G HN 0.527 nan 8.290 nan 0.000 0.500 49 A N -0.329 122.613 122.820 0.203 0.000 2.422 49 A HA 0.863 5.183 4.320 0.000 0.000 0.302 49 A C -0.404 177.330 177.584 0.249 0.000 1.041 49 A CA -0.575 51.570 52.037 0.180 0.000 0.708 49 A CB 1.839 20.914 19.000 0.126 0.000 1.257 49 A HN 1.038 nan 8.150 nan 0.000 0.414 50 R N 1.611 122.220 120.500 0.182 0.000 2.265 50 R HA 0.669 5.009 4.340 0.000 0.000 0.319 50 R C -0.536 175.894 176.300 0.215 0.000 1.006 50 R CA 0.204 56.426 56.100 0.203 0.000 0.880 50 R CB 1.069 31.441 30.300 0.119 0.000 1.077 50 R HN 1.040 nan 8.270 nan 0.000 0.454 51 A N 4.222 127.233 122.820 0.318 0.000 2.545 51 A HA 0.591 4.911 4.320 0.000 0.000 0.300 51 A C 0.544 178.322 177.584 0.324 0.000 1.252 51 A CA -0.058 52.147 52.037 0.280 0.000 0.753 51 A CB 0.755 19.923 19.000 0.280 0.000 1.144 51 A HN 1.111 nan 8.150 nan 0.000 0.457 52 G N 2.238 111.168 108.800 0.217 0.000 2.596 52 G HA2 -0.340 3.620 3.960 0.000 0.000 0.304 52 G HA3 -0.340 3.620 3.960 0.000 0.000 0.304 52 G C 0.509 175.521 174.900 0.187 0.000 1.189 52 G CA 0.856 46.079 45.100 0.205 0.000 0.986 52 G HN 0.593 nan 8.290 nan 0.000 0.548 53 D N 0.682 121.219 120.400 0.228 0.000 2.355 53 D HA 0.268 4.908 4.640 0.000 0.000 0.218 53 D C 0.871 177.102 176.300 -0.114 0.000 1.004 53 D CA 0.488 54.483 54.000 -0.008 0.000 0.880 53 D CB 0.032 40.787 40.800 -0.074 0.000 0.911 53 D HN 0.196 nan 8.370 nan 0.000 0.528 54 F N -0.034 120.035 119.950 0.198 0.000 2.440 54 F HA 0.418 4.945 4.527 0.000 0.000 0.328 54 F C 0.377 176.263 175.800 0.143 0.000 1.070 54 F CA -0.906 57.189 58.000 0.157 0.000 1.011 54 F CB 1.660 40.735 39.000 0.126 0.000 1.226 54 F HN -0.428 nan 8.300 nan 0.000 0.491 55 V N 2.768 122.806 119.914 0.206 0.000 2.525 55 V HA 0.375 4.495 4.120 0.000 0.000 0.299 55 V C -1.018 175.173 176.094 0.161 0.000 1.034 55 V CA -0.973 61.466 62.300 0.231 0.000 0.863 55 V CB 1.582 33.474 31.823 0.116 0.000 0.999 55 V HN 0.482 nan 8.190 nan 0.000 0.423 56 F N 5.186 125.287 119.950 0.253 0.000 2.444 56 F HA 0.630 5.157 4.527 0.000 0.000 0.342 56 F C -0.004 175.917 175.800 0.201 0.000 1.121 56 F CA -0.820 57.324 58.000 0.239 0.000 0.997 56 F CB 1.563 40.663 39.000 0.167 0.000 1.130 56 F HN 0.177 nan 8.300 nan 0.000 0.454 57 I N 2.506 123.298 120.570 0.371 0.000 2.412 57 I HA 0.373 4.543 4.170 0.000 0.000 0.296 57 I C 0.733 176.982 176.117 0.221 0.000 0.987 57 I CA -0.647 60.813 61.300 0.267 0.000 1.180 57 I CB 1.068 39.224 38.000 0.260 0.000 1.340 57 I HN 0.631 nan 8.210 nan 0.000 0.455 58 G N 3.377 112.279 108.800 0.169 0.000 2.634 58 G HA2 0.389 4.349 3.960 0.000 0.000 0.255 58 G HA3 0.389 4.349 3.960 0.000 0.000 0.255 58 G C 0.435 175.353 174.900 0.030 0.000 1.205 58 G CA -0.445 44.709 45.100 0.090 0.000 0.884 58 G HN 0.843 nan 8.290 nan 0.000 0.549 59 G N -0.066 108.703 108.800 -0.052 0.000 2.109 59 G HA2 0.328 4.288 3.960 0.000 0.000 0.249 59 G HA3 0.328 4.288 3.960 0.000 0.000 0.249 59 G C 0.120 174.990 174.900 -0.051 0.000 1.126 59 G CA -0.038 45.023 45.100 -0.064 0.000 0.923 59 G HN 0.314 nan 8.290 nan 0.000 0.439 60 M N 2.101 121.715 119.600 0.022 0.000 2.528 60 M HA 0.413 4.893 4.480 0.000 0.000 0.321 60 M C 0.097 176.478 176.300 0.135 0.000 1.153 60 M CA -0.691 54.651 55.300 0.070 0.000 0.951 60 M CB 2.037 34.657 32.600 0.034 0.000 1.705 60 M HN 0.910 nan 8.290 nan 0.000 0.451 61 H N -1.863 117.172 119.070 -0.059 0.000 2.931 61 H HA 0.737 5.293 4.556 0.000 0.000 0.331 61 H C 0.353 175.668 175.328 -0.023 0.000 1.273 61 H CA -1.277 54.741 56.048 -0.050 0.000 1.171 61 H CB 1.021 30.750 29.762 -0.055 0.000 1.898 61 H HN 0.741 nan 8.280 nan 0.000 0.562 62 G N 1.300 110.069 108.800 -0.051 0.000 3.316 62 G HA2 0.287 4.247 3.960 0.000 0.000 