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 3hjk_1_B DATA FIRST_RESID 45 DATA SEQUENCE YDIMGYLIQI MNRPNPQVEL GPVDTSCALV LCDLKQKDTP IVYASEAFLY DATA SEQUENCE MTGYSNAEVL GRNCRFLQSP DGMVKPKSTR KYVDSNTINT MRKAIDRNAE DATA SEQUENCE VQVEVVNFKK NGQRFVNFLT MIPVRDETGE YRYSMGFQCE 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 45 Y HA 0.000 nan 4.550 nan 0.000 0.201 45 Y C 0.000 175.709 175.900 -0.319 0.000 1.272 45 Y CA 0.000 57.978 58.100 -0.204 0.000 1.940 45 Y CB 0.000 38.316 38.460 -0.240 0.000 1.050 46 D N 2.832 123.035 120.400 -0.327 0.000 2.801 46 D HA 0.184 4.825 4.640 0.002 0.000 0.232 46 D C 1.063 176.944 176.300 -0.699 0.000 1.128 46 D CA 0.271 53.941 54.000 -0.550 0.000 1.003 46 D CB 0.067 40.454 40.800 -0.688 0.000 1.110 46 D HN 0.463 nan 8.370 nan 0.000 0.477 47 I N 0.799 121.131 120.570 -0.397 0.000 2.163 47 I HA -0.301 3.870 4.170 0.002 0.000 0.243 47 I C 2.230 178.251 176.117 -0.160 0.000 1.085 47 I CA 1.106 62.238 61.300 -0.281 0.000 1.347 47 I CB -0.679 37.031 38.000 -0.483 0.000 1.044 47 I HN 0.424 nan 8.210 nan 0.000 0.408 48 M N 0.268 119.770 119.600 -0.163 0.000 2.117 48 M HA -0.115 4.366 4.480 0.002 0.000 0.262 48 M C 2.382 178.635 176.300 -0.079 0.000 1.065 48 M CA 1.963 57.215 55.300 -0.079 0.000 1.114 48 M CB -0.925 31.633 32.600 -0.070 0.000 1.361 48 M HN 0.330 nan 8.290 nan 0.000 0.408 49 G N -0.501 108.188 108.800 -0.186 0.000 2.440 49 G HA2 -0.237 3.724 3.960 0.002 0.000 0.218 49 G HA3 -0.237 3.724 3.960 0.002 0.000 0.218 49 G C 1.070 175.943 174.900 -0.046 0.000 1.154 49 G CA 0.873 45.871 45.100 -0.171 0.000 0.767 49 G HN 0.347 nan 8.290 nan 0.000 0.552 50 Y N 0.453 120.756 120.300 0.005 0.000 2.314 50 Y HA 0.153 4.705 4.550 0.003 0.000 0.293 50 Y C 2.740 178.683 175.900 0.072 0.000 1.129 50 Y CA -0.014 58.107 58.100 0.036 0.000 1.201 50 Y CB -0.634 37.828 38.460 0.004 0.000 0.999 50 Y HN 0.092 nan 8.280 nan 0.000 0.541 51 L N -0.808 120.542 121.223 0.211 0.000 2.056 51 L HA -0.204 4.137 4.340 0.002 0.000 0.207 51 L C 2.215 179.170 176.870 0.141 0.000 1.078 51 L CA 1.200 56.161 54.840 0.201 0.000 0.749 51 L CB -0.575 41.583 42.059 0.165 0.000 0.901 51 L HN 0.171 nan 8.230 nan 0.000 0.433 52 I N -0.557 120.073 120.570 0.101 0.000 2.179 52 I HA -0.327 3.845 4.170 0.002 0.000 0.242 52 I C 2.743 178.913 176.117 0.089 0.000 1.088 52 I CA 1.306 62.650 61.300 0.073 0.000 1.357 52 I CB -0.330 37.696 38.000 0.044 0.000 1.051 52 I HN 0.395 nan 8.210 nan 0.000 0.409 53 Q N 1.381 121.257 119.800 0.125 0.000 2.030 53 Q HA -0.241 4.100 4.340 0.002 0.000 0.204 53 Q C 2.386 178.460 176.000 0.123 0.000 0.986 53 Q CA 2.004 57.889 55.803 0.137 0.000 0.843 53 Q CB -0.106 28.757 28.738 0.209 0.000 0.904 53 Q HN 0.505 nan 8.270 nan 0.000 0.420 54 I N 0.241 120.898 120.570 0.145 0.000 2.208 54 I HA -0.328 3.843 4.170 0.002 0.000 0.245 54 I C 2.452 178.603 176.117 0.056 0.000 1.097 54 I CA 1.241 62.608 61.300 0.113 0.000 1.363 54 I CB -0.176 37.918 38.000 0.157 0.000 1.051 54 I HN 0.369 nan 8.210 nan 0.000 0.413 55 M N -0.393 119.238 119.600 0.053 0.000 2.394 55 M HA -0.120 4.361 4.480 0.002 0.000 0.264 55 M C 1.116 177.431 176.300 0.027 0.000 1.073 55 M CA 1.234 56.548 55.300 0.023 0.000 1.111 55 M CB -0.254 32.361 32.600 0.026 0.000 1.401 55 M HN 0.258 nan 8.290 nan 0.000 0.448 56 N N 1.053 119.778 118.700 0.041 0.000 2.235 56 N HA 0.062 4.803 4.740 0.002 0.000 0.209 56 N C -0.327 175.208 175.510 0.041 0.000 1.122 56 N CA -0.080 52.993 53.050 0.037 0.000 0.845 56 N CB 0.412 38.923 38.487 0.040 0.000 1.004 56 N HN 0.452 nan 8.380 nan 0.000 0.499 57 R N 1.920 122.448 120.500 0.047 0.000 2.401 57 R HA 0.178 4.520 4.340 0.002 0.000 0.299 57 R C -1.534 174.789 176.300 0.038 0.000 1.064 57 R CA -0.858 55.274 56.100 0.054 0.000 1.000 57 R CB 0.303 30.644 30.300 0.068 0.000 0.973 57 R HN -0.078 nan 8.270 nan 0.000 0.438 58 P HA -0.185 nan 4.420 nan 0.000 0.216 58 P C -0.455 176.861 177.300 0.026 0.000 1.150 58 P CA 1.230 64.347 63.100 0.028 0.000 0.837 58 P CB 0.131 31.848 31.700 0.027 0.000 0.786 59 N N 0.521 119.240 118.700 0.032 0.000 2.886 59 N HA 0.218 4.959 4.740 0.002 0.000 0.285 59 N C -2.493 173.031 175.510 0.024 0.000 1.706 59 N CA -1.236 51.830 53.050 0.027 0.000 0.904 59 N CB 0.698 39.203 38.487 0.030 0.000 1.224 59 N HN 0.314 nan 8.380 nan 0.000 0.488 60 P HA 0.090 nan 4.420 nan 0.000 0.267 60 P C 0.273 177.574 177.300 0.002 0.000 1.209 60 P CA 0.029 63.133 63.100 0.006 0.000 0.763 60 P CB 1.382 33.081 31.700 -0.002 0.000 0.816 61 Q N 1.231 121.029 119.800 -0.002 0.000 2.360 61 Q HA 0.191 4.532 4.340 0.002 0.000 0.202 61 Q C 0.189 176.186 176.000 -0.004 0.000 0.915 61 Q CA 0.206 56.007 55.803 -0.002 0.000 0.943 61 Q CB 0.615 29.350 28.738 -0.005 0.000 1.064 61 Q HN 0.299 nan 8.270 nan 0.000 0.511 62 V N 1.156 121.063 119.914 -0.012 0.000 2.777 62 V HA 0.195 4.316 4.120 0.002 0.000 0.306 62 V C -0.943 175.137 176.094 -0.023 0.000 1.112 62 V CA -0.898 61.395 62.300 -0.011 0.000 0.917 62 V CB 2.531 34.340 31.823 -0.024 0.000 1.018 62 V HN 0.001 nan 8.190 nan 0.000 0.426 63 E N 2.791 122.987 120.200 -0.007 0.000 2.259 63 E HA 0.361 4.712 4.350 0.002 0.000 0.281 63 E C 0.140 176.721 176.600 -0.032 0.000 1.037 63 E CA -0.202 56.189 56.400 -0.016 0.000 0.854 63 E CB 1.564 31.265 29.700 0.002 0.000 1.051 63 E HN 0.508 nan 8.360 nan 0.000 0.409 64 L N 2.392 123.567 121.223 -0.079 0.000 2.577 64 L HA 0.372 4.713 4.340 0.002 0.000 0.225 64 L C 0.826 177.639 176.870 -0.095 0.000 1.053 64 L CA 1.414 56.171 54.840 -0.139 0.000 0.866 64 L CB -0.123 41.756 42.059 -0.301 0.000 1.132 64 L HN 0.768 nan 8.230 nan 0.000 0.486 65 G N 0.206 108.966 108.800 -0.067 0.000 2.693 65 G HA2 -0.185 3.776 3.960 0.002 0.000 0.226 65 G HA3 -0.185 3.776 3.960 0.002 0.000 0.226 65 G C -2.389 172.484 174.900 -0.046 0.000 1.354 65 G CA -0.335 44.743 45.100 -0.037 0.000 0.873 65 G HN 0.225 nan 8.290 nan 0.000 0.562 66 P HA 0.513 nan 4.420 nan 0.000 0.271 66 P C 0.018 177.317 177.300 -0.002 0.000 1.218 66 P CA 0.496 63.593 63.100 -0.006 0.000 0.780 66 P CB 1.300 33.007 31.700 0.012 0.000 0.901 67 V N -0.934 118.992 119.914 0.020 0.000 3.114 67 V HA 0.827 4.949 4.120 0.002 0.000 0.308 67 V C -0.925 175.245 176.094 0.126 0.000 1.168 67 V CA -0.950 61.397 62.300 0.077 0.000 1.015 67 V CB 2.139 34.001 31.823 0.065 0.000 1.050 67 V HN 0.733 nan 8.190 nan 0.000 0.433 68 D N -0.564 119.932 120.400 0.161 0.000 2.825 68 D HA 0.370 5.011 4.640 0.002 0.000 0.327 68 D C 0.706 177.097 176.300 0.151 0.000 1.277 68 D CA 0.289 54.370 54.000 0.136 0.000 0.950 68 D CB 0.905 41.760 40.800 0.091 0.000 1.438 68 D HN 0.762 nan 8.370 nan 0.000 0.526 69 T N -2.822 111.802 114.554 0.117 0.000 3.160 69 T HA -0.002 4.349 4.350 0.002 0.000 0.257 69 T C 1.430 176.204 174.700 0.123 0.000 1.147 69 T CA 1.003 63.179 62.100 0.125 0.000 1.064 69 T CB -0.706 68.228 68.868 0.110 0.000 0.949 69 T HN 0.448 nan 8.240 nan 0.000 0.526 70 S N 0.531 116.297 115.700 0.110 0.000 2.561 70 S HA 0.069 4.541 4.470 0.002 0.000 0.225 70 S C 1.257 175.927 174.600 0.118 0.000 0.977 70 S CA -0.169 58.091 58.200 0.101 0.000 0.926 70 S CB -1.404 61.846 63.200 0.083 0.000 0.769 70 S HN 0.867 nan 8.310 nan 0.000 0.533 71 C N 0.921 120.305 119.300 0.139 0.000 2.325 71 C HA 0.917 5.379 4.460 0.002 0.000 0.370 71 C C 0.654 175.737 174.990 0.156 0.000 1.217 71 C CA -0.942 58.169 59.018 0.155 0.000 2.254 71 C CB 0.293 28.150 27.740 0.195 0.000 2.282 71 C HN 0.512 nan 8.230 nan 0.000 0.564 72 A N 2.014 124.932 122.820 0.164 0.000 2.396 72 A HA 0.619 4.941 4.320 0.002 0.000 0.279 72 A C -0.340 177.328 177.584 0.141 0.000 1.165 72 A CA -0.110 52.044 52.037 0.195 0.000 0.824 72 A CB -0.673 18.451 19.000 0.205 0.000 1.100 72 A HN 1.645 nan 8.150 nan 0.000 0.516 73 L N 1.324 122.569 121.223 0.037 0.000 2.479 73 L HA 0.939 5.280 4.340 0.002 0.000 0.255 73 L C -0.560 176.119 176.870 -0.318 0.000 1.026 73 L CA -1.000 53.710 54.840 -0.216 0.000 0.842 73 L CB 1.528 43.361 42.059 -0.378 0.000 1.444 73 L HN 0.931 nan 8.230 nan 0.000 0.409 74 V N -0.732 118.929 119.914 -0.421 0.000 3.114 74 V HA 0.842 4.963 4.120 0.002 0.000 0.308 74 V C -1.582 174.351 176.094 -0.268 0.000 1.168 74 V CA -0.761 61.284 62.300 -0.425 0.000 1.015 74 V CB 1.912 33.309 31.823 -0.709 0.000 1.050 74 V HN 1.046 nan 8.190 nan 0.000 0.433 75 L N 2.551 123.666 121.223 -0.181 0.000 2.356 75 L HA 0.879 5.220 4.340 0.002 0.000 0.277 75 L C -0.524 176.236 176.870 -0.184 0.000 0.996 75 L CA 0.203 54.927 54.840 -0.193 0.000 0.822 75 L CB 1.188 43.087 42.059 -0.266 0.000 1.256 75 L HN 1.039 nan 8.230 nan 0.000 0.413 76 C N 2.537 121.780 119.300 -0.094 0.000 2.435 76 C HA 0.482 4.943 4.460 0.002 0.000 0.333 76 C C -0.338 174.718 174.990 0.110 0.000 1.202 76 C CA -0.791 58.209 59.018 -0.030 0.000 1.830 76 C CB 1.463 29.174 27.740 -0.047 0.000 2.326 76 C HN 0.710 nan 8.230 nan 0.000 0.507 77 D N 1.757 122.229 120.400 0.121 0.000 2.380 77 D HA 0.239 4.880 4.640 0.002 0.000 0.230 77 D C 0.825 177.131 176.300 0.010 0.000 1.154 77 D CA -0.040 54.050 54.000 0.150 0.000 0.859 77 D CB 0.778 41.686 40.800 0.180 0.000 1.045 77 D HN 0.489 nan 8.370 nan 0.000 0.495 78 L N 2.834 124.018 121.223 -0.065 0.000 2.362 78 L HA -0.087 4.254 4.340 0.002 0.000 0.219 78 L C 1.580 178.411 176.870 -0.065 0.000 1.134 78 L CA 0.824 55.623 54.840 -0.067 0.000 0.807 78 L CB -0.014 41.995 42.059 -0.083 0.000 0.927 78 L HN 0.070 nan 8.230 nan 0.000 0.447 79 K N -0.268 120.079 120.400 -0.088 0.000 2.410 79 K HA 0.200 4.521 4.320 0.002 0.000 0.200 79 K C -0.072 176.516 176.600 -0.019 0.000 1.023 79 K CA 0.172 56.424 56.287 -0.058 0.000 1.149 79 K CB 0.292 32.741 32.500 -0.085 0.000 0.859 79 K HN 0.246 nan 8.250 nan 0.000 0.514 80 Q N 0.103 119.902 119.800 -0.001 0.000 2.351 80 Q HA 0.248 