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 3cf5_1_G DATA FIRST_RESID 30 DATA SEQUENCE KTYIPKNDEQ NWVVVDASGV PLGRLATLIA SRIRGKHRPD FTPNMIQGDF DATA SEQUENCE VVVINAAQVA LTGKKLDDKV YTRYTGYQGG LKTETAREAL SKHPERVIEH DATA SEQUENCE AVFGMLPKGR QGRAMHTRLK VYAGETHPHS AQKPQVLKTQ PL 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 30 K HA 0.000 nan 4.320 nan 0.000 0.191 30 K C 0.000 176.629 176.600 0.048 0.000 0.988 30 K CA 0.000 56.306 56.287 0.032 0.000 0.838 30 K CB 0.000 32.511 32.500 0.018 0.000 1.064 31 T N 0.561 115.143 114.554 0.046 0.000 2.916 31 T HA 0.104 4.454 4.350 -0.000 0.000 0.303 31 T C 0.125 174.905 174.700 0.133 0.000 1.025 31 T CA -0.397 61.743 62.100 0.067 0.000 1.142 31 T CB 0.382 69.272 68.868 0.038 0.000 0.947 31 T HN 0.093 nan 8.240 nan 0.000 0.544 32 Y N 2.940 123.239 120.300 -0.001 0.000 2.960 32 Y HA 0.121 4.671 4.550 0.000 0.000 0.345 32 Y C 0.799 176.718 175.900 0.033 0.000 1.277 32 Y CA -1.016 57.095 58.100 0.019 0.000 1.508 32 Y CB -0.119 38.359 38.460 0.029 0.000 1.317 32 Y HN 0.706 nan 8.280 nan 0.000 0.639 33 I N 3.189 123.514 120.570 -0.408 0.000 4.584 33 I HA 0.678 4.848 4.170 -0.000 0.000 0.194 33 I C -2.441 173.317 176.117 -0.598 0.000 1.597 33 I CA -1.782 59.255 61.300 -0.439 0.000 1.068 33 I CB -0.124 37.746 38.000 -0.217 0.000 1.773 33 I HN 0.460 nan 8.210 nan 0.000 0.765 34 P HA 0.446 nan 4.420 nan 0.000 0.312 34 P C -1.579 175.630 177.300 -0.152 0.000 1.326 34 P CA -0.521 62.428 63.100 -0.252 0.000 1.203 34 P CB 3.513 35.134 31.700 -0.131 0.000 1.832 35 K N 1.033 121.382 120.400 -0.085 0.000 1.932 35 K HA 0.456 4.776 4.320 -0.000 0.000 0.262 35 K C 0.860 177.457 176.600 -0.005 0.000 0.987 35 K CA -0.265 56.010 56.287 -0.020 0.000 1.217 35 K CB 0.099 32.607 32.500 0.014 0.000 2.659 35 K HN 0.749 nan 8.250 nan 0.000 0.982 36 N N -0.470 118.239 118.700 0.015 0.000 2.466 36 N HA -0.160 4.580 4.740 -0.000 0.000 0.294 36 N C -0.217 175.322 175.510 0.048 0.000 1.515 36 N CA 0.802 53.869 53.050 0.029 0.000 2.960 36 N CB -1.002 37.501 38.487 0.026 0.000 1.729 36 N HN 0.281 nan 8.380 nan 0.000 1.146 37 D N 2.427 122.853 120.400 0.043 0.000 2.429 37 D HA -0.073 4.567 4.640 -0.000 0.000 0.234 37 D C -0.344 175.990 176.300 0.057 0.000 1.053 37 D CA 1.060 55.089 54.000 0.047 0.000 1.012 37 D CB -0.484 40.340 40.800 0.040 0.000 0.859 37 D HN 0.685 nan 8.370 nan 0.000 0.513 38 E N 0.221 120.461 120.200 0.067 0.000 2.293 38 E HA 0.361 4.711 4.350 -0.000 0.000 0.270 38 E C -0.470 176.207 176.600 0.128 0.000 0.879 38 E CA -0.949 55.500 56.400 0.082 0.000 0.756 38 E CB 1.296 31.031 29.700 0.057 0.000 1.208 38 E HN 0.180 nan 8.360 nan 0.000 0.428 39 Q N 2.099 122.004 119.800 0.175 0.000 2.781 39 Q HA 0.152 4.492 4.340 -0.000 0.000 0.316 39 Q C -0.687 175.516 176.000 0.338 0.000 0.768 39 Q CA -0.707 55.280 55.803 0.307 0.000 1.035 39 Q CB 0.233 29.141 28.738 0.284 0.000 1.466 39 Q HN 0.427 nan 8.270 nan 0.000 0.379 40 N N 1.390 120.223 118.700 0.222 0.000 2.073 40 N HA -0.182 4.558 4.740 -0.000 0.000 0.276 40 N C -1.353 174.333 175.510 0.293 0.000 1.253 40 N CA 0.935 54.106 53.050 0.203 0.000 0.815 40 N CB 0.327 38.873 38.487 0.098 0.000 1.051 40 N HN 0.643 nan 8.380 nan 0.000 0.477 41 W N 5.728 127.087 121.300 0.099 0.000 2.466 41 W HA 0.379 5.039 4.660 -0.000 0.000 0.303 41 W C -1.177 175.384 176.519 0.070 0.000 0.999 41 W CA -0.547 56.861 57.345 0.106 0.000 1.437 41 W CB 0.856 30.341 29.460 0.042 0.000 1.274 41 W HN 0.124 nan 8.180 nan 0.000 0.417 42 V N 4.587 124.647 119.914 0.243 0.000 2.743 42 V HA 0.351 4.471 4.120 -0.000 0.000 0.301 42 V C 0.089 176.294 176.094 0.184 0.000 1.057 42 V CA -0.547 61.852 62.300 0.166 0.000 1.006 42 V CB 1.908 33.773 31.823 0.069 0.000 1.024 42 V HN 0.115 nan 8.190 nan 0.000 0.473 43 V N 4.089 124.089 119.914 0.144 0.000 2.313 43 V HA 0.245 4.365 4.120 -0.000 0.000 0.262 43 V C 0.066 176.210 176.094 0.083 0.000 1.011 43 V CA -0.419 61.958 62.300 0.129 0.000 0.858 43 V CB 0.924 32.835 31.823 0.148 0.000 1.104 43 V HN 0.585 nan 8.190 nan 0.000 0.456 44 V N 2.040 121.987 119.914 0.055 0.000 3.139 44 V HA 0.110 4.230 4.120 -0.000 0.000 0.307 44 V C 0.368 176.480 176.094 0.030 0.000 1.095 44 V CA 0.483 62.803 62.300 0.033 0.000 1.160 44 V CB 1.326 33.155 31.823 0.010 0.000 1.003 44 V HN 0.811 nan 8.190 nan 0.000 0.489 45 D N 1.188 121.603 120.400 0.025 0.000 2.350 45 D HA 0.558 5.198 4.640 -0.000 0.000 0.245 45 D C 0.276 176.582 176.300 0.011 0.000 1.036 45 D CA -0.104 53.909 54.000 0.022 0.000 0.848 45 D CB 2.333 43.151 40.800 0.030 0.000 1.307 45 D HN 0.505 nan 8.370 nan 0.000 0.469 46 A N 2.425 125.249 122.820 0.007 0.000 2.220 46 A HA 0.077 4.397 4.320 -0.000 0.000 0.211 46 A C 1.087 178.673 177.584 0.003 0.000 1.176 46 A CA -0.041 51.997 52.037 0.001 0.000 0.834 46 A CB -0.015 18.982 19.000 -0.005 0.000 0.868 46 A HN 0.458 nan 8.150 nan 0.000 0.488 47 S N 0.549 116.252 115.700 0.006 0.000 3.074 47 S HA 0.231 4.701 4.470 -0.000 0.000 