0.255 62 G HA3 0.287 4.247 3.960 0.000 0.000 0.255 62 G C -0.060 174.756 174.900 -0.141 0.000 0.880 62 G CA 0.105 45.161 45.100 -0.074 0.000 1.956 62 G HN 0.830 nan 8.290 nan 0.000 0.634 63 T N -1.906 112.489 114.554 -0.266 0.000 2.912 63 T HA 0.437 4.787 4.350 0.000 0.000 0.280 63 T C -0.579 174.058 174.700 -0.105 0.000 0.989 63 T CA -0.911 61.055 62.100 -0.222 0.000 0.995 63 T CB 2.451 71.118 68.868 -0.335 0.000 1.077 63 T HN 0.078 nan 8.240 nan 0.000 0.531 64 D N -0.135 120.229 120.400 -0.060 0.000 2.280 64 D HA 0.236 4.876 4.640 0.000 0.000 0.243 64 D C 1.366 177.656 176.300 -0.016 0.000 1.129 64 D CA -0.586 53.398 54.000 -0.028 0.000 0.848 64 D CB 0.989 41.781 40.800 -0.014 0.000 1.107 64 D HN 0.539 nan 8.370 nan 0.000 0.471 65 R N 2.157 122.653 120.500 -0.007 0.000 2.227 65 R HA -0.216 4.124 4.340 0.000 0.000 0.246 65 R C 1.849 178.154 176.300 0.008 0.000 1.119 65 R CA 1.904 58.008 56.100 0.006 0.000 0.930 65 R CB -0.654 29.649 30.300 0.006 0.000 0.912 65 R HN 0.397 nan 8.270 nan 0.000 0.435 66 V N -0.591 119.326 119.914 0.004 0.000 2.358 66 V HA -0.191 3.929 4.120 0.000 0.000 0.246 66 V C 2.181 178.279 176.094 0.006 0.000 1.047 66 V CA 2.191 64.493 62.300 0.004 0.000 1.035 66 V CB -0.276 31.549 31.823 0.002 0.000 0.658 66 V HN 0.449 nan 8.190 nan 0.000 0.452 67 T N -1.709 112.849 114.554 0.006 0.000 3.021 67 T HA 0.288 4.638 4.350 0.000 0.000 0.245 67 T C 1.436 176.145 174.700 0.016 0.000 1.028 67 T CA 1.146 63.252 62.100 0.009 0.000 1.139 67 T CB 0.464 69.336 68.868 0.007 0.000 0.884 67 T HN 0.718 nan 8.240 nan 0.000 0.457 68 G N 1.723 110.530 108.800 0.012 0.000 2.176 68 G HA2 -0.194 3.766 3.960 0.000 0.000 0.253 68 G HA3 -0.194 3.766 3.960 0.000 0.000 0.253 68 G C 0.094 175.001 174.900 0.012 0.000 0.979 68 G CA -0.099 45.013 45.100 0.020 0.000 0.641 68 G HN 0.346 nan 8.290 nan 0.000 0.530 69 K N 0.380 120.783 120.400 0.005 0.000 2.144 69 K HA 0.556 4.876 4.320 0.000 0.000 0.270 69 K C 0.998 177.591 176.600 -0.011 0.000 1.005 69 K CA -0.569 55.723 56.287 0.008 0.000 0.932 69 K CB 0.825 33.333 32.500 0.013 0.000 1.021 69 K HN 0.321 nan 8.250 nan 0.000 0.462 70 M N 1.732 121.332 119.600 0.001 0.000 2.238 70 M HA 0.057 4.537 4.480 0.000 0.000 0.347 70 M C 0.326 176.625 176.300 -0.002 0.000 1.173 70 M CA -0.268 55.028 55.300 -0.007 0.000 1.147 70 M CB 0.759 33.377 32.600 0.029 0.000 1.547 70 M HN 0.148 nan 8.290 nan 0.000 0.455 71 V N 2.827 122.735 119.914 -0.009 0.000 2.881 71 V HA 0.052 4.172 4.120 0.000 0.000 0.303 71 V C -0.117 175.983 176.094 0.010 0.000 1.070 71 V CA -0.202 62.099 62.300 0.001 0.000 1.074 71 V CB 1.473 33.295 31.823 -0.001 0.000 1.012 71 V HN 0.723 nan 8.190 nan 0.000 0.482 72 D N 2.116 122.524 120.400 0.014 0.000 2.264 72 D HA 0.578 5.218 4.640 0.000 0.000 0.249 72 D C 0.331 176.646 176.300 0.024 0.000 1.070 72 D CA 1.209 55.221 54.000 0.020 0.000 0.912 72 D CB 1.306 42.118 40.800 0.020 0.000 1.193 72 D HN 1.033 nan 8.370 nan 0.000 0.427 73 G N 2.003 110.822 108.800 0.030 0.000 3.209 73 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 73 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 73 G C 0.383 175.308 174.900 0.042 0.000 1.065 73 G CA -0.601 44.523 45.100 0.039 0.000 0.812 73 G HN 0.337 nan 8.290 nan 0.000 0.573 74 D N 0.604 121.043 120.400 0.065 0.000 2.242 74 D HA -0.153 4.487 4.640 0.000 0.000 0.193 74 D C 2.081 178.417 176.300 0.061 0.000 1.005 74 D CA 1.799 55.848 54.000 0.080 0.000 0.856 74 D CB -0.181 40.724 40.800 0.175 0.000 1.001 74 D HN 0.810 nan 8.370 nan 0.000 0.452 75 E N 0.184 120.430 120.200 0.078 0.000 2.097 75 E HA -0.229 4.121 4.350 0.000 0.000 0.196 75 E C 1.934 178.572 176.600 0.062 0.000 1.000 75 E CA 1.430 57.873 56.400 0.072 0.000 0.804 