4.589 4.340 0.002 0.000 0.273 80 Q C -0.750 175.257 176.000 0.013 0.000 1.077 80 Q CA -1.120 54.694 55.803 0.018 0.000 0.843 80 Q CB 2.002 30.767 28.738 0.045 0.000 1.367 80 Q HN -0.104 nan 8.270 nan 0.000 0.449 81 K N 1.396 121.805 120.400 0.015 0.000 2.466 81 K HA -0.160 4.161 4.320 0.002 0.000 0.278 81 K C -0.346 176.261 176.600 0.013 0.000 1.048 81 K CA 0.799 57.093 56.287 0.011 0.000 1.088 81 K CB 0.006 32.514 32.500 0.013 0.000 0.884 81 K HN 0.614 nan 8.250 nan 0.000 0.478 82 D N 2.786 123.191 120.400 0.008 0.000 2.945 82 D HA -0.212 4.429 4.640 0.002 0.000 0.225 82 D C -0.775 175.530 176.300 0.008 0.000 1.158 82 D CA 1.701 55.706 54.000 0.009 0.000 0.805 82 D CB -1.588 39.221 40.800 0.015 0.000 1.098 82 D HN 0.918 nan 8.370 nan 0.000 0.426 83 T N -0.874 113.683 114.554 0.004 0.000 3.219 83 T HA -0.193 4.158 4.350 0.002 0.000 0.433 83 T C -2.371 172.332 174.700 0.006 0.000 0.771 83 T CA 0.494 62.595 62.100 0.001 0.000 2.178 83 T CB -0.203 68.657 68.868 -0.013 0.000 1.666 83 T HN 0.370 nan 8.240 nan 0.000 0.607 84 P HA 0.335 nan 4.420 nan 0.000 0.275 84 P C 0.483 177.781 177.300 -0.003 0.000 1.227 84 P CA -0.590 62.521 63.100 0.019 0.000 0.781 84 P CB 0.629 32.346 31.700 0.029 0.000 0.906 85 I N 3.086 123.644 120.570 -0.020 0.000 2.587 85 I HA -0.068 4.103 4.170 0.002 0.000 0.284 85 I C 1.732 177.800 176.117 -0.082 0.000 1.134 85 I CA 0.179 61.429 61.300 -0.082 0.000 1.410 85 I CB 0.705 38.647 38.000 -0.096 0.000 1.392 85 I HN 0.230 nan 8.210 nan 0.000 0.545 86 V N 4.292 124.114 119.914 -0.153 0.000 3.528 86 V HA 0.272 4.393 4.120 0.002 0.000 0.294 86 V C -0.227 175.732 176.094 -0.226 0.000 1.404 86 V CA -0.078 62.113 62.300 -0.182 0.000 1.065 86 V CB -0.576 31.072 31.823 -0.290 0.000 0.904 86 V HN 0.704 nan 8.190 nan 0.000 0.435 87 Y N 0.034 120.119 120.300 -0.359 0.000 2.474 87 Y HA 0.738 5.289 4.550 0.002 0.000 0.326 87 Y C -1.046 174.703 175.900 -0.252 0.000 1.160 87 Y CA -0.356 57.578 58.100 -0.277 0.000 1.056 87 Y CB 1.358 39.608 38.460 -0.351 0.000 1.330 87 Y HN 0.219 nan 8.280 nan 0.000 0.447 88 A N 3.839 126.028 122.820 -1.053 0.000 2.398 88 A HA 0.663 4.984 4.320 0.002 0.000 0.301 88 A C -0.719 176.322 177.584 -0.905 0.000 1.041 88 A CA -0.238 51.316 52.037 -0.805 0.000 0.711 88 A CB 0.985 19.766 19.000 -0.365 0.000 1.240 88 A HN 1.155 nan 8.150 nan 0.000 0.420 89 S N 1.345 116.733 115.700 -0.519 0.000 2.600 89 S HA 0.214 4.685 4.470 0.002 0.000 0.265 89 S C 0.655 175.252 174.600 -0.006 0.000 1.325 89 S CA 0.244 58.336 58.200 -0.181 0.000 1.002 89 S CB 0.665 63.903 63.200 0.064 0.000 0.921 89 S HN 0.704 nan 8.310 nan 0.000 0.554 90 E N 0.931 121.157 120.200 0.044 0.000 2.153 90 E HA -0.134 4.217 4.350 0.002 0.000 0.194 90 E C 2.296 178.980 176.600 0.139 0.000 0.988 90 E CA 1.148 57.594 56.400 0.077 0.000 0.811 90 E CB -0.444 29.290 29.700 0.056 0.000 0.746 90 E HN 0.820 nan 8.360 nan 0.000 0.466 91 A N 0.785 123.696 122.820 0.152 0.000 1.933 91 A HA -0.187 4.134 4.320 0.002 0.000 0.218 91 A C 1.912 179.599 177.584 0.172 0.000 1.175 91 A CA 0.985 53.132 52.037 0.183 0.000 0.628 91 A CB -0.606 18.489 19.000 0.158 0.000 0.814 91 A HN 0.348 nan 8.150 nan 0.000 0.444 92 F N 0.564 120.534 119.950 0.032 0.000 2.113 92 F HA -0.068 4.460 4.527 0.002 0.000 0.297 92 F C 1.853 177.690 175.800 0.061 0.000 1.103 92 F CA 1.597 59.609 58.000 0.019 0.000 1.248 92 F CB -0.219 38.765 39.000 -0.026 0.000 0.999 92 F HN 0.128 nan 8.300 nan 0.000 0.475 93 L N -0.887 120.447 121.223 0.184 0.000 2.083 93 L HA -0.242 4.099 4.340 0.002 0.000 0.209 93 L C 2.381 179.301 176.870 0.084 0.000 1.083 93 L CA 1.747 56.665 54.840 0.129 0.000 0.752 93 L CB -1.056 41.104 42.059 0.169 0.000 0.899 93 L HN 0.319 nan 8.230 nan 0.000 0.433 94 Y N 0.258 120.529 120.300 -0.049 0.000 2.220 94 Y HA -0.275 4.276 4.550 0.001 0.000 0.291 94 Y C 2.786 178.606 175.900 -0.134 0.000 1.129 94 Y CA 1.394 59.452 58.100 -0.070 0.000 1.161 94 Y CB 0.103 38.537 38.460 -0.044 0.000 0.997 94 Y HN 0.058 nan 8.280 nan 0.000 0.522 95 M N 0.252 119.662 119.600 -0.317 0.000 2.086 95 M HA -0.205 4.276 4.480 0.002 0.000 0.261 95 M C 2.062 178.067 176.300 -0.492 0.000 1.067 95 M CA 2.620 57.612 55.300 -0.514 0.000 1.116 95 M CB -0.383 31.978 32.600 -0.398 0.000 1.348 95 M HN 0.405 nan 8.290 nan 0.000 0.407 96 T N -3.170 111.148 114.554 -0.393 0.000 3.067 96 T HA 0.249 4.600 4.350 0.002 0.000 0.261 96 T C 1.505 176.160 174.700 -0.075 0.000 1.110 96 T CA 0.847 62.836 62.100 -0.185 0.000 1.113 96 T CB -0.309 68.458 68.868 -0.169 0.000 0.917 96 T HN 0.757 nan 8.240 nan 0.000 0.499 97 G N 0.266 108.998 108.800 -0.114 0.000 2.184 97 G HA2 -0.253 3.708 3.960 0.002 0.000 0.264 97 G HA3 -0.253 3.708 3.960 0.002 0.000 0.264 97 G C -0.106 174.703 174.900 -0.152 0.000 0.975 97 G CA 0.294 45.316 45.100 -0.129 0.000 0.642 97 G HN 0.651 nan 8.290 nan 0.000 0.536 98 Y N 1.426 121.737 