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 2oss_1_A DATA FIRST_RESID 42 DATA SEQUENCE SMNPPPPETS NPNKPKRQTN QLQYLLRVVL KTLWKHQFAW PFQQPVDAVK DATA SEQUENCE LNLPDYYKII KTPMDMGTIK KRLENNYYWN AQECIQDFNT MFTNCYIYNK DATA SEQUENCE PGDDIVLMAE ALEKLFLQKI NELPTEE 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 42 S HA 0.000 nan 4.470 nan 0.000 0.327 42 S C 0.000 174.641 174.600 0.069 0.000 1.055 42 S CA 0.000 58.249 58.200 0.082 0.000 1.107 42 S CB 0.000 63.236 63.200 0.060 0.000 0.593 43 M N 2.574 122.200 119.600 0.043 0.000 2.207 43 M HA 0.345 4.825 4.480 -0.001 0.000 0.311 43 M C 0.097 176.401 176.300 0.008 0.000 1.127 43 M CA 0.001 55.311 55.300 0.016 0.000 1.181 43 M CB 0.122 32.718 32.600 -0.007 0.000 1.409 43 M HN 0.173 nan 8.290 nan 0.000 0.461 44 N N 1.857 120.539 118.700 -0.030 0.000 2.524 44 N HA 0.423 5.162 4.740 -0.001 0.000 0.283 44 N C -2.390 172.987 175.510 -0.222 0.000 1.142 44 N CA -0.964 52.014 53.050 -0.121 0.000 0.984 44 N CB 0.347 38.783 38.487 -0.084 0.000 1.155 44 N HN 0.365 nan 8.380 nan 0.000 0.467 45 P HA 0.322 nan 4.420 nan 0.000 0.276 45 P C -2.536 174.619 177.300 -0.241 0.000 1.261 45 P CA -0.986 61.911 63.100 -0.337 0.000 0.800 45 P CB -0.549 30.858 31.700 -0.488 0.000 1.066 46 P HA 0.160 nan 4.420 nan 0.000 0.267 46 P C -2.020 175.205 177.300 -0.125 0.000 1.200 46 P CA -0.648 62.383 63.100 -0.115 0.000 0.772 46 P CB -1.191 30.459 31.700 -0.082 0.000 0.855 47 P HA 0.274 nan 4.420 nan 0.000 0.274 47 P C -2.475 174.779 177.300 -0.076 0.000 1.256 47 P CA -1.305 61.745 63.100 -0.082 0.000 0.795 47 P CB -0.895 30.765 31.700 -0.066 0.000 1.038 48 P HA 0.142 nan 4.420 nan 0.000 0.269 48 P C -0.078 177.147 177.300 -0.126 0.000 1.215 48 P CA -0.064 62.986 63.100 -0.082 0.000 0.780 48 P CB 0.237 31.889 31.700 -0.080 0.000 0.898 49 E N 0.405 120.529 120.200 -0.127 0.000 2.415 49 E HA 0.039 4.388 4.350 -0.001 0.000 0.263 49 E C 0.191 176.546 176.600 -0.409 0.000 0.995 49 E CA 0.282 56.586 56.400 -0.161 0.000 0.915 49 E CB 0.273 29.952 29.700 -0.036 0.000 0.951 49 E HN 0.534 nan 8.360 nan 0.000 0.449 50 T N -0.041 114.303 114.554 -0.350 0.000 3.043 50 T HA 0.170 4.519 4.350 -0.001 0.000 0.272 50 T C 0.250 174.798 174.700 -0.253 0.000 0.990 50 T CA -0.379 61.428 62.100 -0.489 0.000 0.897 50 T CB 0.574 69.272 68.868 -0.283 0.000 1.111 50 T HN 0.164 nan 8.240 nan 0.000 0.529 51 S N 1.313 116.983 115.700 -0.050 0.000 2.575 51 S HA 0.651 5.121 4.470 -0.001 0.000 0.278 51 S C -2.000 172.691 174.600 0.152 0.000 1.139 51 S CA -0.612 57.643 