75 E CB -0.144 29.594 29.700 0.063 0.000 0.740 75 E HN 0.235 nan 8.360 nan 0.000 0.454 76 A N 0.897 123.746 122.820 0.049 0.000 1.972 76 A HA -0.165 4.155 4.320 0.000 0.000 0.219 76 A C 2.186 179.795 177.584 0.043 0.000 1.169 76 A CA 1.478 53.541 52.037 0.042 0.000 0.635 76 A CB -0.459 18.560 19.000 0.031 0.000 0.810 76 A HN 0.210 nan 8.150 nan 0.000 0.446 77 R N -0.722 119.798 120.500 0.032 0.000 2.093 77 R HA 0.094 4.434 4.340 0.000 0.000 0.224 77 R C 1.792 178.116 176.300 0.041 0.000 1.101 77 R CA 1.095 57.207 56.100 0.019 0.000 0.979 77 R CB -0.240 30.055 30.300 -0.008 0.000 0.877 77 R HN 0.549 nan 8.270 nan 0.000 0.441 78 I N 0.140 120.747 120.570 0.063 0.000 2.353 78 I HA -0.178 3.992 4.170 0.000 0.000 0.248 78 I C 2.410 178.684 176.117 0.262 0.000 1.119 78 I CA 0.634 62.018 61.300 0.140 0.000 1.417 78 I CB -0.088 38.001 38.000 0.148 0.000 1.078 78 I HN 0.052 nan 8.210 nan 0.000 0.421 79 R N 1.336 121.946 120.500 0.184 0.000 2.096 79 R HA -0.193 4.147 4.340 0.000 0.000 0.235 79 R C 2.212 178.621 176.300 0.183 0.000 1.127 79 R CA 1.601 57.812 56.100 0.185 0.000 0.968 79 R CB -0.448 29.906 30.300 0.090 0.000 0.861 79 R HN 0.065 nan 8.270 nan 0.000 0.440 80 R N 0.135 120.703 120.500 0.113 0.000 2.066 80 R HA -0.007 4.333 4.340 0.000 0.000 0.232 80 R C 2.274 178.618 176.300 0.073 0.000 1.131 80 R CA 2.061 58.204 56.100 0.072 0.000 0.955 80 R CB -0.683 29.633 30.300 0.027 0.000 0.851 80 R HN 0.403 nan 8.270 nan 0.000 0.432 81 M N -0.702 118.935 119.600 0.061 0.000 2.113 81 M HA -0.278 4.202 4.480 0.000 0.000 0.255 81 M C 1.606 177.904 176.300 -0.003 0.000 1.073 81 M CA 2.139 57.441 55.300 0.002 0.000 1.091 81 M CB -0.309 32.266 32.600 -0.042 0.000 1.309 81 M HN 0.191 nan 8.290 nan 0.000 0.407 82 F N 0.804 120.805 119.950 0.084 0.000 2.075 82 F HA -0.266 4.261 4.527 0.000 0.000 0.297 82 F C 2.173 178.018 175.800 0.074 0.000 1.113 82 F CA 1.857 59.925 58.000 0.113 0.000 1.218 82 F CB -0.779 38.300 39.000 0.132 0.000 0.984 82 F HN 0.250 nan 8.300 nan 0.000 0.472 83 D N -0.046 120.488 120.400 0.224 0.000 2.133 83 D HA -0.191 4.449 4.640 0.000 0.000 0.195 83 D C 1.819 178.164 176.300 0.077 0.000 0.997 83 D CA 1.423 55.491 54.000 0.113 0.000 0.840 83 D CB -0.749 40.094 40.800 0.071 0.000 0.947 83 D HN 0.395 nan 8.370 nan 0.000 0.452 84 N N -0.103 118.636 118.700 0.064 0.000 2.084 84 N HA -0.117 4.623 4.740 0.000 0.000 0.190 84 N C 1.923 177.465 175.510 0.054 0.000 1.030 84 N CA 0.722 53.797 53.050 0.042 0.000 0.849 84 N CB -0.101 38.397 38.487 0.019 0.000 1.012 84 N HN 0.097 nan 8.380 nan 0.000 0.423 85 M N 0.864 120.507 119.600 0.072 0.000 2.080 85 M HA -0.175 4.305 4.480 0.000 0.000 0.260 85 M C 1.608 177.967 176.300 0.097 0.000 1.068 85 M CA 1.627 56.991 55.300 0.106 0.000 1.109 85 M CB -0.048 32.630 32.600 0.129 0.000 1.342 85 M HN 0.164 nan 8.290 nan 0.000 0.405 86 L N -0.242 121.049 121.223 0.113 0.000 2.313 86 L HA -0.036 4.304 4.340 0.000 0.000 0.214 86 L C 2.661 179.515 176.870 -0.027 0.000 1.119 86 L CA 0.633 55.504 54.840 0.052 0.000 0.809 86 L CB -0.738 41.372 42.059 0.084 0.000 0.933 86 L HN 0.374 nan 8.230 nan 0.000 0.449 87 A N 0.153 122.971 122.820 -0.003 0.000 1.898 87 A HA -0.086 4.234 4.320 0.000 0.000 0.216 87 A C 2.517 180.081 177.584 -0.034 0.000 1.181 87 A CA 1.520 53.547 52.037 -0.017 0.000 0.620 87 A CB -0.538 18.464 19.000 0.003 0.000 0.819 87 A HN 0.353 nan 8.150 nan 0.000 0.442 88 A N -0.301 122.505 122.820 -0.024 0.000 1.968 88 A HA 0.272 4.592 4.320 0.000 0.000 0.217 88 A C 2.412 179.936 177.584 -0.099 0.000 1.169 88 A CA 1.722 53.745 52.037 -0.024 0.000 0.638 88 A CB -0.759 18.258 19.000 0.028 0.000 0.812 88 A HN 0.926 nan 8.150 nan 0.000 0.446 89 A N -0.704 121.983 122.820 -0.223 0.000 1.929 89 A HA -0.103 4.217 4.320 0.000 0.000 0.216 89 A C 2.022 179.440 177.584 -0.278 0.000 1.176 89 A CA 1.490 53.260 52.037 -0.445 0.000 0.628 89 A CB -0.402 17.977 19.000 -1.035 0.000 0.816 89 A HN 0.456 nan 8.150 nan 0.000 0.444 90 E N 0.232 120.321 120.200 -0.186 0.000 2.110 90 E HA -0.161 4.189 4.350 0.000 0.000 0.193 90 E C 2.129 178.679 176.600 -0.084 0.000 0.988 90 E CA 1.109 57.439 56.400 -0.117 0.000 0.804 90 E CB -0.230 29.421 29.700 -0.081 0.000 0.745 90 E HN 0.511 nan 8.360 nan 0.000 0.458 91 A N 0.421 123.199 122.820 -0.070 0.000 2.121 91 A HA 0.003 4.323 4.320 0.000 0.000 0.218 91 A C 2.041 179.602 177.584 -0.039 0.000 1.154 91 A CA 1.530 53.542 52.037 -0.041 0.000 0.679 91 A CB -0.143 18.843 19.000 -0.023 0.000 0.795 91 A HN 0.248 nan 8.150 nan 0.000 0.458 92 A N -2.372 120.413 122.820 -0.059 0.000 2.390 92 A HA 0.472 4.792 4.320 0.000 0.000 0.232 92 A C 1.529 179.078 177.584 -0.059 0.000 1.233 92 A CA 0.982 52.993 52.037 -0.043 0.000 0.907 92 A CB -0.405 18.576 19.000 -0.032 0.000 0.967 92 A HN 1.762 nan 8.150 nan 0.000 0.512 93 G N -1.739 107.014 108.800 -0.077 0.000 2.141 93 G HA2 0.159 4.119 3.960 0.000 0.000 0.231 93 G HA3 0.159 4.119 3.960 0.000 0.000 0.231 93 G C 0.291 175.136 174.900 -0.092 0.000 0.984 93 G CA 0.173 45.229 45.100 -0.074 0.000 0.660 93 G HN 1.576 nan 8.290 nan 0.000 0.525 94 A N 0.068 122.806 122.820 -0.137 0.000 2.312 94 A HA 0.947 5.267 4.320 0.000 0.000 0.328 94 A C 0.572 178.080 177.584 -0.127 0.000 1.158 94 A CA 0.730 52.685 52.037 -0.138 0.000 0.821 94 A CB 1.084 19.934 19.000 -0.250 0.000 1.170 94 A HN 1.650 nan 8.150 nan 0.000 0.490 95 T N -1.217 113.335 114.554 -0.004 0.000 2.938 95 T HA 0.380 4.730 4.350 0.000 0.000 0.285 95 T C 1.049 175.858 174.700 0.182 0.000 1.028 95 T CA -0.187 61.930 62.100 0.028 0.000 1.005 95 T CB 1.207 70.084 68.868 0.015 0.000 1.157 95 T HN 0.740 nan 8.240 nan 0.000 0.550 96 K N 0.095 120.570 120.400 0.125 0.000 2.280 96 K HA -0.047 4.273 4.320 0.000 0.000 0.202 96 K C 1.969 178.796 176.600 0.377 0.000 1.047 96 K CA 1.394 57.807 56.287 0.211 0.000 0.942 96 K CB -0.748 31.588 32.500 -0.274 0.000 0.739 96 K HN 0.623 nan 8.250 nan 0.000 0.457 97 A N 1.459 124.419 122.820 0.232 0.000 2.119 97 A HA -0.059 4.261 4.320 0.000 0.000 0.217 97 A C 0.930 178.652 177.584 0.231 0.000 1.153 97 A CA 1.134 53.313 52.037 0.238 0.000 0.692 97 A CB -0.055 19.018 19.000 0.121 0.000 0.799 97 A HN 0.349 nan 8.150 nan 0.000 0.458 98 D N 0.278 120.843 120.400 0.275 0.000 2.328 98 D HA 0.272 4.912 4.640 0.000 0.000 0.221 98 D C 0.577 177.031 176.300 0.256 0.000 1.072 98 D CA 0.532 54.689 54.000 0.262 0.000 0.850 98 D CB 0.054 41.009 40.800 0.258 0.000 0.922 98 D HN 0.381 nan 8.370 nan 0.000 0.516 99 A N 0.892 123.808 122.820 0.160 0.000 2.404 99 A HA 0.277 4.597 4.320 0.000 0.000 0.273 99 A C 1.451 178.949 177.584 -0.143 0.000 1.144 99 A CA -0.341 51.551 52.037 -0.241 0.000 0.806 99 A CB 0.466 19.335 19.000 -0.219 0.000 1.080 99 A HN 0.103 nan 8.150 nan 0.000 0.509 100 V N 0.617 120.428 119.914 -0.172 0.000 3.471 100 V HA 0.406 4.527 4.120 0.000 0.000 0.258 100 V C 0.597 176.619 176.094 -0.119 0.000 1.192 100 V CA 0.944 63.194 62.300 -0.082 0.000 1.116 100 V CB -0.790 31.043 31.823 0.018 0.000 0.792 100 V HN 0.899 nan 8.190 nan 0.000 0.459 101 R N 0.182 120.566 120.500 -0.193 0.000 2.563 101 R HA 0.588 4.928 4.340 0.000 0.000 0.262 101 R C -2.283 173.905 176.300 -0.188 0.000 1.128 101 R CA -0.699 55.307 56.100 -0.158 0.000 0.969 101 R CB 1.536 31.776 30.300 -0.100 0.000 1.251 101 R HN 0.343 nan 8.270 nan 0.000 0.442 102 L N 3.395 124.520 121.223 -0.163 0.000 2.356 102 L HA 0.564 4.904 4.340 0.000 0.000 0.277 102 L C -0.648 176.122 176.870 -0.166 0.000 0.996 102 L CA -0.886 53.868 54.840 -0.144 0.000 0.822 102 L CB 2.484 44.482 42.059 -0.102 0.000 1.256 102 L HN 0.676 nan 8.230 nan 0.000 0.413 103 T N 2.256 116.693 114.554 -0.196 0.000 2.792 103 T HA 0.588 4.938 4.350 0.000 0.000 0.280 103 T C -0.317 174.063 174.700 -0.532 0.000 0.990 103 T CA -0.524 61.357 62.100 -0.365 0.000 0.960 103 T CB 2.036 70.708 68.868 -0.327 0.000 0.939 103 T HN 0.185 nan 8.240 nan 0.000 0.439 104 V N 3.993 123.538 119.914 -0.615 0.000 2.487 104 V HA 0.554 4.674 4.120 0.000 0.000 0.298 104 V C -1.037 174.720 176.094 -0.563 0.000 1.028 104 V CA -0.973 61.058 62.300 -0.449 0.000 0.860 104 V CB 1.019 32.724 31.823 -0.198 0.000 0.991 104 V HN 0.802 nan 8.190 nan 0.000 0.427 105 F N 4.372 124.299 119.950 -0.037 0.000 2.436 105 F HA 0.780 5.307 4.527 0.000 0.000 0.340 105 F C 0.244 176.034 175.800 -0.016 0.000 1.113 105 F CA -0.815 57.170 58.000 -0.025 0.000 1.022 105 F CB 1.928 40.904 39.000 -0.041 0.000 1.128 105 F HN 0.414 nan 8.300 nan 0.000 0.466 106 V N -0.603 119.414 119.914 0.172 0.000 3.074 106 V HA 0.556 4.676 4.120 0.000 0.000 0.314 106 V C 0.062 176.256 176.094 0.166 0.000 1.117 106 V CA -0.617 61.770 62.300 0.145 0.000 1.014 106 V CB 1.520 33.453 31.823 0.183 0.000 1.057 106 V HN 0.709 nan 8.190 nan 0.000 0.438 107 T N 0.374 115.051 114.554 0.204 0.000 3.057 107 T HA 0.172 4.522 4.350 0.000 0.000 0.254 107 T C -0.036 174.782 174.700 0.197 0.000 1.094 107 T CA 1.453 63.663 62.100 0.184 0.000 1.088 107 T CB -0.306 68.665 68.868 0.170 0.000 0.934 107 T HN 0.944 nan 8.240 nan 0.000 0.497 108 D N 0.412 120.970 120.400 0.264 0.000 2.351 108 D HA 0.152 4.792 4.640 0.000 0.000 0.235 108 D C 0.827 177.157 176.300 0.051 0.000 1.331 108 D CA -0.293 53.755 54.000 0.081 0.000 0.959 108 D CB 0.712 41.468 40.800 -0.073 0.000 1.432 108 D HN -0.126 nan 8.370 nan 0.000 0.544 109 V N 3.429 123.378 119.914 0.057 0.000 2.332 109 V HA -0.223 3.897 4.120 0.000 0.000 0.248 109 V C 2.298 178.388 176.094 -0.006 0.000 1.055 109 V CA 2.776 65.105 62.300 0.049 0.000 1.038 109 V CB -0.337 31.506 31.823 0.033 0.000 0.651 109 V HN 0.667 nan 8.190 nan 0.000 0.450 110 A N -1.145 121.646 122.820 -0.047 0.000 1.969 110 A HA -0.236 4.084 4.320 0.000 0.000 0.218 110 A C 2.307 179.822 177.584 -0.116 0.000 1.169 110 A CA 2.081 54.079 52.037 -0.066 0.000 0.635 110 A CB -0.424 18.539 19.000 -0.061 0.000 0.810 110 A HN 0.581 nan 8.150 nan 0.000 0.445 111 K N -1.918 118.340 120.400 -0.236 0.000 2.044 111 K HA -0.066 4.254 4.320 0.000 0.000 0.204 111 K C 1.468 177.869 176.600 -0.331 0.000 1.049 111 K CA 1.347 57.391 56.287 -0.406 0.000 0.945 111 K CB -0.163 31.861 32.500 -0.793 0.000 0.724 111 K HN 0.500 nan 8.250 nan 0.000 0.440 112 Y N 0.045 120.358 120.300 0.022 0.000 2.509 112 Y HA 0.206 4.756 4.550 0.000 0.000 0.270 112 Y C 2.106 178.023 175.900 0.029 0.000 1.103 112 Y CA -0.008 58.111 58.100 0.031 0.000 1.278 112 Y CB -0.107 38.378 38.460 0.041 0.000 1.087 112 Y HN -0.009 nan 8.280 nan 0.000 0.542 113 R N 0.608 121.190 120.500 0.136 0.000 2.091 113 R HA -0.155 4.185 4.340 0.000 0.000 0.238 113 R C -0.844 175.488 176.300 0.054 0.000 1.136 113 R CA 1.813 57.960 56.100 0.077 0.000 0.959 113 R CB -1.152 29.166 30.300 0.030 0.000 0.856 113 R HN 0.217 nan 8.270 nan 0.000 0.437 114 P HA -0.113 nan 4.420 nan 0.000 0.218 114 P C 1.197 178.527 177.300 0.049 0.000 1.148 114 P CA 1.017 64.133 63.100 0.026 0.000 0.822 114 P CB 0.093 31.802 31.700 0.014 0.000 0.784 115 V N -0.718 119.255 119.914 0.098 0.000 2.323 115 V HA -0.170 3.950 4.120 0.000 0.000 0.244 115 V C 2.472 178.631 176.094 0.108 0.000 1.041 115 V CA 1.490 63.861 62.300 0.118 0.000 1.025 115 V CB -1.258 30.683 31.823 0.195 0.000 0.656 115 