120.300 0.018 0.000 2.376 98 Y HA 0.578 5.129 4.550 0.002 0.000 0.325 98 Y C 1.151 177.082 175.900 0.052 0.000 1.199 98 Y CA -0.048 58.082 58.100 0.050 0.000 1.206 98 Y CB 1.563 40.089 38.460 0.110 0.000 1.229 98 Y HN 0.350 nan 8.280 nan 0.000 0.480 99 S N 0.506 116.331 115.700 0.209 0.000 2.693 99 S HA 0.186 4.657 4.470 0.002 0.000 0.276 99 S C 0.866 175.540 174.600 0.124 0.000 1.192 99 S CA -0.755 57.522 58.200 0.128 0.000 0.994 99 S CB 1.014 64.261 63.200 0.078 0.000 1.012 99 S HN 0.779 nan 8.310 nan 0.000 0.550 100 N N 1.017 119.766 118.700 0.081 0.000 2.069 100 N HA -0.137 4.604 4.740 0.002 0.000 0.191 100 N C 1.991 177.523 175.510 0.037 0.000 1.031 100 N CA 1.721 54.803 53.050 0.054 0.000 0.852 100 N CB -1.053 37.452 38.487 0.031 0.000 1.018 100 N HN 0.830 nan 8.380 nan 0.000 0.423 101 A N 1.048 123.887 122.820 0.033 0.000 1.978 101 A HA -0.159 4.162 4.320 0.002 0.000 0.220 101 A C 1.976 179.558 177.584 -0.004 0.000 1.170 101 A CA 1.494 53.541 52.037 0.016 0.000 0.636 101 A CB -0.399 18.613 19.000 0.019 0.000 0.810 101 A HN 0.457 nan 8.150 nan 0.000 0.448 102 E N -0.626 119.580 120.200 0.009 0.000 2.299 102 E HA -0.037 4.314 4.350 0.002 0.000 0.193 102 E C 1.906 178.382 176.600 -0.207 0.000 0.998 102 E CA 1.128 57.498 56.400 -0.050 0.000 0.851 102 E CB -0.034 29.717 29.700 0.085 0.000 0.795 102 E HN 0.671 nan 8.360 nan 0.000 0.492 103 V N -1.442 118.416 119.914 -0.093 0.000 2.788 103 V HA 0.087 4.208 4.120 0.002 0.000 0.241 103 V C 0.798 176.876 176.094 -0.027 0.000 1.083 103 V CA -0.220 62.031 62.300 -0.081 0.000 1.103 103 V CB -0.250 31.711 31.823 0.230 0.000 0.800 103 V HN -0.029 nan 8.190 nan 0.000 0.476 104 L N 2.808 124.021 121.223 -0.016 0.000 2.578 104 L HA 0.498 4.839 4.340 0.002 0.000 0.279 104 L C 1.572 178.435 176.870 -0.012 0.000 1.227 104 L CA 1.977 56.808 54.840 -0.014 0.000 0.900 104 L CB -0.251 41.809 42.059 0.000 0.000 1.144 104 L HN 0.705 nan 8.230 nan 0.000 0.496 105 G N 2.623 111.424 108.800 0.002 0.000 2.199 105 G HA2 -0.267 3.694 3.960 0.002 0.000 0.254 105 G HA3 -0.267 3.694 3.960 0.002 0.000 0.254 105 G C 0.604 175.510 174.900 0.009 0.000 0.982 105 G CA 0.140 45.246 45.100 0.011 0.000 0.632 105 G HN 0.544 nan 8.290 nan 0.000 0.529 106 R N 0.326 120.832 120.500 0.011 0.000 2.598 106 R HA 0.496 4.837 4.340 0.002 0.000 0.279 106 R C 0.033 176.400 176.300 0.112 0.000 0.984 106 R CA -0.778 55.347 56.100 0.042 0.000 0.999 106 R CB 0.758 31.041 30.300 -0.028 0.000 1.114 106 R HN 0.197 nan 8.270 nan 0.000 0.493 107 N N 0.795 119.568 118.700 0.123 0.000 2.530 107 N HA -0.014 4.727 4.740 0.002 0.000 0.273 107 N C 0.243 175.850 175.510 0.162 0.000 1.173 107 N CA -0.181 52.927 53.050 0.096 0.000 0.967 107 N CB 1.039 39.562 38.487 0.060 0.000 1.109 107 N HN 0.582 nan 8.380 nan 0.000 0.453 108 C N 2.694 122.012 119.300 0.031 0.000 2.485 108 C HA -0.020 4.441 4.460 0.002 0.000 0.283 108 C C 2.238 177.051 174.990 -0.296 0.000 1.478 108 C CA 0.034 58.965 59.018 -0.145 0.000 1.741 108 C CB -1.768 25.884 27.740 -0.147 0.000 1.675 108 C HN 0.753 nan 8.230 nan 0.000 0.573 109 R N 1.487 121.924 120.500 -0.105 0.000 2.285 109 R HA -0.116 4.225 4.340 0.002 0.000 0.213 109 R C 1.791 178.048 176.300 -0.072 0.000 1.068 109 R CA 1.532 57.581 56.100 -0.086 0.000 1.004 109 R CB -0.921 29.375 30.300 -0.007 0.000 0.873 109 R HN 0.551 nan 8.270 nan 0.000 0.467 110 F N 0.563 120.516 119.950 0.006 0.000 2.307 110 F HA 0.034 4.562 4.527 0.002 0.000 0.301 110 F C 1.371 177.200 175.800 0.049 0.000 1.076 110 F CA 0.580 58.581 58.000 0.002 0.000 1.383 110 F CB -0.398 38.559 39.000 -0.071 0.000 1.055 110 F HN -0.083 nan 8.300 nan 0.000 0.526 111 L N 0.159 121.028 121.223 -0.591 0.000 2.551 111 L HA -0.041 4.300 4.340 0.002 0.000 0.228 111 L C 1.928 178.813 176.870 0.025 0.000 1.153 111 L CA 0.631 55.325 54.840 -0.245 0.000 0.851 111 L CB -0.723 41.112 42.059 -0.374 0.000 0.959 111 L HN 0.267 nan 8.230 nan 0.000 0.451 112 Q N -1.079 118.751 119.800 0.051 0.000 2.444 112 Q HA 0.047 4.388 4.340 0.002 0.000 0.206 112 Q C 0.454 176.701 176.000 0.412 0.000 0.948 112 Q CA 0.059 55.958 55.803 0.160 0.000 0.946 112 Q CB 0.451 29.232 28.738 0.072 0.000 1.027 112 Q HN 0.205 nan 8.270 nan 0.000 0.513 113 S N -0.230 115.711 115.700 0.401 0.000 2.547 113 S HA 0.308 4.779 4.470 0.002 0.000 0.281 113 S C -2.215 172.437 174.600 0.087 0.000 1.118 113 S CA -1.897 56.442 58.200 0.232 0.000 0.947 113 S CB 1.260 64.546 63.200 0.142 0.000 1.053 113 S HN -0.118 nan 8.310 nan 0.000 0.482 114 P HA -0.072 nan 4.420 nan 0.000 0.226 114 P C 0.163 177.453 177.300 -0.017 0.000 1.146 114 P CA 1.173 64.069 63.100 -0.340 0.000 0.773 114 P CB -0.162 31.111 31.700 -0.711 0.000 0.772 115 D N -2.577 117.841 120.400 0.029 0.000 2.431 115 D HA 0.192 4.833 4.640 0.002 0.000 0.213 115 D C 1.367 177.768 176.300 0.169 0.000 1.130 115 D CA 0.014 54.065 54.000 0.084 