0.359 47 S C 1.530 176.133 174.600 0.005 0.000 1.207 47 S CA 0.927 59.131 58.200 0.006 0.000 1.061 47 S CB -0.515 62.690 63.200 0.008 0.000 0.769 47 S HN 1.755 nan 8.310 nan 0.000 0.512 48 G N 3.482 112.285 108.800 0.004 0.000 2.320 48 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.291 48 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.291 48 G C 0.196 175.098 174.900 0.003 0.000 0.994 48 G CA 0.585 45.687 45.100 0.004 0.000 0.760 48 G HN 0.895 nan 8.290 nan 0.000 0.514 49 V N 2.667 122.583 119.914 0.003 0.000 2.406 49 V HA 0.328 4.448 4.120 -0.000 0.000 0.272 49 V C -1.173 174.922 176.094 0.001 0.000 1.043 49 V CA -1.649 60.653 62.300 0.002 0.000 0.915 49 V CB 1.413 33.237 31.823 0.002 0.000 0.988 49 V HN 0.227 nan 8.190 nan 0.000 0.466 50 P HA -0.085 nan 4.420 nan 0.000 0.257 50 P C 0.908 178.207 177.300 -0.001 0.000 1.162 50 P CA 0.128 63.229 63.100 0.001 0.000 0.762 50 P CB 0.898 32.599 31.700 0.002 0.000 0.753 51 L N 5.729 126.950 121.223 -0.003 0.000 2.030 51 L HA -0.233 4.107 4.340 -0.000 0.000 0.222 51 L C 2.620 179.487 176.870 -0.005 0.000 1.082 51 L CA 2.999 57.836 54.840 -0.006 0.000 0.785 51 L CB -1.551 40.504 42.059 -0.007 0.000 0.895 51 L HN 0.556 nan 8.230 nan 0.000 0.439 52 G N -1.249 107.549 108.800 -0.003 0.000 2.476 52 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.218 52 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.218 52 G C 1.728 176.626 174.900 -0.003 0.000 1.164 52 G CA 1.032 46.131 45.100 -0.003 0.000 0.768 52 G HN 0.441 nan 8.290 nan 0.000 0.560 53 R N -0.342 120.156 120.500 -0.003 0.000 2.126 53 R HA -0.047 4.293 4.340 -0.000 0.000 0.224 53 R C 2.576 178.872 176.300 -0.006 0.000 1.128 53 R CA 1.643 57.741 56.100 -0.003 0.000 0.895 53 R CB -0.826 29.474 30.300 -0.001 0.000 0.817 53 R HN 0.267 nan 8.270 nan 0.000 0.435 54 L N 1.132 122.350 121.223 -0.007 0.000 2.082 54 L HA -0.329 4.011 4.340 -0.000 0.000 0.223 54 L C 2.284 179.144 176.870 -0.016 0.000 1.086 54 L CA 2.490 57.324 54.840 -0.011 0.000 0.793 54 L CB -0.831 41.221 42.059 -0.010 0.000 0.896 54 L HN 0.490 nan 8.230 nan 0.000 0.441 55 A N -1.710 121.103 122.820 -0.012 0.000 1.862 55 A HA -0.335 3.985 4.320 -0.000 0.000 0.214 55 A C 2.209 179.786 177.584 -0.012 0.000 1.228 55 A CA 3.188 55.219 52.037 -0.009 0.000 0.665 55 A CB -1.596 17.402 19.000 -0.003 0.000 0.845 55 A HN 0.510 nan 8.150 nan 0.000 0.459 56 T N 0.050 114.599 114.554 -0.009 0.000 2.684 56 T HA -0.265 4.085 4.350 -0.000 0.000 0.267 56 T C 1.797 176.484 174.700 -0.022 0.000 1.032 56 T CA 1.997 64.091 62.100 -0.011 0.000 1.155 56 T CB -0.635 68.229 68.868 -0.007 0.000 0.857 56 T HN 0.500 nan 8.240 nan 0.000 0.457 57 L N 1.054 122.263 121.223 -0.024 0.000 1.976 57 L HA 0.013 4.353 4.340 -0.000 0.000 0.209 57 L C 2.220 179.060 176.870 -0.050 0.000 1.071 57 L CA 1.600 56.419 54.840 -0.035 0.000 0.746 57 L CB -0.950 41.093 42.059 -0.027 0.000 0.890 57 L HN 0.297 nan 8.230 nan 0.000 0.432 58 I N 0.300 120.842 120.570 -0.046 0.000 2.091 58 I HA -0.376 3.794 4.170 -0.000 0.000 0.239 58 I C 2.744 178.818 176.117 -0.071 0.000 1.061 58 I CA 1.570 62.832 61.300 -0.064 0.000 1.317 58 I CB -1.046 36.918 38.000 -0.060 0.000 1.031 58 I HN 0.475 nan 8.210 nan 0.000 0.401 59 A N 0.684 123.477 122.820 -0.046 0.000 1.915 59 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 59 A C 2.486 180.039 177.584 -0.052 0.000 1.198 59 A CA 2.879 54.897 52.037 -0.032 0.000 0.647 59 A CB -1.058 17.937 19.000 -0.008 0.000 0.825 59 A HN 0.495 nan 8.150 nan 0.000 0.456 60 S N -0.457 115.210 115.700 -0.055 0.000 2.343 60 S HA -0.164 4.306 4.470 -0.000 0.000 0.219 60 S C 1.943 176.482 174.600 -0.102 0.000 1.033 60 S CA 1.305 59.465 58.200 -0.067 0.000 1.014 60 S CB -0.405 62.758 63.200 -0.063 0.000 0.915 60 S HN 0.614 nan 8.310 nan 0.000 0.435 61 R N 0.609 121.036 120.500 -0.122 0.000 2.293 61 R HA 0.047 4.387 4.340 -0.000 0.000 0.219 61 R C 1.942 178.136 176.300 -0.178 0.000 1.091 61 R CA 0.750 56.758 56.100 -0.155 0.000 1.004 61 R CB -0.553 29.660 30.300 -0.145 0.000 0.865 61 R HN 0.465 nan 8.270 nan 0.000 0.469 62 I N 0.079 120.549 120.570 -0.166 0.000 2.277 62 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 62 I C 2.584 178.600 176.117 -0.168 0.000 1.094 62 I CA 0.820 61.999 61.300 -0.203 0.000 1.393 62 I CB -0.148 37.752 38.000 -0.167 0.000 1.078 62 I HN -0.013 nan 8.210 nan 0.000 0.417 63 R N 1.847 122.282 120.500 -0.109 0.000 2.115 63 R HA 0.013 4.353 4.340 -0.000 0.000 0.230 63 R C 0.290 176.541 176.300 -0.082 0.000 1.111 63 R CA 1.302 57.357 56.100 -0.076 0.000 0.976 63 R CB -0.219 30.055 30.300 -0.042 0.000 0.870 63 R HN 0.382 nan 8.270 nan 0.000 0.445 64 G N 0.272 109.013 108.800 -0.100 0.000 2.486 64 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.220 64 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.220 64 G C -0.383 174.459 174.900 -0.097 0.000 1.313 64 G CA -0.108 44.932 45.100 -0.101 0.000 1.187 64 G HN 0.253 nan 8.290 nan 