58.200 0.092 0.000 0.954 51 S CB 1.317 64.531 63.200 0.022 0.000 1.054 51 S HN 0.280 nan 8.310 nan 0.000 0.483 52 N N 4.699 123.499 118.700 0.168 0.000 2.932 52 N HA 0.348 5.087 4.740 -0.001 0.000 0.242 52 N C -2.634 172.898 175.510 0.038 0.000 1.351 52 N CA -1.285 51.823 53.050 0.098 0.000 0.785 52 N CB 1.728 40.289 38.487 0.124 0.000 1.501 52 N HN 0.265 nan 8.380 nan 0.000 0.584 53 P HA -0.088 nan 4.420 nan 0.000 0.219 53 P C 0.594 177.895 177.300 0.002 0.000 1.146 53 P CA 1.232 64.341 63.100 0.016 0.000 0.808 53 P CB 0.222 31.930 31.700 0.014 0.000 0.779 54 N N -1.233 117.463 118.700 -0.006 0.000 2.336 54 N HA -0.046 4.694 4.740 -0.001 0.000 0.189 54 N C 0.373 175.858 175.510 -0.041 0.000 1.113 54 N CA 0.119 53.158 53.050 -0.019 0.000 0.858 54 N CB -0.451 38.026 38.487 -0.017 0.000 0.970 54 N HN 0.006 nan 8.380 nan 0.000 0.471 55 K N 2.165 122.529 120.400 -0.060 0.000 2.312 55 K HA 0.214 4.534 4.320 -0.001 0.000 0.287 55 K C -2.350 174.210 176.600 -0.068 0.000 1.062 55 K CA -2.011 54.210 56.287 -0.110 0.000 0.934 55 K CB 0.682 33.049 32.500 -0.222 0.000 1.027 55 K HN 0.065 nan 8.250 nan 0.000 0.478 56 P HA 0.078 nan 4.420 nan 0.000 0.271 56 P C -1.240 176.246 177.300 0.310 0.000 1.218 56 P CA -0.094 63.055 63.100 0.081 0.000 0.780 56 P CB 0.809 32.437 31.700 -0.120 0.000 0.901 57 K N 2.810 123.442 120.400 0.387 0.000 2.375 57 K HA 0.568 4.887 4.320 -0.001 0.000 0.249 57 K C 0.213 176.866 176.600 0.089 0.000 0.942 57 K CA -0.677 55.754 56.287 0.240 0.000 0.806 57 K CB 2.848 35.404 32.500 0.094 0.000 1.227 57 K HN 0.490 nan 8.250 nan 0.000 0.430 58 R N 0.519 120.964 120.500 -0.092 0.000 2.808 58 R HA 0.569 4.909 4.340 -0.001 0.000 0.272 58 R C -0.718 175.514 176.300 -0.112 0.000 0.995 58 R CA -0.837 55.108 56.100 -0.259 0.000 0.917 58 R CB 1.889 31.813 30.300 -0.626 0.000 1.217 58 R HN 0.671 nan 8.270 nan 0.000 0.471 59 Q N 0.813 120.552 119.800 -0.102 0.000 2.381 59 Q HA 0.444 4.784 4.340 -0.001 0.000 0.263 59 Q C -0.344 175.614 176.000 -0.070 0.000 1.030 59 Q CA -0.909 54.866 55.803 -0.047 0.000 0.772 59 Q CB 1.498 30.224 28.738 -0.020 0.000 1.232 59 Q HN 0.745 nan 8.270 nan 0.000 0.476 60 T N -2.031 112.487 114.554 -0.060 0.000 2.930 60 T HA 0.455 4.804 4.350 -0.001 0.000 0.290 60 T C 1.012 175.699 174.700 -0.021 0.000 1.052 60 T CA -0.134 61.926 62.100 -0.066 0.000 1.017 60 T CB 1.174 69.982 68.868 -0.101 0.000 1.137 60 T HN 0.620 nan 8.240 nan 0.000 0.511 61 N N 1.089 119.776 118.700 -0.022 0.000 2.223 61 N HA -0.204 4.535 4.740 -0.001 0.000 0.185 61 