0.000 0.834 115 D CB -0.905 39.921 40.800 0.043 0.000 0.985 115 D HN 0.121 nan 8.370 nan 0.000 0.504 116 G N 0.813 109.766 108.800 0.255 0.000 2.187 116 G HA2 -0.285 3.676 3.960 0.002 0.000 0.261 116 G HA3 -0.285 3.676 3.960 0.002 0.000 0.261 116 G C 0.021 175.048 174.900 0.212 0.000 1.000 116 G CA 0.554 45.853 45.100 0.333 0.000 0.718 116 G HN 0.294 nan 8.290 nan 0.000 0.519 117 M N 0.532 120.219 119.600 0.146 0.000 2.055 117 M HA 0.516 4.997 4.480 0.002 0.000 0.346 117 M C -0.373 175.979 176.300 0.086 0.000 1.074 117 M CA -0.558 54.799 55.300 0.096 0.000 1.009 117 M CB 1.256 33.892 32.600 0.060 0.000 1.423 117 M HN -0.030 nan 8.290 nan 0.000 0.410 118 V N 4.477 124.447 119.914 0.094 0.000 2.445 118 V HA 0.331 4.452 4.120 0.002 0.000 0.283 118 V C -0.005 176.120 176.094 0.052 0.000 1.014 118 V CA -1.103 61.239 62.300 0.070 0.000 0.852 118 V CB 1.759 33.633 31.823 0.085 0.000 1.021 118 V HN 0.582 nan 8.190 nan 0.000 0.435 119 K N 4.478 124.896 120.400 0.031 0.000 2.270 119 K HA 0.420 4.741 4.320 0.002 0.000 0.276 119 K C -2.537 174.073 176.600 0.017 0.000 1.023 119 K CA -2.197 54.103 56.287 0.022 0.000 0.955 119 K CB 0.968 33.475 32.500 0.012 0.000 0.975 119 K HN 0.293 nan 8.250 nan 0.000 0.471 120 P HA -0.014 nan 4.420 nan 0.000 0.267 120 P C -0.043 177.260 177.300 0.004 0.000 1.200 120 P CA 0.281 63.388 63.100 0.011 0.000 0.772 120 P CB 0.463 32.169 31.700 0.011 0.000 0.855 121 K N -1.707 118.694 120.400 0.001 0.000 3.606 121 K HA -0.151 4.170 4.320 0.002 0.000 0.289 121 K C 0.439 177.036 176.600 -0.006 0.000 1.221 121 K CA 1.334 57.620 56.287 -0.003 0.000 1.028 121 K CB -2.730 29.768 32.500 -0.003 0.000 1.299 121 K HN 0.732 nan 8.250 nan 0.000 0.454 122 S N 0.931 116.628 115.700 -0.005 0.000 2.584 122 S HA 0.272 4.743 4.470 0.002 0.000 0.270 122 S C 0.297 174.887 174.600 -0.016 0.000 1.346 122 S CA -0.098 58.096 58.200 -0.011 0.000 1.018 122 S CB 1.181 64.375 63.200 -0.010 0.000 0.899 122 S HN 0.156 nan 8.310 nan 0.000 0.542 123 T N 3.106 117.645 114.554 -0.025 0.000 2.743 123 T HA 0.365 4.716 4.350 0.002 0.000 0.293 123 T C 0.137 174.809 174.700 -0.047 0.000 0.945 123 T CA -0.436 61.645 62.100 -0.031 0.000 1.030 123 T CB 0.231 69.079 68.868 -0.033 0.000 0.912 123 T HN 0.505 nan 8.240 nan 0.000 0.483 124 R N 2.853 123.329 120.500 -0.040 0.000 2.543 124 R HA 0.174 4.515 4.340 0.002 0.000 0.277 124 R C 1.719 177.953 176.300 -0.109 0.000 1.074 124 R CA -0.294 55.773 56.100 -0.055 0.000 1.076 124 R CB 0.455 30.753 30.300 -0.003 0.000 0.993 124 R HN 0.536 nan 8.270 nan 0.000 0.459 125 K N 1.878 122.127 120.400 -0.251 0.000 2.367 125 K HA 0.017 4.338 4.320 0.002 0.000 0.194 125 K C -0.123 176.246 176.600 -0.385 0.000 1.027 125 K CA 0.942 56.996 56.287 -0.387 0.000 1.075 125 K CB 0.620 32.762 32.500 -0.597 0.000 0.845 125 K HN 0.524 nan 8.250 nan 0.000 0.529 126 Y N 0.488 120.836 120.300 0.081 0.000 2.626 126 Y HA 0.313 4.864 4.550 0.002 0.000 0.248 126 Y C 0.120 176.088 175.900 0.113 0.000 1.147 126 Y CA -0.995 57.190 58.100 0.142 0.000 1.219 126 Y CB 1.089 39.730 38.460 0.301 0.000 1.279 126 Y HN -0.262 nan 8.280 nan 0.000 0.541 127 V N 0.572 120.584 119.914 0.162 0.000 2.656 127 V HA 0.191 4.312 4.120 0.002 0.000 0.307 127 V C -0.391 175.725 176.094 0.037 0.000 1.051 127 V CA -1.433 60.916 62.300 0.082 0.000 0.893 127 V CB 2.329 34.188 31.823 0.060 0.000 0.999 127 V HN 0.025 nan 8.190 nan 0.000 0.426 128 D N 2.545 122.957 120.400 0.020 0.000 2.412 128 D HA 0.017 4.658 4.640 0.002 0.000 0.257 128 D C 1.255 177.557 176.300 0.003 0.000 1.217 128 D CA 0.486 54.492 54.000 0.010 0.000 0.897 128 D CB 1.387 42.190 40.800 0.005 0.000 1.132 128 D HN 0.551 nan 8.370 nan 0.000 0.493 129 S N 3.719 119.420 115.700 0.001 0.000 2.387 129 S HA -0.261 4.210 4.470 0.002 0.000 0.230 129 S C 1.645 176.242 174.600 -0.004 0.000 1.035 129 S CA 1.457 59.655 58.200 -0.003 0.000 1.014 129 S CB -0.182 63.014 63.200 -0.005 0.000 0.836 129 S HN 0.666 nan 8.310 nan 0.000 0.466 130 N N 0.649 119.347 118.700 -0.003 0.000 2.188 130 N HA -0.074 4.667 4.740 0.002 0.000 0.184 130 N C 1.605 177.112 175.510 -0.004 0.000 1.018 130 N CA 1.723 54.771 53.050 -0.003 0.000 0.858 130 N CB -0.370 38.117 38.487 -0.001 0.000 0.989 130 N HN 0.253 nan 8.380 nan 0.000 0.426 131 T N 0.680 115.231 114.554 -0.004 0.000 2.674 131 T HA -0.060 4.292 4.350 0.002 0.000 0.265 131 T C 1.837 176.530 174.700 -0.012 0.000 1.039 131 T CA 1.389 63.486 62.100 -0.006 0.000 1.150 131 T CB -0.310 68.553 68.868 -0.008 0.000 0.864 131 T HN 0.234 nan 8.240 nan 0.000 0.427 132 I N 1.522 122.084 120.570 -0.012 0.000 2.335 132 I HA -0.182 3.989 4.170 0.002 0.000 0.251 132 I C 2.502 178.610 176.117 -0.015 0.000 1.129 132 I CA 1.079 62.370 61.300 -0.016 0.000 1.402 132 I CB -0.441 37.552 38.000 -0.012 0.000 1.069 132 I HN 0.224 nan 8.210 nan 0.000 0.424 133 N N 0.596 119.289 118.700 -0.012 