0.000 0.599 65 K N 0.388 120.692 120.400 -0.159 0.000 1.983 65 K HA -0.058 4.262 4.320 -0.000 0.000 0.225 65 K C 1.639 178.144 176.600 -0.159 0.000 1.030 65 K CA 1.345 57.492 56.287 -0.232 0.000 1.027 65 K CB -0.054 32.195 32.500 -0.418 0.000 0.757 65 K HN 0.559 nan 8.250 nan 0.000 0.444 66 H N 0.441 119.470 119.070 -0.068 0.000 2.548 66 H HA 0.178 4.734 4.556 0.000 0.000 0.268 66 H C 0.007 175.168 175.328 -0.278 0.000 0.975 66 H CA 0.276 56.293 56.048 -0.052 0.000 1.195 66 H CB 0.019 29.746 29.762 -0.058 0.000 1.397 66 H HN 0.271 nan 8.280 nan 0.000 0.572 67 R N -0.411 119.928 120.500 -0.269 0.000 1.391 67 R HA -0.168 4.172 4.340 -0.000 0.000 0.397 67 R C -2.238 173.295 176.300 -1.278 0.000 1.327 67 R CA -0.181 55.626 56.100 -0.489 0.000 1.288 67 R CB -0.310 29.928 30.300 -0.103 0.000 3.628 67 R HN 0.234 nan 8.270 nan 0.000 0.479 68 P HA -0.171 nan 4.420 nan 0.000 0.208 68 P C 0.435 177.663 177.300 -0.119 0.000 1.195 68 P CA 1.121 63.970 63.100 -0.418 0.000 0.927 68 P CB 0.177 31.790 31.700 -0.145 0.000 0.778 69 D N -2.251 118.221 120.400 0.121 0.000 2.360 69 D HA 0.112 4.752 4.640 -0.000 0.000 0.210 69 D C -0.196 176.505 176.300 0.669 0.000 1.047 69 D CA 0.033 54.247 54.000 0.357 0.000 0.854 69 D CB 0.025 40.801 40.800 -0.040 0.000 0.936 69 D HN 0.186 nan 8.370 nan 0.000 0.514 70 F N 1.204 121.174 119.950 0.033 0.000 2.336 70 F HA -0.238 4.289 4.527 -0.000 0.000 0.260 70 F C 0.322 176.126 175.800 0.007 0.000 1.047 70 F CA -0.093 57.923 58.000 0.027 0.000 0.990 70 F CB -2.069 36.961 39.000 0.049 0.000 1.237 70 F HN -0.158 nan 8.300 nan 0.000 0.802 71 T N 1.120 115.761 114.554 0.146 0.000 2.956 71 T HA 0.566 4.916 4.350 -0.000 0.000 0.312 71 T C -1.878 172.843 174.700 0.034 0.000 1.151 71 T CA -1.482 60.663 62.100 0.075 0.000 1.024 71 T CB 2.375 71.265 68.868 0.037 0.000 1.140 71 T HN -0.006 nan 8.240 nan 0.000 0.473 72 P HA 0.015 nan 4.420 nan 0.000 0.198 72 P C 1.420 178.720 177.300 -0.000 0.000 1.043 72 P CA 0.550 63.656 63.100 0.010 0.000 0.892 72 P CB -0.000 31.705 31.700 0.009 0.000 0.701 73 N N -1.459 117.240 118.700 -0.002 0.000 1.231 73 N HA -0.220 4.520 4.740 -0.000 0.000 0.143 73 N C 0.485 175.990 175.510 -0.009 0.000 0.271 73 N CA 1.550 54.597 53.050 -0.006 0.000 1.117 73 N CB -1.155 37.327 38.487 -0.010 0.000 1.491 73 N HN 0.140 nan 8.380 nan 0.000 0.446 74 M N 0.663 120.256 119.600 -0.013 0.000 2.724 74 M HA 0.464 4.944 4.480 -0.000 0.000 0.310 74 M C 0.222 176.505 176.300 -0.028 0.000 1.217 74 M CA -0.896 54.393 55.300 -0.018 0.000 0.894 74 M CB 1.301 33.892 32.600 -0.014 0.000 1.719 74 M HN 0.382 nan 8.290 nan 0.000 0.479 75 I N 0.147 120.691 120.570 -0.043 0.000 2.638 75 I HA 0.202 4.372 4.170 -0.000 0.000 0.286 75 I C 0.192 176.258 176.117 -0.085 0.000 1.088 75 I CA -0.179 61.078 61.300 -0.072 0.000 1.397 75 I CB 0.705 38.640 38.000 -0.108 0.000 1.414 75 I HN 0.543 nan 8.210 nan 0.000 0.566 76 Q N 4.030 123.770 119.800 -0.101 0.000 2.127 76 Q HA 0.235 4.575 4.340 -0.000 0.000 0.222 76 Q C 0.530 176.434 176.000 -0.159 0.000 0.794 76 Q CA -0.071 55.670 55.803 -0.102 0.000 1.010 76 Q CB 1.338 30.028 28.738 -0.080 0.000 1.170 76 Q HN 0.979 nan 8.270 nan 0.000 0.479 77 G N 2.302 110.981 108.800 -0.201 0.000 2.248 77 G HA2 0.006 3.966 3.960 -0.000 0.000 0.260 77 G HA3 0.006 3.966 3.960 -0.000 0.000 0.260 77 G C 0.079 174.750 174.900 -0.382 0.000 1.214 77 G CA -0.085 44.863 45.100 -0.253 0.000 0.979 77 G HN 0.035 nan 8.290 nan 0.000 0.454 78 D N 1.313 121.539 120.400 -0.290 0.000 2.429 78 D HA -0.051 4.589 4.640 -0.000 0.000 0.233 78 D C 0.167 176.158 176.300 -0.515 0.000 1.202 78 D CA 0.864 54.696 54.000 -0.280 0.000 0.879 78 D CB 0.535 41.252 40.800 -0.138 0.000 1.212 78 D HN 0.193 nan 8.370 nan 0.000 0.465 79 F N 0.173 119.807 119.950 -0.528 0.000 2.420 79 F HA 0.189 4.716 4.527 -0.000 0.000 0.352 79 F C 0.589 175.991 175.800 -0.663 0.000 1.108 79 F CA -0.614 56.861 58.000 -0.875 0.000 1.162 79 F CB 0.943 38.704 39.000 -2.064 0.000 1.118 79 F HN -0.117 nan 8.300 nan 0.000 0.510 80 V N 5.141 124.866 119.914 -0.315 0.000 2.347 80 V HA 0.372 4.492 4.120 -0.000 0.000 0.280 80 V C -0.133 175.958 176.094 -0.005 0.000 1.021 80 V CA -0.796 61.424 62.300 -0.133 0.000 0.847 80 V CB 1.329 33.069 31.823 -0.139 0.000 0.990 80 V HN 0.491 nan 8.190 nan 0.000 0.444 81 V N 5.713 125.709 119.914 0.137 0.000 2.617 81 V HA 0.567 4.687 4.120 -0.000 0.000 0.298 81 V C -0.105 176.057 176.094 0.114 0.000 1.048 81 V CA -0.384 62.050 62.300 0.222 0.000 0.964 81 V CB 2.029 34.041 31.823 0.316 0.000 1.004 81 V HN 0.630 nan 8.190 nan 0.000 0.466 82 V N 5.160 125.140 119.914 0.110 0.000 2.638 82 V HA 0.557 4.677 4.120 -0.000 0.000 0.306 82 V C -0.283 175.866 176.094 0.091 0.000 1.052 82 V CA -0.534 61.794 62.300 0.048 0.000 0.885 82 V CB 1.717 33.528 31.823 -0.020 0.000 0.999 82 V HN 0.798 nan 8.190 nan 0.000 0.424 83 I N 1.042 121.633 120.570 0.036 0.000 2.822 83 I HA 0.713 4.883 4.170 -0.000 0.000 0.312 83 I C 