V HN -0.054 nan 8.190 nan 0.000 0.451 116 V N 1.009 121.005 119.914 0.137 0.000 2.250 116 V HA -0.328 3.792 4.120 0.000 0.000 0.250 116 V C 2.418 178.542 176.094 0.050 0.000 1.060 116 V CA 2.448 64.838 62.300 0.151 0.000 1.030 116 V CB -0.988 30.937 31.823 0.170 0.000 0.643 116 V HN 0.567 nan 8.190 nan 0.000 0.445 117 N N 0.389 119.098 118.700 0.014 0.000 2.061 117 N HA -0.233 4.507 4.740 0.000 0.000 0.193 117 N C 1.836 177.323 175.510 -0.038 0.000 1.030 117 N CA 2.034 55.056 53.050 -0.045 0.000 0.856 117 N CB -0.486 37.971 38.487 -0.051 0.000 1.023 117 N HN 0.597 nan 8.380 nan 0.000 0.424 118 K N 1.070 121.467 120.400 -0.005 0.000 2.057 118 K HA -0.020 4.300 4.320 0.000 0.000 0.207 118 K C 1.764 178.360 176.600 -0.007 0.000 1.049 118 K CA 0.906 57.195 56.287 0.004 0.000 0.931 118 K CB -0.348 32.163 32.500 0.020 0.000 0.714 118 K HN -0.063 nan 8.250 nan 0.000 0.440 119 V N 1.559 121.460 119.914 -0.022 0.000 2.343 119 V HA -0.243 3.877 4.120 0.000 0.000 0.247 119 V C 2.435 178.435 176.094 -0.157 0.000 1.051 119 V CA 1.991 64.241 62.300 -0.083 0.000 1.036 119 V CB -0.537 31.245 31.823 -0.069 0.000 0.654 119 V HN 0.451 nan 8.190 nan 0.000 0.451 120 Q N -0.345 119.365 119.800 -0.149 0.000 2.084 120 Q HA -0.278 4.062 4.340 0.000 0.000 0.202 120 Q C 2.341 178.481 176.000 0.233 0.000 0.978 120 Q CA 1.567 57.401 55.803 0.052 0.000 0.844 120 Q CB -0.225 28.478 28.738 -0.060 0.000 0.898 120 Q HN 0.486 nan 8.270 nan 0.000 0.426 121 K N 0.916 121.384 120.400 0.114 0.000 2.044 121 K HA -0.181 4.139 4.320 0.000 0.000 0.210 121 K C 1.593 178.258 176.600 0.108 0.000 1.049 121 K CA 1.747 58.123 56.287 0.149 0.000 0.927 121 K CB -0.044 32.501 32.500 0.074 0.000 0.713 121 K HN 0.157 nan 8.250 nan 0.000 0.443 122 D N 0.001 120.426 120.400 0.041 0.000 2.123 122 D HA -0.158 4.482 4.640 0.000 0.000 0.196 122 D C 1.870 178.153 176.300 -0.027 0.000 0.992 122 D CA 1.240 55.241 54.000 0.002 0.000 0.833 122 D CB -0.075 40.712 40.800 -0.022 0.000 0.954 122 D HN 0.268 nan 8.370 nan 0.000 0.455 123 I N -0.862 119.677 120.570 -0.051 0.000 2.206 123 I HA -0.128 4.042 4.170 0.000 0.000 0.239 123 I C 2.094 178.077 176.117 -0.224 0.000 1.078 123 I CA 0.682 61.846 61.300 -0.228 0.000 1.367 123 I CB -0.118 37.589 38.000 -0.489 0.000 1.078 123 I HN 0.064 nan 8.210 nan 0.000 0.413 124 W N 1.611 122.918 121.300 0.011 0.000 3.197 124 W HA 0.219 4.879 4.660 0.000 0.000 0.274 124 W C 1.489 177.984 176.519 -0.039 0.000 1.297 124 W CA 0.961 58.311 57.345 0.009 0.000 1.662 124 W CB -0.351 29.168 29.460 0.098 0.000 1.106 124 W HN 0.348 nan 8.180 nan 0.000 0.663 125 G N 2.580 111.494 108.800 0.191 0.000 2.550 125 G HA2 -0.426 3.534 3.960 0.000 0.000 0.277 125 G HA3 -0.426 3.534 3.960 0.000 0.000 0.277 125 G C 0.480 175.468 174.900 0.146 0.000 1.190 125 G CA 0.941 46.108 45.100 0.111 0.000 0.971 125 G HN 0.231 nan 8.290 nan 0.000 0.559 126 D N 1.553 121.979 120.400 0.043 0.000 2.349 126 D HA 0.471 5.111 4.640 0.000 0.000 0.224 126 D C 1.262 177.430 176.300 -0.220 0.000 1.029 126 D CA 1.546 55.575 54.000 0.049 0.000 0.879 126 D CB -0.055 40.770 40.800 0.042 0.000 0.906 126 D HN 2.187 nan 8.370 nan 0.000 0.528 127 G N 0.235 108.687 108.800 -0.579 0.000 2.384 127 G HA2 0.035 3.995 3.960 0.000 0.000 0.668 127 G HA3 0.035 3.995 3.960 0.000 0.000 0.668 127 G C -2.588 172.096 174.900 -0.361 0.000 1.280 127 G CA -0.615 43.906 45.100 -0.965 0.000 0.992 127 G HN 0.215 nan 8.290 nan 0.000 0.512 128 P HA 0.510 nan 4.420 nan 0.000 0.271 128 P C -1.199 175.853 177.300 -0.414 0.000 1.233 128 P CA 0.105 63.017 63.100 -0.314 0.000 0.789 128 P CB 0.287 31.924 31.700 -0.105 0.000 0.951 129 Y N -0.548 119.673 120.300 -0.133 0.000 2.468 129 Y HA 0.443 4.993 4.550 -0.000 