0.000 2.171 133 N HA -0.131 4.610 4.740 0.002 0.000 0.184 133 N C 1.738 177.240 175.510 -0.013 0.000 1.021 133 N CA 1.668 54.711 53.050 -0.012 0.000 0.854 133 N CB -0.087 38.394 38.487 -0.009 0.000 0.994 133 N HN 0.137 nan 8.380 nan 0.000 0.426 134 T N 0.791 115.338 114.554 -0.012 0.000 2.665 134 T HA -0.169 4.182 4.350 0.002 0.000 0.268 134 T C 1.932 176.621 174.700 -0.019 0.000 1.035 134 T CA 1.561 63.653 62.100 -0.013 0.000 1.151 134 T CB -0.240 68.623 68.868 -0.008 0.000 0.862 134 T HN 0.259 nan 8.240 nan 0.000 0.438 135 M N 0.471 120.058 119.600 -0.022 0.000 2.065 135 M HA -0.133 4.348 4.480 0.002 0.000 0.259 135 M C 2.579 178.861 176.300 -0.031 0.000 1.069 135 M CA 1.734 57.016 55.300 -0.030 0.000 1.110 135 M CB -0.474 32.107 32.600 -0.033 0.000 1.328 135 M HN 0.135 nan 8.290 nan 0.000 0.405 136 R N 1.009 121.493 120.500 -0.026 0.000 2.096 136 R HA -0.196 4.145 4.340 0.002 0.000 0.240 136 R C 1.957 178.241 176.300 -0.026 0.000 1.139 136 R CA 1.913 57.998 56.100 -0.025 0.000 0.952 136 R CB -0.115 30.174 30.300 -0.019 0.000 0.854 136 R HN 0.338 nan 8.270 nan 0.000 0.436 137 K N -0.271 120.115 120.400 -0.023 0.000 2.103 137 K HA -0.018 4.303 4.320 0.002 0.000 0.204 137 K C 2.186 178.768 176.600 -0.031 0.000 1.052 137 K CA 1.034 57.307 56.287 -0.023 0.000 0.945 137 K CB -0.102 32.388 32.500 -0.017 0.000 0.722 137 K HN 0.256 nan 8.250 nan 0.000 0.443 138 A N 1.887 124.687 122.820 -0.035 0.000 1.883 138 A HA -0.184 4.137 4.320 0.002 0.000 0.217 138 A C 2.154 179.701 177.584 -0.063 0.000 1.186 138 A CA 1.454 53.463 52.037 -0.046 0.000 0.624 138 A CB -0.697 18.276 19.000 -0.045 0.000 0.822 138 A HN 0.173 nan 8.150 nan 0.000 0.444 139 I N -0.191 120.344 120.570 -0.059 0.000 2.226 139 I HA -0.238 3.933 4.170 0.002 0.000 0.245 139 I C 1.779 177.859 176.117 -0.062 0.000 1.100 139 I CA 1.524 62.783 61.300 -0.068 0.000 1.374 139 I CB -0.544 37.424 38.000 -0.054 0.000 1.057 139 I HN 0.234 nan 8.210 nan 0.000 0.413 140 D N 0.876 121.250 120.400 -0.044 0.000 2.178 140 D HA -0.134 4.507 4.640 0.002 0.000 0.201 140 D C 2.028 178.308 176.300 -0.034 0.000 0.980 140 D CA 1.158 55.138 54.000 -0.033 0.000 0.842 140 D CB -0.141 40.645 40.800 -0.023 0.000 0.948 140 D HN 0.354 nan 8.370 nan 0.000 0.472 141 R N 0.097 120.572 120.500 -0.042 0.000 2.334 141 R HA 0.130 4.471 4.340 0.002 0.000 0.216 141 R C 0.025 176.284 176.300 -0.068 0.000 0.905 141 R CA -0.182 55.896 56.100 -0.037 0.000 1.064 141 R CB 0.225 30.508 30.300 -0.029 0.000 1.046 141 R HN -0.056 nan 8.270 nan 0.000 0.508 142 N N 0.347 118.974 118.700 -0.122 0.000 2.725 142 N HA -0.173 4.568 4.740 0.002 0.000 0.249 142 N C -0.959 174.395 175.510 -0.261 0.000 1.103 142 N CA 1.204 54.094 53.050 -0.266 0.000 0.707 142 N CB -1.009 37.270 38.487 -0.347 0.000 1.043 142 N HN 0.354 nan 8.380 nan 0.000 0.553 143 A N 0.301 123.032 122.820 -0.149 0.000 2.276 143 A HA 0.422 4.743 4.320 0.002 0.000 0.316 143 A C 0.538 178.062 177.584 -0.100 0.000 1.229 143 A CA -0.546 51.427 52.037 -0.106 0.000 0.851 143 A CB 0.786 19.751 19.000 -0.059 0.000 1.165 143 A HN 0.232 nan 8.150 nan 0.000 0.513 144 E N 0.434 120.581 120.200 -0.088 0.000 2.437 144 E HA 0.268 4.619 4.350 0.002 0.000 0.263 144 E C -0.592 175.978 176.600 -0.050 0.000 1.030 144 E CA 0.317 56.677 56.400 -0.068 0.000 0.934 144 E CB 0.987 30.658 29.700 -0.049 0.000 0.943 144 E HN 0.420 nan 8.360 nan 0.000 0.444 145 V N 2.100 121.985 119.914 -0.048 0.000 2.969 145 V HA 0.240 4.361 4.120 0.002 0.000 0.304 145 V C -1.659 174.404 176.094 -0.051 0.000 1.192 145 V CA -0.499 61.777 62.300 -0.040 0.000 0.962 145 V CB 2.253 34.053 31.823 -0.038 0.000 1.045 145 V HN 0.742 nan 8.190 nan 0.000 0.428 146 Q N 3.093 122.871 119.800 -0.036 0.000 2.347 146 Q HA 0.848 5.189 4.340 0.002 0.000 0.271 146 Q C -1.422 174.586 176.000 0.013 0.000 1.064 146 Q CA -0.493 55.272 55.803 -0.064 0.000 0.800 146 Q CB 2.333 31.055 28.738 -0.026 0.000 1.304 146 Q HN 1.086 nan 8.270 nan 0.000 0.438 147 V N -0.708 119.212 119.914 0.010 0.000 3.203 147 V HA 0.637 4.758 4.120 0.002 0.000 0.305 147 V C -1.543 174.642 176.094 0.153 0.000 1.361 147 V CA -0.937 61.410 62.300 0.079 0.000 1.066 147 V CB 2.383 34.218 31.823 0.021 0.000 1.085 147 V HN 0.819 nan 8.190 nan 0.000 0.456 148 E N 0.407 120.681 120.200 0.123 0.000 2.220 148 E HA 0.645 4.996 4.350 0.002 0.000 0.256 148 E C -1.585 175.026 176.600 0.018 0.000 0.881 148 E CA -0.448 56.022 56.400 0.116 0.000 0.766 148 E CB 2.416 32.175 29.700 0.099 0.000 1.187 148 E HN 0.685 nan 8.360 nan 0.000 0.419 149 V N 3.793 123.690 119.914 -0.029 0.000 2.680 149 V HA 0.347 4.468 4.120 0.002 0.000 0.309 149 V C -0.476 175.492 176.094 -0.210 0.000 1.052 149 V CA -0.693 61.550 62.300 -0.095 0.000 0.908 149 V CB 2.022 33.790 31.823 -0.091 0.000 1.001 149 V HN 0.397 nan 8.190 nan 0.000 0.431 150 V N 7.425 127.200 119.914 -0.232 0.000 2.555 150 