0.801 176.929 176.117 0.017 0.000 1.011 83 I CA -0.520 60.789 61.300 0.016 0.000 1.105 83 I CB 1.674 39.622 38.000 -0.087 0.000 1.291 83 I HN 0.658 nan 8.210 nan 0.000 0.474 84 N N 2.393 121.105 118.700 0.019 0.000 2.869 84 N HA -0.437 4.303 4.740 -0.000 0.000 0.185 84 N C 1.224 176.741 175.510 0.012 0.000 0.446 84 N CA 3.131 56.189 53.050 0.013 0.000 1.773 84 N CB -1.417 37.072 38.487 0.004 0.000 1.411 84 N HN 1.552 nan 8.380 nan 0.000 0.389 85 A N -0.287 122.534 122.820 0.002 0.000 1.344 85 A HA -0.300 4.020 4.320 -0.000 0.000 0.222 85 A C 1.906 179.487 177.584 -0.006 0.000 0.391 85 A CA 3.978 56.010 52.037 -0.009 0.000 1.096 85 A CB -2.326 16.661 19.000 -0.021 0.000 1.468 85 A HN 1.904 nan 8.150 nan 0.000 0.722 86 A N -1.112 121.708 122.820 -0.001 0.000 2.117 86 A HA -0.180 4.140 4.320 -0.000 0.000 0.224 86 A C 1.592 179.176 177.584 -0.000 0.000 1.167 86 A CA 2.334 54.371 52.037 -0.000 0.000 0.664 86 A CB -0.549 18.454 19.000 0.005 0.000 0.811 86 A HN 0.997 nan 8.150 nan 0.000 0.470 87 Q N -0.990 118.810 119.800 0.000 0.000 2.141 87 Q HA 0.364 4.704 4.340 -0.000 0.000 0.248 87 Q C 0.015 176.016 176.000 0.000 0.000 0.834 87 Q CA -0.424 55.379 55.803 0.001 0.000 1.096 87 Q CB 0.583 29.322 28.738 0.002 0.000 1.189 87 Q HN 0.373 nan 8.270 nan 0.000 0.471 88 V N 0.637 120.550 119.914 -0.002 0.000 3.681 88 V HA 0.389 4.509 4.120 -0.000 0.000 0.298 88 V C -0.042 176.052 176.094 -0.000 0.000 1.097 88 V CA 0.266 62.564 62.300 -0.003 0.000 1.125 88 V CB 1.207 33.025 31.823 -0.007 0.000 1.140 88 V HN 0.414 nan 8.190 nan 0.000 0.476 89 A N 2.394 125.214 122.820 0.000 0.000 2.430 89 A HA 0.884 5.204 4.320 -0.000 0.000 0.300 89 A C -1.331 176.255 177.584 0.003 0.000 1.124 89 A CA -0.608 51.430 52.037 0.002 0.000 0.766 89 A CB 1.605 20.607 19.000 0.003 0.000 1.328 89 A HN 0.673 nan 8.150 nan 0.000 0.424 90 L N -1.417 119.809 121.223 0.005 0.000 2.503 90 L HA 0.720 5.060 4.340 -0.000 0.000 0.248 90 L C 0.873 177.746 176.870 0.006 0.000 1.126 90 L CA -0.022 54.821 54.840 0.006 0.000 0.929 90 L CB 1.771 43.835 42.059 0.009 0.000 1.544 90 L HN 0.871 nan 8.230 nan 0.000 0.404 91 T N -1.643 112.916 114.554 0.007 0.000 3.409 91 T HA 0.191 4.541 4.350 -0.000 0.000 0.188 91 T C 0.936 175.640 174.700 0.008 0.000 0.929 91 T CA 0.476 62.580 62.100 0.007 0.000 1.184 91 T CB -0.453 68.418 68.868 0.006 0.000 1.570 91 T HN 0.640 nan 8.240 nan 0.000 0.367 92 G N 1.332 110.137 108.800 0.008 0.000 2.712 92 G HA2 0.209 4.169 3.960 -0.000 0.000 0.212 92 G HA3 0.209 4.169 3.960 -0.000 0.000 0.212 92 G C -0.068 174.838 174.900 0.010 0.000 1.142 92 G CA 0.207 45.312 45.100 0.008 0.000 0.789 92 G HN 0.353 nan 8.290 nan 0.000 0.535 93 K N -0.598 119.809 120.400 0.012 0.000 2.482 93 K HA 0.544 4.864 4.320 -0.000 0.000 0.251 93 K C 0.069 176.680 176.600 0.018 0.000 0.936 93 K CA -0.689 55.607 56.287 0.015 0.000 0.791 93 K CB 2.470 34.980 32.500 0.016 0.000 1.213 93 K HN 0.075 nan 8.250 nan 0.000 0.428 94 K N 1.848 122.260 120.400 0.020 0.000 2.563 94 K HA 0.158 4.478 4.320 -0.000 0.000 0.189 94 K C -0.139 176.478 176.600 0.028 0.000 1.803 94 K CA 0.097 56.399 56.287 0.024 0.000 1.139 94 K CB 0.309 32.820 32.500 0.019 0.000 1.648 94 K HN 0.440 nan 8.250 nan 0.000 0.583 95 L N 1.026 122.263 121.223 0.023 0.000 2.500 95 L HA 0.294 4.634 4.340 -0.000 0.000 0.219 95 L C 0.830 177.714 176.870 0.024 0.000 1.057 95 L CA 0.009 54.862 54.840 0.023 0.000 0.854 95 L CB 0.407 42.477 42.059 0.018 0.000 1.078 95 L HN 0.263 nan 8.230 nan 0.000 0.480 96 D N -0.638 119.775 120.400 0.022 0.000 2.384 96 D HA 0.045 4.685 4.640 -0.000 0.000 0.250 96 D C 0.065 176.379 176.300 0.024 0.000 1.029 96 D CA -0.089 53.923 54.000 0.021 0.000 0.990 96 D CB 2.143 42.953 40.800 0.016 0.000 1.175 96 D HN 0.063 nan 8.370 nan 0.000 0.532 97 D N -0.358 120.055 120.400 0.023 0.000 3.258 97 D HA -0.276 4.364 4.640 -0.000 0.000 0.177 97 D C -0.120 176.199 176.300 0.032 0.000 1.580 97 D CA 1.691 55.706 54.000 0.024 0.000 1.096 97 D CB -0.189 40.622 40.800 0.018 0.000 0.951 97 D HN 0.100 nan 8.370 nan 0.000 0.606 98 K N 0.222 120.644 120.400 0.037 0.000 2.150 98 K HA 0.394 4.714 4.320 -0.000 0.000 0.261 98 K C -1.355 175.288 176.600 0.071 0.000 1.127 98 K CA -0.311 56.006 56.287 0.049 0.000 0.989 98 K CB 0.572 33.098 32.500 0.044 0.000 1.475 98 K HN 0.030 nan 8.250 nan 0.000 0.391 99 V N 5.975 125.936 119.914 0.078 0.000 2.266 99 V HA 0.122 4.242 4.120 -0.000 0.000 0.271 99 V C -0.780 175.398 176.094 0.140 0.000 1.032 99 V CA -1.143 61.212 62.300 0.091 0.000 0.806 99 V CB 0.126 31.984 31.823 0.059 0.000 1.052 99 V HN 0.494 nan 8.190 nan 0.000 0.449 100 Y N 4.146 124.465 120.300 0.031 0.000 2.637 100 Y HA 0.357 4.907 4.550 -0.000 0.000 0.350 100 Y C 0.601 176.525 175.900 0.041 0.000 1.069 100 Y CA 0.010 58.130 58.100 0.034 0.000 1.397 100 Y CB 0.240 38.733 38.460 0.055 0.000 1.163 100 Y HN 0.550 nan 8.280 nan 0.000 0.527 101 T N 8.161 122.746 114.554 0.050 0.000 2.909 101 T HA 