0.000 0.342 129 Y C -1.688 173.997 175.900 -0.358 0.000 1.021 129 Y CA -2.415 55.462 58.100 -0.372 0.000 1.079 129 Y CB 0.193 38.455 38.460 -0.331 0.000 1.226 129 Y HN 0.282 nan 8.280 nan 0.000 0.460 130 P HA 0.241 nan 4.420 nan 0.000 0.274 130 P C -2.628 174.559 177.300 -0.189 0.000 1.231 130 P CA -1.309 61.645 63.100 -0.243 0.000 0.790 130 P CB 0.019 31.530 31.700 -0.315 0.000 0.951 131 P HA 0.198 nan 4.420 nan 0.000 0.269 131 P C -0.244 176.971 177.300 -0.143 0.000 1.209 131 P CA 0.077 63.106 63.100 -0.117 0.000 0.776 131 P CB 0.477 32.124 31.700 -0.088 0.000 0.876 132 R N -0.231 120.188 120.500 -0.135 0.000 2.781 132 R HA 0.851 5.191 4.340 0.000 0.000 0.269 132 R C -1.573 174.648 176.300 -0.130 0.000 1.025 132 R CA -0.823 55.191 56.100 -0.143 0.000 0.914 132 R CB 1.458 31.666 30.300 -0.154 0.000 1.236 132 R HN 0.408 nan 8.270 nan 0.000 0.465 133 T N -0.033 114.429 114.554 -0.153 0.000 2.993 133 T HA 0.503 4.853 4.350 0.000 0.000 0.312 133 T C -1.675 172.901 174.700 -0.206 0.000 1.115 133 T CA -0.574 61.434 62.100 -0.153 0.000 1.027 133 T CB 1.803 70.593 68.868 -0.131 0.000 1.116 133 T HN 0.371 nan 8.240 nan 0.000 0.464 134 V N 5.769 125.589 119.914 -0.157 0.000 2.443 134 V HA 0.572 4.692 4.120 0.000 0.000 0.293 134 V C -0.510 175.524 176.094 -0.100 0.000 1.021 134 V CA -0.685 61.528 62.300 -0.145 0.000 0.848 134 V CB 1.240 33.020 31.823 -0.072 0.000 0.998 134 V HN 0.835 nan 8.190 nan 0.000 0.424 135 L N 3.669 124.827 121.223 -0.108 0.000 2.362 135 L HA 0.613 4.953 4.340 0.000 0.000 0.271 135 L C -0.137 176.784 176.870 0.084 0.000 1.002 135 L CA -0.596 54.247 54.840 0.006 0.000 0.818 135 L CB 2.233 44.335 42.059 0.071 0.000 1.298 135 L HN 0.589 nan 8.230 nan 0.000 0.420 136 Q N 1.242 121.092 119.800 0.083 0.000 2.299 136 Q HA 0.591 4.931 4.340 0.000 0.000 0.246 136 Q C -1.431 174.637 176.000 0.114 0.000 0.935 136 Q CA -0.254 55.607 55.803 0.098 0.000 0.887 136 Q CB 1.902 30.680 28.738 0.066 0.000 1.223 136 Q HN 0.477 nan 8.270 nan 0.000 0.439 137 V N 4.648 124.626 119.914 0.106 0.000 2.969 137 V HA 0.242 4.362 4.120 0.000 0.000 0.304 137 V C -2.109 174.010 176.094 0.041 0.000 1.192 137 V CA -1.401 60.943 62.300 0.073 0.000 0.962 137 V CB 2.296 34.173 31.823 0.090 0.000 1.045 137 V HN 0.828 nan 8.190 nan 0.000 0.428 138 P HA 0.166 nan 4.420 nan 0.000 0.218 138 P C -0.132 177.171 177.300 0.004 0.000 1.149 138 P CA 1.310 64.416 63.100 0.010 0.000 0.817 138 P CB 0.302 32.001 31.700 -0.003 0.000 0.785 139 A N -1.774 121.036 122.820 -0.016 0.000 2.599 139 A HA 0.607 4.927 4.320 0.000 0.000 0.294 139 A C -1.567 175.976 177.584 -0.070 0.000 1.055 139 A CA -0.621 51.398 52.037 -0.031 0.000 0.683 139 A CB 0.296 19.277 19.000 -0.031 0.000 1.278 139 A HN -0.001 nan 8.150 nan 0.000 0.412 140 L N -1.861 119.311 121.223 -0.085 0.000 2.461 140 L HA 0.772 5.112 4.340 0.000 0.000 0.242 140 L C -0.690 176.077 176.870 -0.171 0.000 1.143 140 L CA -1.039 53.715 54.840 -0.143 0.000 0.984 140 L CB -0.073 41.899 42.059 -0.146 0.000 1.573 140 L HN 0.403 nan 8.230 nan 0.000 0.404 141 D N 1.020 121.258 120.400 -0.270 0.000 2.658 141 D HA 0.026 4.666 4.640 0.000 0.000 0.230 141 D C 0.694 176.851 176.300 -0.238 0.000 1.118 141 D CA 1.426 55.223 54.000 -0.338 0.000 0.848 141 D CB 0.464 40.858 40.800 -0.677 0.000 1.160 141 D HN 0.721 nan 8.370 nan 0.000 0.497 142 Q N 1.089 120.825 119.800 -0.107 0.000 2.362 142 Q HA -0.284 4.056 4.340 0.000 0.000 0.220 142 Q C 0.853 176.854 176.000 0.002 0.000 0.713 142 Q CA 1.167 56.965 55.803 -0.009 0.000 1.345 142 Q CB -1.198 27.595 28.738 0.092 0.000 1.570 142 Q HN 0.990 nan 8.270 nan 0.000 0.701 143 G N 0.128 108.912 108.800 -0.026 0.000 2.137 143 G HA2 -0.302 3.658 3.960 0.000 0.000 0.237 