V HA 0.343 4.464 4.120 0.002 0.000 0.286 150 V C 0.417 176.150 176.094 -0.601 0.000 1.044 150 V CA 0.263 62.312 62.300 -0.419 0.000 1.026 150 V CB 0.631 32.275 31.823 -0.298 0.000 0.981 150 V HN 1.027 nan 8.190 nan 0.000 0.480 151 N N 2.866 120.941 118.700 -1.040 0.000 2.629 151 N HA 0.706 5.447 4.740 0.002 0.000 0.279 151 N C -1.761 172.986 175.510 -1.272 0.000 1.344 151 N CA -0.686 51.759 53.050 -1.008 0.000 0.789 151 N CB 2.307 40.180 38.487 -1.023 0.000 1.508 151 N HN 0.427 nan 8.380 nan 0.000 0.516 152 F N 0.851 120.717 119.950 -0.139 0.000 2.561 152 F HA 0.400 4.929 4.527 0.002 0.000 0.313 152 F C 0.031 176.026 175.800 0.324 0.000 1.126 152 F CA -0.886 57.180 58.000 0.109 0.000 0.918 152 F CB 1.558 40.605 39.000 0.077 0.000 1.199 152 F HN 0.059 nan 8.300 nan 0.000 0.444 153 K N 1.790 122.488 120.400 0.495 0.000 2.180 153 K HA 0.147 4.468 4.320 0.002 0.000 0.251 153 K C 1.163 177.835 176.600 0.121 0.000 1.014 153 K CA -0.676 55.777 56.287 0.277 0.000 0.913 153 K CB 0.976 33.513 32.500 0.061 0.000 1.008 153 K HN 0.657 nan 8.250 nan 0.000 0.490 154 K N 1.891 122.130 120.400 -0.268 0.000 2.127 154 K HA -0.268 4.053 4.320 0.002 0.000 0.208 154 K C 1.229 177.706 176.600 -0.206 0.000 1.047 154 K CA 2.307 58.215 56.287 -0.632 0.000 0.927 154 K CB -0.197 31.691 32.500 -1.019 0.000 0.716 154 K HN 0.729 nan 8.250 nan 0.000 0.450 155 N N -1.516 117.114 118.700 -0.117 0.000 2.449 155 N HA 0.017 4.758 4.740 0.002 0.000 0.191 155 N C 0.857 176.372 175.510 0.008 0.000 1.161 155 N CA 0.427 53.446 53.050 -0.051 0.000 0.863 155 N CB 0.457 38.915 38.487 -0.049 0.000 0.980 155 N HN 0.329 nan 8.380 nan 0.000 0.458 156 G N 0.652 109.490 108.800 0.064 0.000 2.199 156 G HA2 -0.380 3.581 3.960 0.002 0.000 0.254 156 G HA3 -0.380 3.581 3.960 0.002 0.000 0.254 156 G C -0.114 174.908 174.900 0.203 0.000 0.982 156 G CA 0.191 45.353 45.100 0.103 0.000 0.632 156 G HN 0.621 nan 8.290 nan 0.000 0.529 157 Q N 0.894 120.797 119.800 0.173 0.000 2.274 157 Q HA 0.283 4.624 4.340 0.002 0.000 0.280 157 Q C 0.793 176.976 176.000 0.306 0.000 1.047 157 Q CA -0.236 55.676 55.803 0.182 0.000 0.907 157 Q CB 0.337 29.129 28.738 0.089 0.000 1.171 157 Q HN 0.593 nan 8.270 nan 0.000 0.381 158 R N 4.109 124.756 120.500 0.245 0.000 2.441 158 R HA 0.417 4.758 4.340 0.002 0.000 0.284 158 R C -1.187 175.146 176.300 0.055 0.000 1.070 158 R CA -0.155 55.951 56.100 0.011 0.000 1.047 158 R CB 0.470 30.774 30.300 0.006 0.000 1.016 158 R HN 0.557 nan 8.270 nan 0.000 0.477 159 F N 0.323 120.101 119.950 -0.287 0.000 2.678 159 F HA 0.415 4.943 4.527 0.002 0.000 0.308 159 F C -1.810 173.873 175.800 -0.195 0.000 1.118 159 F CA -1.310 56.579 58.000 -0.185 0.000 0.959 159 F CB 0.786 39.705 39.000 -0.135 0.000 1.305 159 F HN 0.096 nan 8.300 nan 0.000 0.443 160 V N 2.626 122.518 119.914 -0.037 0.000 2.498 160 V HA 0.310 4.431 4.120 0.002 0.000 0.279 160 V C -0.487 175.644 176.094 0.062 0.000 1.048 160 V CA -0.434 61.807 62.300 -0.097 0.000 0.967 160 V CB 1.123 32.936 31.823 -0.016 0.000 0.988 160 V HN 0.748 nan 8.190 nan 0.000 0.473 161 N N 3.947 122.620 118.700 -0.046 0.000 2.511 161 N HA 0.220 4.961 4.740 0.002 0.000 0.249 161 N C -0.870 174.743 175.510 0.171 0.000 0.971 161 N CA -0.572 52.553 53.050 0.125 0.000 0.938 161 N CB 0.906 39.392 38.487 -0.000 0.000 1.131 161 N HN 0.643 nan 8.380 nan 0.000 0.505 162 F N 5.376 125.366 119.950 0.068 0.000 2.541 162 F HA 0.247 4.775 4.527 0.001 0.000 0.347 162 F C -0.450 175.393 175.800 0.072 0.000 1.242 162 F CA -0.949 57.080 58.000 0.048 0.000 1.123 162 F CB 0.289 39.317 39.000 0.047 0.000 1.354 162 F HN 0.360 nan 8.300 nan 0.000 0.621 163 L N 6.325 127.447 121.223 -0.167 0.000 2.309 163 L HA 0.545 4.886 4.340 0.002 0.000 0.282 163 L C -0.742 175.948 176.870 -0.300 0.000 1.036 163 L CA 0.191 54.917 54.840 -0.190 0.000 0.806 163 L CB 1.757 43.780 42.059 -0.060 0.000 1.220 163 L HN 0.440 nan 8.230 nan 0.000 0.429 164 T N 6.112 120.548 114.554 -0.197 0.000 2.848 164 T HA 0.623 4.974 4.350 0.002 0.000 0.285 164 T C -0.515 174.216 174.700 0.052 0.000 0.995 164 T CA -0.404 61.615 62.100 -0.135 0.000 0.970 164 T CB 1.276 70.018 68.868 -0.209 0.000 0.976 164 T HN 0.563 nan 8.240 nan 0.000 0.441 165 M N 4.060 123.669 119.600 0.015 0.000 2.321 165 M HA 0.595 5.077 4.480 0.002 0.000 0.315 165 M C -1.233 175.083 176.300 0.026 0.000 1.052 165 M CA -0.918 54.402 55.300 0.034 0.000 0.936 165 M CB 2.074 34.657 32.600 -0.028 0.000 1.639 165 M HN 0.284 nan 8.290 nan 0.000 0.433 166 I N 4.594 125.204 120.570 0.067 0.000 2.478 166 I HA 0.419 4.590 4.170 0.002 0.000 0.287 166 I C -2.322 173.778 176.117 -0.028 0.000 1.042 166 I CA -2.217 59.098 61.300 0.026 0.000 1.067 166 I CB 1.875 39.937 38.000 0.103 0.000 1.233 166 I HN 0.398 nan 8.210 nan 0.000 0.431 167 P HA 0.166 nan 4.420 nan 0.000 0.268 167 P C -0.623 176.649 177.300 -0.046 0.000 1.205 167 P CA 