0.606 4.956 4.350 -0.000 0.000 0.289 101 T C -0.701 173.920 174.700 -0.132 0.000 1.005 101 T CA -0.644 61.410 62.100 -0.076 0.000 1.084 101 T CB 0.299 69.066 68.868 -0.168 0.000 0.975 101 T HN 0.679 nan 8.240 nan 0.000 0.509 102 R N 2.200 122.687 120.500 -0.022 0.000 2.549 102 R HA 0.290 4.630 4.340 -0.000 0.000 0.291 102 R C -1.910 174.574 176.300 0.306 0.000 1.164 102 R CA -0.845 55.266 56.100 0.019 0.000 0.973 102 R CB 0.695 30.897 30.300 -0.162 0.000 1.210 102 R HN 0.416 nan 8.270 nan 0.000 0.422 103 Y N 2.545 122.801 120.300 -0.074 0.000 2.593 103 Y HA 0.168 4.718 4.550 -0.000 0.000 0.331 103 Y C 1.441 177.298 175.900 -0.073 0.000 0.986 103 Y CA -1.321 56.732 58.100 -0.078 0.000 1.262 103 Y CB 0.894 39.311 38.460 -0.071 0.000 1.098 103 Y HN 0.722 nan 8.280 nan 0.000 0.506 104 T N 0.091 114.655 114.554 0.017 0.000 2.704 104 T HA 0.149 4.499 4.350 -0.000 0.000 0.389 104 T C 1.265 175.942 174.700 -0.038 0.000 1.067 104 T CA 0.055 62.139 62.100 -0.025 0.000 1.082 104 T CB 0.024 68.853 68.868 -0.064 0.000 1.171 104 T HN 0.796 nan 8.240 nan 0.000 0.518 105 G N -0.435 108.345 108.800 -0.034 0.000 3.269 105 G HA2 0.002 3.962 3.960 -0.000 0.000 0.267 105 G HA3 0.002 3.962 3.960 -0.000 0.000 0.267 105 G C -0.175 174.709 174.900 -0.027 0.000 1.280 105 G CA 0.097 45.193 45.100 -0.007 0.000 0.962 105 G HN 1.234 nan 8.290 nan 0.000 0.648 106 Y N -0.446 119.851 120.300 -0.005 0.000 2.921 106 Y HA -0.065 4.485 4.550 -0.000 0.000 0.366 106 Y C 1.274 177.165 175.900 -0.015 0.000 1.280 106 Y CA 0.379 58.476 58.100 -0.005 0.000 1.630 106 Y CB 0.071 38.527 38.460 -0.007 0.000 1.151 106 Y HN 0.409 nan 8.280 nan 0.000 0.552 107 Q N 5.360 124.792 119.800 -0.615 0.000 1.942 107 Q HA 0.090 4.430 4.340 -0.000 0.000 0.119 107 Q C 0.860 176.123 176.000 -1.229 0.000 0.739 107 Q CA 0.953 56.342 55.803 -0.690 0.000 1.050 107 Q CB -0.781 27.823 28.738 -0.223 0.000 1.468 107 Q HN 0.796 nan 8.270 nan 0.000 0.324 108 G N -0.151 107.569 108.800 -1.800 0.000 3.102 108 G HA2 0.364 4.324 3.960 -0.000 0.000 0.264 108 G HA3 0.364 4.324 3.960 -0.000 0.000 0.264 108 G C 0.776 175.409 174.900 -0.446 0.000 0.788 108 G CA -0.085 44.418 45.100 -0.995 0.000 2.029 108 G HN 0.574 nan 8.290 nan 0.000 0.608 109 G N 0.765 109.328 108.800 -0.396 0.000 2.176 109 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.252 109 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.252 109 G C 0.807 175.491 174.900 -0.360 0.000 1.024 109 G CA 0.156 45.078 45.100 -0.297 0.000 0.755 109 G HN 0.661 nan 8.290 nan 0.000 0.507 110 L N -0.060 120.896 121.223 -0.445 0.000 2.682 110 L HA 0.129 4.469 4.340 -0.000 0.000 0.240 110 L C 1.589 178.046 176.870 -0.689 0.000 1.178 110 L CA 0.889 55.479 54.840 -0.417 0.000 0.970 110 L CB -0.586 41.279 42.059 -0.325 0.000 1.179 110 L HN 0.587 nan 8.230 nan 0.000 0.435 111 K N 0.174 119.970 120.400 -1.006 0.000 2.121 111 K HA 0.209 4.529 4.320 -0.000 0.000 0.235 111 K C -0.274 175.833 176.600 -0.822 0.000 1.200 111 K CA -0.079 54.977 56.287 -2.052 0.000 1.115 111 K CB -0.289 31.453 32.500 -1.263 0.000 1.474 111 K HN -0.123 nan 8.250 nan 0.000 0.295 112 T N 2.917 117.228 114.554 -0.404 0.000 2.806 112 T HA 0.186 4.536 4.350 -0.000 0.000 0.290 112 T C -0.565 174.184 174.700 0.081 0.000 0.966 112 T CA -0.611 61.434 62.100 -0.091 0.000 1.060 112 T CB 1.032 69.846 68.868 -0.090 0.000 0.927 112 T HN 0.690 nan 8.240 nan 0.000 0.485 113 E N 0.792 121.012 120.200 0.034 0.000 2.393 113 E HA 0.760 5.110 4.350 -0.000 0.000 0.273 113 E C -0.963 175.630 176.600 -0.012 0.000 0.918 113 E CA -1.059 55.355 56.400 0.024 0.000 0.773 113 E CB 1.264 31.015 29.700 0.085 0.000 1.275 113 E HN 0.576 nan 8.360 nan 0.000 0.451 114 T N -1.907 112.640 114.554 -0.012 0.000 2.942 114 T HA 0.774 5.124 4.350 -0.000 0.000 0.327 114 T C -0.428 174.309 174.700 0.061 0.000 1.360 114 T CA -0.750 61.360 62.100 0.017 0.000 1.055 114 T CB 1.187 70.058 68.868 0.006 0.000 1.261 114 T HN 0.874 nan 8.240 nan 0.000 0.485 115 A N 1.560 124.414 122.820 0.057 0.000 2.445 115 A HA 0.531 4.851 4.320 -0.000 0.000 0.242 115 A C 1.494 179.128 177.584 0.083 0.000 1.075 115 A CA -0.360 51.714 52.037 0.063 0.000 0.777 115 A CB 0.185 19.212 19.000 0.043 0.000 1.013 115 A HN 0.901 nan 8.150 nan 0.000 0.493 116 R N 0.304 120.852 120.500 0.080 0.000 2.152 116 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 116 R C 1.838 178.174 176.300 0.059 0.000 1.117 116 R CA 2.041 58.189 56.100 0.080 0.000 0.981 116 R CB -0.376 29.959 30.300 0.059 0.000 0.870 116 R HN 0.945 nan 8.270 nan 0.000 0.451 117 E N -0.567 119.661 120.200 0.046 0.000 2.106 117 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 117 E C 1.139 177.762 176.600 0.038 0.000 0.984 117 E CA 0.957 57.377 56.400 0.033 0.000 0.806 117 E CB -0.158 29.557 29.700 0.025 0.000 0.750 117 E HN 0.339 nan 8.360 nan 0.000 0.458 118 A N 0.726 123.575 122.820 0.048 0.000 2.283 118 A HA -0.060 4.259 4.320 -0.000 0.000 0.203 118 A C 0.892 