143 G HA3 -0.302 3.658 3.960 0.000 0.000 0.237 143 G C -0.146 174.754 174.900 0.000 0.000 1.002 143 G CA 0.279 45.374 45.100 -0.008 0.000 0.702 143 G HN 0.473 nan 8.290 nan 0.000 0.515 144 D N -0.397 119.994 120.400 -0.014 0.000 2.372 144 D HA 0.373 5.013 4.640 0.000 0.000 0.243 144 D C 2.227 178.512 176.300 -0.026 0.000 1.297 144 D CA 0.143 54.147 54.000 0.006 0.000 0.958 144 D CB 0.380 41.208 40.800 0.046 0.000 1.114 144 D HN 0.483 nan 8.370 nan 0.000 0.496 145 I N -1.922 118.605 120.570 -0.072 0.000 3.265 145 I HA 0.394 4.564 4.170 0.000 0.000 0.282 145 I C 0.565 176.584 176.117 -0.163 0.000 1.207 145 I CA -0.035 61.162 61.300 -0.172 0.000 1.449 145 I CB 0.247 37.964 38.000 -0.472 0.000 1.121 145 I HN 0.164 nan 8.210 nan 0.000 0.442 146 A N 0.890 123.647 122.820 -0.104 0.000 2.549 146 A HA 0.758 5.078 4.320 0.000 0.000 0.297 146 A C -1.151 176.437 177.584 0.006 0.000 1.061 146 A CA -0.403 51.607 52.037 -0.045 0.000 0.690 146 A CB 1.823 20.776 19.000 -0.078 0.000 1.287 146 A HN 0.317 nan 8.150 nan 0.000 0.402 147 E N 0.768 120.998 120.200 0.051 0.000 2.340 147 E HA 0.694 5.044 4.350 0.000 0.000 0.273 147 E C -1.869 174.780 176.600 0.081 0.000 0.891 147 E CA -0.509 55.929 56.400 0.064 0.000 0.757 147 E CB 2.079 31.800 29.700 0.035 0.000 1.231 147 E HN 0.677 nan 8.360 nan 0.000 0.439 148 I N 2.474 123.047 120.570 0.004 0.000 2.608 148 I HA 0.388 4.558 4.170 0.000 0.000 0.295 148 I C -1.602 174.526 176.117 0.017 0.000 1.049 148 I CA -0.673 60.586 61.300 -0.069 0.000 1.063 148 I CB 1.599 39.421 38.000 -0.296 0.000 1.248 148 I HN 0.465 nan 8.210 nan 0.000 0.424 149 D N 5.750 126.172 120.400 0.036 0.000 2.391 149 D HA 0.577 5.217 4.640 0.000 0.000 0.245 149 D C -0.427 175.900 176.300 0.046 0.000 1.069 149 D CA -0.065 53.989 54.000 0.089 0.000 0.831 149 D CB 2.164 43.058 40.800 0.158 0.000 1.204 149 D HN 0.701 nan 8.370 nan 0.000 0.503 150 G N 0.652 109.521 108.800 0.116 0.000 2.566 150 G HA2 0.565 4.525 3.960 0.000 0.000 0.311 150 G HA3 0.565 4.525 3.960 0.000 0.000 0.311 150 G C -0.655 174.306 174.900 0.102 0.000 1.322 150 G CA -0.461 44.669 45.100 0.051 0.000 0.969 150 G HN 0.241 nan 8.290 nan 0.000 0.490 151 T N 1.294 115.742 114.554 -0.177 0.000 2.856 151 T HA 0.687 5.037 4.350 0.000 0.000 0.283 151 T C -1.140 173.382 174.700 -0.297 0.000 1.008 151 T CA -0.139 61.880 62.100 -0.134 0.000 0.997 151 T CB 1.145 69.888 68.868 -0.209 0.000 0.992 151 T HN 0.291 nan 8.240 nan 0.000 0.454 152 F N 1.238 121.160 119.950 -0.047 0.000 2.603 152 F HA 0.567 5.094 4.527 -0.000 0.000 0.317 152 F C -0.779 175.030 175.800 0.015 0.000 1.066 152 F CA -1.347 56.668 58.000 0.024 0.000 0.941 152 F CB 1.536 40.550 39.000 0.024 0.000 1.291 152 F HN 0.507 nan 8.300 nan 0.000 0.472 153 Y N 1.735 122.026 120.300 -0.014 0.000 2.338 153 Y HA 0.712 5.262 4.550 0.000 0.000 0.328 153 Y C -0.931 174.865 175.900 -0.173 0.000 0.965 153 Y CA -1.373 56.525 58.100 -0.336 0.000 1.208 153 Y CB 1.309 39.511 38.460 -0.429 0.000 1.132 153 Y HN 0.640 nan 8.280 nan 0.000 0.469 154 A N 8.626 131.145 122.820 -0.501 0.000 3.216 154 A HA 0.459 4.779 4.320 0.000 0.000 0.321 154 A C -2.956 174.370 177.584 -0.429 0.000 1.042 154 A CA -1.395 50.414 52.037 -0.378 0.000 0.838 154 A CB -0.191 18.718 19.000 -0.151 0.000 1.136 154 A HN 0.507 nan 8.150 nan 0.000 0.483 155 P HA 0.338 nan 4.420 nan 0.000 0.268 155 P C 0.439 177.613 177.300 -0.210 0.000 1.204 155 P CA 0.337 63.199 63.100 -0.396 0.000 0.768 155 P CB 1.149 32.600 31.700 -0.415 0.000 0.842 156 A N 0.000 122.743 122.820 -0.128 0.000 2.254 156 A HA 0.000 4.320 4.320 0.000 0.000 0.244 156 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 156 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486