0.021 62.959 63.100 -0.270 0.000 0.771 167 P CB 1.556 32.768 31.700 -0.813 0.000 0.858 168 V N 4.403 124.369 119.914 0.087 0.000 2.735 168 V HA 0.394 4.515 4.120 0.002 0.000 0.310 168 V C 0.553 176.774 176.094 0.210 0.000 1.061 168 V CA -0.858 61.517 62.300 0.125 0.000 0.913 168 V CB 2.107 33.825 31.823 -0.175 0.000 1.005 168 V HN 0.470 nan 8.190 nan 0.000 0.428 169 R N 2.260 122.855 120.500 0.158 0.000 2.368 169 R HA 0.487 4.828 4.340 0.002 0.000 0.302 169 R C -0.619 175.761 176.300 0.134 0.000 1.002 169 R CA -0.715 55.419 56.100 0.057 0.000 0.929 169 R CB 1.117 31.375 30.300 -0.070 0.000 1.073 169 R HN 0.890 nan 8.270 nan 0.000 0.464 170 D N 1.213 121.697 120.400 0.141 0.000 2.453 170 D HA -0.004 4.637 4.640 0.002 0.000 0.282 170 D C 0.672 177.081 176.300 0.181 0.000 1.222 170 D CA -0.450 53.721 54.000 0.286 0.000 1.079 170 D CB 0.333 41.304 40.800 0.284 0.000 1.128 170 D HN 0.260 nan 8.370 nan 0.000 0.568 171 E N -0.843 119.454 120.200 0.162 0.000 2.209 171 E HA -0.153 4.198 4.350 0.002 0.000 0.196 171 E C 1.956 178.584 176.600 0.047 0.000 0.993 171 E CA 1.815 58.268 56.400 0.089 0.000 0.819 171 E CB -0.778 28.963 29.700 0.068 0.000 0.745 171 E HN 0.741 nan 8.360 nan 0.000 0.477 172 T N -2.845 111.730 114.554 0.035 0.000 3.072 172 T HA 0.107 4.458 4.350 0.002 0.000 0.266 172 T C 1.558 176.246 174.700 -0.020 0.000 1.127 172 T CA 1.189 63.290 62.100 0.003 0.000 1.107 172 T CB 0.040 68.903 68.868 -0.008 0.000 0.910 172 T HN 0.262 nan 8.240 nan 0.000 0.513 173 G N 0.554 109.341 108.800 -0.022 0.000 2.199 173 G HA2 -0.217 3.744 3.960 0.002 0.000 0.254 173 G HA3 -0.217 3.744 3.960 0.002 0.000 0.254 173 G C -0.204 174.604 174.900 -0.152 0.000 0.982 173 G CA 0.196 45.257 45.100 -0.066 0.000 0.632 173 G HN 0.669 nan 8.290 nan 0.000 0.529 174 E N -0.470 119.646 120.200 -0.139 0.000 2.202 174 E HA 0.521 4.872 4.350 0.002 0.000 0.272 174 E C -0.546 175.951 176.600 -0.172 0.000 0.951 174 E CA -1.187 55.089 56.400 -0.206 0.000 0.813 174 E CB 0.910 30.543 29.700 -0.111 0.000 1.151 174 E HN 0.185 nan 8.360 nan 0.000 0.398 175 Y N 1.673 121.945 120.300 -0.046 0.000 2.804 175 Y HA -0.062 4.489 4.550 0.001 0.000 0.338 175 Y C 1.379 177.197 175.900 -0.137 0.000 1.252 175 Y CA 0.509 58.565 58.100 -0.073 0.000 1.576 175 Y CB 0.026 38.452 38.460 -0.056 0.000 1.223 175 Y HN 0.499 nan 8.280 nan 0.000 0.536 176 R N 1.616 122.080 120.500 -0.060 0.000 2.383 176 R HA 0.244 4.585 4.340 0.002 0.000 0.205 176 R C -1.111 174.834 176.300 -0.592 0.000 0.875 176 R CA 0.435 56.303 56.100 -0.387 0.000 1.039 176 R CB 0.298 30.245 30.300 -0.588 0.000 1.267 176 R HN 0.569 nan 8.270 nan 0.000 0.635 177 Y N -1.517 118.750 120.300 -0.055 0.000 2.693 177 Y HA 0.654 5.205 4.550 0.002 0.000 0.331 177 Y C -0.486 175.337 175.900 -0.129 0.000 1.092 177 Y CA -1.151 56.880 58.100 -0.115 0.000 1.131 177 Y CB 2.050 40.379 38.460 -0.217 0.000 1.318 177 Y HN -0.136 nan 8.280 nan 0.000 0.510 178 S N 1.413 117.145 115.700 0.053 0.000 2.571 178 S HA 0.559 5.030 4.470 0.002 0.000 0.284 178 S C -1.433 173.128 174.600 -0.064 0.000 1.128 178 S CA -0.692 57.489 58.200 -0.032 0.000 0.970 178 S CB 0.721 63.887 63.200 -0.056 0.000 1.039 178 S HN 0.667 nan 8.310 nan 0.000 0.485 179 M N 4.870 124.431 119.600 -0.065 0.000 2.205 179 M HA 0.650 5.131 4.480 0.002 0.000 0.344 179 M C -0.026 176.163 176.300 -0.185 0.000 1.085 179 M CA -0.342 54.856 55.300 -0.169 0.000 1.001 179 M CB 1.029 33.535 32.600 -0.157 0.000 1.626 179 M HN 0.770 nan 8.290 nan 0.000 0.442 180 G N 4.272 112.886 108.800 -0.310 0.000 2.379 180 G HA2 0.665 4.626 3.960 0.002 0.000 0.327 180 G HA3 0.665 4.626 3.960 0.002 0.000 0.327 180 G C -1.666 173.003 174.900 -0.386 0.000 1.145 180 G CA -0.476 44.504 45.100 -0.201 0.000 0.905 180 G HN 0.685 nan 8.290 nan 0.000 0.466 181 F N 0.584 120.501 119.950 -0.054 0.000 2.427 181 F HA 0.421 4.949 4.527 0.001 0.000 0.348 181 F C 0.241 176.028 175.800 -0.022 0.000 1.125 181 F CA -0.817 57.170 58.000 -0.022 0.000 0.989 181 F CB 2.448 41.422 39.000 -0.043 0.000 1.165 181 F HN 0.206 nan 8.300 nan 0.000 0.442 182 Q N 2.559 122.465 119.800 0.177 0.000 2.282 182 Q HA 0.574 4.915 4.340 0.002 0.000 0.260 182 Q C -0.959 175.148 176.000 0.179 0.000 0.964 182 Q CA -0.468 55.443 55.803 0.180 0.000 0.880 182 Q CB 2.190 31.091 28.738 0.271 0.000 1.286 182 Q HN 0.717 nan 8.270 nan 0.000 0.445 183 C N 2.353 121.765 119.300 0.188 0.000 2.481 183 C HA 0.533 4.994 4.460 0.002 0.000 0.324 183 C C -0.223 174.898 174.990 0.218 0.000 1.170 183 C CA -0.365 58.775 59.018 0.204 0.000 1.361 183 C CB 0.821 28.738 27.740 0.295 0.000 1.977 183 C HN 1.001 nan 8.230 nan 0.000 0.459 184 E N 0.000 120.272 120.200 0.119 0.000 2.725 184 E HA 0.000 4.351 4.350 0.002 0.000 0.291 184 E CA 0.000 56.465 56.400 0.108 0.000 0.976 184 E CB 0.000 29.628 29.700 -0.119 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440