178.519 177.584 0.071 0.000 1.297 118 A CA 0.628 52.697 52.037 0.052 0.000 0.828 118 A CB -0.562 18.471 19.000 0.054 0.000 0.749 118 A HN 0.295 nan 8.150 nan 0.000 0.511 119 L N -0.533 120.730 121.223 0.067 0.000 2.999 119 L HA 0.203 4.543 4.340 -0.000 0.000 0.263 119 L C 0.718 177.605 176.870 0.029 0.000 1.320 119 L CA -0.171 54.714 54.840 0.076 0.000 0.913 119 L CB 0.599 42.716 42.059 0.096 0.000 1.296 119 L HN 0.172 nan 8.230 nan 0.000 0.546 120 S N -0.958 114.746 115.700 0.007 0.000 2.540 120 S HA 0.153 4.623 4.470 -0.000 0.000 0.218 120 S C 1.534 176.092 174.600 -0.070 0.000 0.977 120 S CA -0.089 58.098 58.200 -0.021 0.000 0.918 120 S CB 0.422 63.616 63.200 -0.011 0.000 0.806 120 S HN 0.405 nan 8.310 nan 0.000 0.496 121 K N 0.667 121.020 120.400 -0.078 0.000 2.172 121 K HA 0.185 4.505 4.320 -0.000 0.000 0.203 121 K C 0.130 176.393 176.600 -0.562 0.000 1.040 121 K CA 0.637 56.786 56.287 -0.230 0.000 0.974 121 K CB 0.208 32.709 32.500 0.002 0.000 0.857 121 K HN 0.253 nan 8.250 nan 0.000 0.464 122 H N -0.383 118.702 119.070 0.025 0.000 2.712 122 H HA 0.185 4.741 4.556 -0.000 0.000 0.226 122 H C -2.317 172.998 175.328 -0.020 0.000 1.422 122 H CA -1.532 54.520 56.048 0.007 0.000 1.270 122 H CB 1.196 30.967 29.762 0.015 0.000 1.891 122 H HN -0.001 nan 8.280 nan 0.000 0.518 123 P HA -0.275 nan 4.420 nan 0.000 0.222 123 P C 1.337 178.622 177.300 -0.026 0.000 1.159 123 P CA 1.808 64.909 63.100 0.002 0.000 0.920 123 P CB 0.450 32.146 31.700 -0.006 0.000 0.793 124 E N -1.080 119.105 120.200 -0.024 0.000 2.236 124 E HA -0.255 4.095 4.350 -0.000 0.000 0.205 124 E C 1.953 178.460 176.600 -0.154 0.000 1.028 124 E CA 1.401 57.754 56.400 -0.077 0.000 0.827 124 E CB -0.584 29.079 29.700 -0.060 0.000 0.735 124 E HN 0.301 nan 8.360 nan 0.000 0.470 125 R N 0.145 120.522 120.500 -0.205 0.000 2.062 125 R HA 0.048 4.388 4.340 -0.000 0.000 0.226 125 R C 2.474 178.543 176.300 -0.385 0.000 1.125 125 R CA 0.963 56.750 56.100 -0.523 0.000 0.966 125 R CB -1.168 28.711 30.300 -0.702 0.000 0.861 125 R HN 0.166 nan 8.270 nan 0.000 0.433 126 V N 2.046 121.831 119.914 -0.216 0.000 2.311 126 V HA -0.302 3.818 4.120 -0.000 0.000 0.256 126 V C 2.297 178.328 176.094 -0.105 0.000 1.077 126 V CA 1.869 64.079 62.300 -0.150 0.000 1.067 126 V CB -0.552 31.231 31.823 -0.066 0.000 0.659 126 V HN 0.076 nan 8.190 nan 0.000 0.451 127 I N -0.313 120.202 120.570 -0.091 0.000 2.130 127 I HA -0.164 4.006 4.170 -0.000 0.000 0.232 127 I C 2.499 178.605 176.117 -0.018 0.000 1.064 127 I CA 1.704 62.971 61.300 -0.056 0.000 1.338 127 I CB -0.878 37.080 38.000 -0.069 0.000 1.084 127 I HN 0.326 nan 8.210 nan 0.000 0.404 128 E N 0.030 120.206 120.200 -0.040 0.000 2.172 128 E HA -0.309 4.041 4.350 -0.000 0.000 0.213 128 E C 1.251 178.099 176.600 0.413 0.000 1.051 128 E CA 1.949 58.413 56.400 0.107 0.000 0.860 128 E CB -0.206 29.496 29.700 0.004 0.000 0.755 128 E HN 0.656 nan 8.360 nan 0.000 0.462 129 H N -2.330 116.761 119.070 0.035 0.000 2.605 129 H HA 0.391 4.947 4.556 -0.000 0.000 0.308 129 H C 0.391 175.658 175.328 -0.101 0.000 1.080 129 H CA -0.075 55.942 56.048 -0.053 0.000 1.119 129 H CB 0.728 30.351 29.762 -0.232 0.000 1.479 129 H HN 0.172 nan 8.280 nan 0.000 0.537 130 A N -0.066 122.806 122.820 0.085 0.000 2.530 130 A HA 0.158 4.478 4.320 -0.000 0.000 0.214 130 A C 1.432 179.053 177.584 0.062 0.000 1.352 130 A CA -0.013 52.040 52.037 0.028 0.000 1.035 130 A CB 0.364 19.360 19.000 -0.005 0.000 1.296 130 A HN 0.201 nan 8.150 nan 0.000 0.563 131 V N -1.266 118.726 119.914 0.130 0.000 2.690 131 V HA 0.077 4.197 4.120 -0.000 0.000 0.240 131 V C 1.884 178.117 176.094 0.230 0.000 1.078 131 V CA 0.923 63.309 62.300 0.144 0.000 1.102 131 V CB -0.716 31.179 31.823 0.121 0.000 0.800 131 V HN 0.489 nan 8.190 nan 0.000 0.479 132 F N 2.547 122.548 119.950 0.085 0.000 2.411 132 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 132 F C 1.936 177.645 175.800 -0.151 0.000 1.077 132 F CA 1.123 58.988 58.000 -0.224 0.000 1.439 132 F CB -0.969 37.508 39.000 -0.872 0.000 1.085 132 F HN 0.179 nan 8.300 nan 0.000 0.564 133 G N -0.683 108.171 108.800 0.090 0.000 2.411 133 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.213 133 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.213 133 G C 1.487 176.392 174.900 0.008 0.000 1.166 133 G CA 0.122 45.217 45.100 -0.008 0.000 0.802 133 G HN 0.314 nan 8.290 nan 0.000 0.533 134 M N 0.650 120.275 119.600 0.041 0.000 2.633 134 M HA 0.348 4.828 4.480 -0.000 0.000 0.226 134 M C -0.237 176.086 176.300 0.038 0.000 1.137 134 M CA 0.380 55.696 55.300 0.027 0.000 1.020 134 M CB -0.002 32.612 32.600 0.023 0.000 1.675 134 M HN -0.012 nan 8.290 nan 0.000 0.500 135 L N -0.066 121.199 121.223 0.069 0.000 2.342 135 L HA 0.538 4.878 4.340 -0.000 0.000 0.271 135 L C -2.137 174.758 176.870 0.041 0.000 1.008 135 L CA -2.248 52.639 54.840 0.078 0.000 0.818 135 L CB 1.426 43.587 42.059 0.170 0.000 1.296 135 L HN -0.168 nan 8.230 nan 0.000 0.427 136 P HA -0.118 nan 4.420 nan 0.000 0.265 136 P C -0.410 176.869 177.300 -0.035 0.000 1.167 136 P CA 0.307 63.403 63.100 -0.007 0.000 0.760 136 P CB 0.412 32.112 31.700 0.000 0.000 0.783 137 K N 1.836 122.189 120.400 -0.079 0.000 2.500 137 K HA 0.202 4.522 4.320 -0.000 0.000 0.206 137 K C 0.477 177.007 176.600 -0.117 0.000 1.034 137 K CA -0.189 56.009 56.287 -0.149 0.000 1.179 137 K CB -0.157 32.254 32.500 -0.148 0.000 0.884 137 K HN 0.642 nan 8.250 nan 0.000 0.493 138 G N -0.173 108.588 108.800 -0.065 0.000 2.537 138 G HA2 0.185 4.145 3.960 -0.000 0.000 0.323 138 G HA3 0.185 4.145 3.960 -0.000 0.000 0.323 138 G C 0.169 175.056 174.900 -0.021 0.000 1.207 138 G CA -0.664 44.408 45.100 -0.046 0.000 0.976 138 G HN 0.127 nan 8.290 nan 0.000 0.487 139 R N -0.646 119.844 120.500 -0.016 0.000 2.293 139 R HA -0.347 3.993 4.340 -0.000 0.000 0.245 139 R C 2.446 178.757 176.300 0.019 0.000 1.105 139 R CA 2.680 58.781 56.100 0.001 0.000 0.916 139 R CB -0.595 29.704 30.300 -0.000 0.000 0.963 139 R HN 0.769 nan 8.270 nan 0.000 0.429 140 Q N -0.353 119.455 119.800 0.013 0.000 2.046 140 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 140 Q C 2.136 178.160 176.000 0.039 0.000 0.975 140 Q CA 1.712 57.525 55.803 0.018 0.000 0.836 140 Q CB -0.378 28.363 28.738 0.004 0.000 0.896 140 Q HN 0.449 nan 8.270 nan 0.000 0.428 141 G N 1.214 110.036 108.800 0.036 0.000 2.631 141 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.219 141 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.219 141 G C 1.390 176.402 174.900 0.187 0.000 1.214 141 G CA 1.282 46.427 45.100 0.075 0.000 0.785 141 G HN 0.373 nan 8.290 nan 0.000 0.596 142 R N 0.500 121.084 120.500 0.140 0.000 2.154 142 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 142 R C 3.065 179.549 176.300 0.306 0.000 1.121 142 R CA 1.741 58.004 56.100 0.272 0.000 0.915 142 R CB -0.911 29.454 30.300 0.108 0.000 0.856 142 R HN 0.362 nan 8.270 nan 0.000 0.431 143 A N 1.150 124.057 122.820 0.145 0.000 1.984 143 A HA -0.329 3.991 4.320 -0.000 0.000 0.224 143 A C 2.229 179.843 177.584 0.051 0.000 1.256 143 A CA 2.472 54.559 52.037 0.084 0.000 0.679 143 A CB -0.787 18.238 19.000 0.042 0.000 0.829 143 A HN 0.360 nan 8.150 nan 0.000 0.483 144 M N -2.578 117.060 119.600 0.063 0.000 2.149 144 M HA -0.200 4.280 4.480 -0.000 0.000 0.261 144 M C 2.118 178.356 176.300 -0.103 0.000 1.064 144 M CA 1.965 57.255 55.300 -0.018 0.000 1.102 144 M CB -0.569 32.045 32.600 0.024 0.000 1.369 144 M HN 0.614 nan 8.290 nan 0.000 0.408 145 H N 0.452 119.309 119.070 -0.356 0.000 2.518 145 H HA -0.087 4.469 4.556 -0.000 0.000 0.292 145 H C 1.779 176.863 175.328 -0.407 0.000 1.068 145 H CA 1.557 57.144 56.048 -0.769 0.000 1.275 145 H CB -0.254 28.286 29.762 -2.036 0.000 1.375 145 H HN 0.276 nan 8.280 nan 0.000 0.563 146 T N 0.033 114.486 114.554 -0.169 0.000 2.580 146 T HA -0.204 4.146 4.350 -0.000 0.000 0.265 146 T C 1.910 176.537 174.700 -0.122 0.000 1.063 146 T CA 1.779 63.821 62.100 -0.096 0.000 1.170 146 T CB -0.105 68.756 68.868 -0.011 0.000 0.863 146 T HN 0.469 nan 8.240 nan 0.000 0.418 147 R N 0.690 121.077 120.500 -0.188 0.000 2.303 147 R HA -0.002 4.338 4.340 -0.000 0.000 0.225 147 R C 0.484 176.628 176.300 -0.260 0.000 1.114 147 R CA 0.185 56.129 56.100 -0.259 0.000 1.007 147 R CB -0.565 29.281 30.300 -0.757 0.000 0.861 147 R HN 0.236 nan 8.270 nan 0.000 0.471 148 L N 2.026 123.052 121.223 -0.327 0.000 2.315 148 L HA 0.137 4.477 4.340 -0.000 0.000 0.283 148 L C -0.653 176.043 176.870 -0.291 0.000 1.089 148 L CA 0.125 54.750 54.840 -0.358 0.000 0.833 148 L CB 0.752 42.456 42.059 -0.591 0.000 1.170 148 L HN -0.131 nan 8.230 nan 0.000 0.442 149 K N 5.968 126.268 120.400 -0.167 0.000 2.646 149 K HA 0.374 4.694 4.320 -0.000 0.000 0.210 149 K C -0.845 175.576 176.600 -0.299 0.000 1.020 149 K CA -0.569 55.623 56.287 -0.159 0.000 1.040 149 K CB 1.425 34.012 32.500 0.145 0.000 1.253 149 K HN 0.435 nan 8.250 nan 0.000 0.532 150 V N 1.743 121.363 119.914 -0.489 0.000 3.336 150 V HA 0.435 4.555 4.120 -0.000 0.000 0.304 150 V C -0.395 175.129 176.094 -0.951 0.000 1.073 150 V CA -0.276 61.758 62.300 -0.445 0.000 1.074 150 V CB 0.208 31.862 31.823 -0.282 0.000 1.161 150 V HN 0.509 nan 8.190 nan 0.000 0.460 151 Y N -1.748 118.530 120.300 -0.036 0.000 2.604 151 Y HA 0.543 5.093 4.550 -0.000 0.000 0.331 151 Y C 0.568 176.451 175.900 -0.028 0.000 1.158 151 Y CA -0.238 57.846 58.100 -0.026 0.000 1.056 151 Y CB 1.760 40.198 38.460 -0.037 0.000 1.330 151 Y HN 0.498 nan 8.280 nan 0.000 0.457 152 A N 0.889 123.795 122.820 0.144 0.000 2.030 152 A HA 0.305 4.625 4.320 -0.000 0.000 0.215 152 A C 1.441 179.061 177.584 0.060 0.000 1.164 152 A CA 1.176 53.256 52.037 0.071 0.000 0.697 152 A CB -0.709 18.323 19.000 0.054 0.000 0.827 152 A HN 0.915 nan 8.150 nan 0.000 0.457 153 G N -0.507 108.339 108.800 0.077 0.000 3.022 153 G HA2 0.413 4.373 3.960 -0.000 0.000 0.157 153 G HA3 0.413 4.373 3.960 -0.000 0.000 0.157 153 G C 0.422 175.302 174.900 -0.033 0.000 1.691 153 G CA 0.869 45.979 45.100 0.016 0.000 1.079 153 G HN 0.408 nan 8.290 nan 0.000 0.549 154 E N -2.868 117.272 120.200 -0.101 0.000 3.581 154 E HA 0.123 4.473 4.350 -0.000 0.000 0.213 154 E C 1.733 178.307 176.600 -0.042 0.000 1.220 154 E CA 0.326 56.676 56.400 -0.083 0.000 1.133 154 E CB -0.872 28.799 29.700 -0.048 0.000 3.030 154 E HN 0.323 nan 8.360 nan 0.000 0.740 155 T N 0.498 115.039 114.554 -0.021 0.000 2.486 155 T HA -0.266 4.084 4.350 -0.000 0.000 0.257 155 T C 1.567 176.323 174.700 0.093 0.000 1.175 155 T CA 2.645 64.808 62.100 0.105 0.000 1.207 155 T CB -0.869 67.915 68.868 -0.139 0.000 0.864 155 T HN 0.343 nan 8.240 nan 0.000 0.405 156 H N 1.503 120.598 119.070 0.042 0.000 2.330 156 H HA -0.072 4.484 4.556 -0.000 0.000 0.290 156 H C -0.092 175.170 175.328 -0.111 0.000 1.111 156 H CA 2.086 58.120 56.048 -0.022 0.000 1.226 156 H CB -2.401 27.347 29.762 -0.023 0.000 1.355 156 H HN 0.455 nan 8.280 nan 0.000 0.485 157 P HA -0.150 nan 4.420 nan 0.000 0.217 157 P C 1.327 178.343 177.300 -0.473 0.000 1.148 157 P CA 1.406 64.266 63.100 -0.401 0.000 0.834 157 P CB -0.204 31.317 31.700 -0.299 0.000 0.783 158 H N -1.658 117.306 119.070 -0.177 0.000 2.568 158 H HA 0.040 4.596 4.556 -0.000 0.000 0.281 158 H C 1.691 176.928 175.328 -0.151 0.000 1.028 158 H CA 0.885 56.850 56.048 -0.138 0.000 1.199 158 H CB -0.250 29.463 29.762 -0.082 0.000 1.352 158 H HN 0.191 nan 8.280 nan 0.000 0.605 159 S N 0.333 115.975 115.700 -0.097 0.000 2.388 159 S HA 0.059 4.529 4.470 -0.000 0.000 0.223 159 S C 1.965 176.470 174.600 -0.158 0.000 1.034 159 S CA 0.448 58.591 58.200 -0.095 0.000 0.963 159 S CB 0.140 63.300 63.200 -0.067 0.000 0.827 159 S HN 0.459 nan 8.310 nan 0.000 0.481 160 A N 1.550 124.199 122.820 -0.284 0.000 2.305 160 A HA 0.248 4.568 4.320 -0.000 0.000 0.236 160 A C -0.125 177.348 177.584 -0.185 0.000 1.392 160 A CA -0.009 51.885 52.037 -0.238 0.000 1.205 160 A CB -0.540 18.235 19.000 -0.375 0.000 0.881 160 A HN 0.529 nan 8.150 nan 0.000 0.558 161 Q N -0.863 118.824 119.800 -0.188 0.000 2.331 161 Q HA 0.371 4.711 4.340 -0.000 0.000 0.249 161 Q C -0.641 175.230 176.000 -0.216 0.000 0.913 161 Q CA -0.325 55.343 55.803 -0.224 0.000 0.874 161 Q CB 1.626 30.274 28.738 -0.149 0.000 1.384 161 Q HN 0.324 nan 8.270 nan 0.000 0.427 162 K N 0.370 120.589 120.400 -0.302 0.000 2.517 162 K HA 0.166 4.486 4.320 -0.000 0.000 0.210 162 K C -1.534 174.905 176.600 -0.268 0.000 1.166 162 K CA -0.335 55.813 56.287 -0.231 0.000 1.030 162 K CB 0.720 33.106 32.500 -0.189 0.000 0.974 162 K HN 0.493 nan 8.250 nan 0.000 0.585 163 P HA 0.147 nan 4.420 nan 0.000 0.288 163 P C -0.195 176.977 177.300 -0.214 0.000 1.333 163 P CA -0.078 62.805 63.100 -0.360 0.000 0.806 163 P CB 0.247 31.576 31.700 -0.619 0.000 2.004 164 Q N -0.039 119.675 119.800 -0.144 0.000 2.205 164 Q HA 0.459 4.799 4.340 -0.000 0.000 0.249 164 Q C -0.133 175.919 176.000 0.086 0.000 0.948 164 Q CA -0.416 55.406 55.803 0.032 0.000 0.895 164 Q CB 1.798 30.625 28.738 0.149 0.000 1.249 164 Q HN 0.302 nan 8.270 nan 0.000 0.458 165 V N -1.603 118.374 119.914 0.105 0.000 3.214 165 V HA 0.287 4.407 4.120 -0.000 0.000 0.433 165 V C -0.309 175.855 176.094 0.117 0.000 1.469 165 V CA -0.559 61.822 62.300 0.134 0.000 1.825 165 V CB -0.151 31.735 31.823 0.105 0.000 1.245 165 V HN 0.562 nan 8.190 nan 0.000 0.637 166 L N 1.396 122.692 121.223 0.121 0.000 2.565 166 L HA 0.290 4.630 4.340 -0.000 0.000 0.275 166 L C 0.859 177.781 176.870 0.087 0.000 1.137 166 L CA 0.316 55.210 54.840 0.089 0.000 0.915 166 L CB 0.214 42.324 42.059 0.084 0.000 1.232 166 L HN 0.454 nan 8.230 nan 0.000 0.473 167 K N 2.634 123.079 120.400 0.076 0.000 2.110 167 K HA 0.020 4.340 4.320 -0.000 0.000 0.260 167 K C 1.000 177.632 176.600 0.054 0.000 1.126 167 K CA -0.145 56.186 56.287 0.073 0.000 1.005 167 K CB 0.141 32.684 32.500 0.072 0.000 1.336 167 K HN 0.624 nan 8.250 nan 0.000 0.369 168 T N 1.106 115.690 114.554 0.049 0.000 3.500 168 T HA -0.029 4.321 4.350 -0.000 0.000 0.244 168 T C 0.380 175.095 174.700 0.025 0.000 0.962 168 T CA -0.714 61.406 62.100 0.033 0.000 0.932 168 T CB -0.343 68.537 68.868 0.021 0.000 1.096 168 T HN 0.620 nan 8.240 nan 0.000 0.617 169 Q N 0.927 120.745 119.800 0.029 0.000 2.804 169 Q HA -0.055 4.285 4.340 -0.000 0.000 0.397 169 Q C -1.766 174.243 176.000 0.015 0.000 1.225 169 Q CA 0.148 55.965 55.803 0.023 0.000 1.129 169 Q CB -0.211 28.542 28.738 0.025 0.000 1.182 169 Q HN 0.210 nan 8.270 nan 0.000 0.478 170 P HA -0.213 nan 4.420 nan 0.000 0.230 170 P C -0.353 176.953 177.300 0.010 0.000 0.853 170 P CA 1.479 64.583 63.100 0.006 0.000 1.096 170 P CB 0.073 31.776 31.700 0.005 0.000 0.677 171 L N 0.000 121.230 121.223 0.011 0.000 2.949 171 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 171 L CA 0.000 54.848 54.840 0.014 0.000 0.813 171 L CB 0.000 42.067 42.059 0.013 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502