N C 1.420 176.945 175.510 0.026 0.000 1.016 61 N CA 1.254 54.306 53.050 0.004 0.000 0.863 61 N CB -0.430 38.050 38.487 -0.012 0.000 0.983 61 N HN 0.776 nan 8.380 nan 0.000 0.429 62 Q N 0.368 120.166 119.800 -0.003 0.000 2.079 62 Q HA 0.063 4.403 4.340 -0.001 0.000 0.200 62 Q C 2.406 178.457 176.000 0.085 0.000 0.974 62 Q CA 1.039 56.850 55.803 0.013 0.000 0.840 62 Q CB -0.069 28.651 28.738 -0.030 0.000 0.898 62 Q HN 0.377 nan 8.270 nan 0.000 0.430 63 L N 0.451 121.707 121.223 0.055 0.000 2.093 63 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 63 L C 2.403 179.339 176.870 0.109 0.000 1.085 63 L CA 1.159 56.048 54.840 0.082 0.000 0.755 63 L CB -0.251 41.852 42.059 0.074 0.000 0.904 63 L HN 0.261 nan 8.230 nan 0.000 0.435 64 Q N -1.228 118.627 119.800 0.092 0.000 2.084 64 Q HA -0.268 4.072 4.340 -0.001 0.000 0.202 64 Q C 2.061 178.131 176.000 0.118 0.000 0.978 64 Q CA 1.964 57.820 55.803 0.088 0.000 0.844 64 Q CB -0.289 28.488 28.738 0.065 0.000 0.898 64 Q HN 0.480 nan 8.270 nan 0.000 0.426 65 Y N 0.943 121.250 120.300 0.011 0.000 2.181 65 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 65 Y C 1.772 177.686 175.900 0.024 0.000 1.146 65 Y CA 1.227 59.332 58.100 0.007 0.000 1.164 65 Y CB -0.053 38.400 38.460 -0.012 0.000 0.982 65 Y HN 0.019 nan 8.280 nan 0.000 0.515 66 L N -0.735 120.601 121.223 0.188 0.000 2.127 66 L HA -0.223 4.116 4.340 -0.001 0.000 0.211 66 L C 2.261 179.196 176.870 0.108 0.000 1.089 66 L CA 1.018 55.942 54.840 0.141 0.000 0.757 66 L CB -0.528 41.650 42.059 0.198 0.000 0.899 66 L HN 0.350 nan 8.230 nan 0.000 0.434 67 L N -0.339 120.936 121.223 0.087 0.000 2.084 67 L HA -0.102 4.238 4.340 -0.001 0.000 0.202 67 L C 2.624 179.493 176.870 -0.001 0.000 1.074 67 L CA 1.565 56.444 54.840 0.064 0.000 0.757 67 L CB -0.477 41.616 42.059 0.058 0.000 0.918 67 L HN 0.033 nan 8.230 nan 0.000 0.444 68 R N -1.174 119.305 120.500 -0.035 0.000 2.115 68 R HA -0.010 4.329 4.340 -0.001 0.000 0.226 68 R C 1.633 177.861 176.300 -0.121 0.000 1.100 68 R CA 2.006 58.071 56.100 -0.058 0.000 0.980 68 R CB -0.375 29.904 30.300 -0.035 0.000 0.875 68 R HN 0.346 nan 8.270 nan 0.000 0.445 69 V N -1.741 118.013 119.914 -0.267 0.000 2.721 69 V HA 0.042 4.162 4.120 -0.001 0.000 0.236 69 V C 1.964 177.897 176.094 -0.269 0.000 1.116 69 V CA 0.836 62.909 62.300 -0.377 0.000 1.148 69 V CB 0.095 31.396 31.823 -0.871 0.000 0.886 69 V HN 0.037 nan 8.190 nan 0.000 0.490 70 V N 0.298 120.037 119.914 -0.292 0.000 2.255 70 V HA -0.194 3.925 4.120 -0.001 0.000 0.243 70 V C 2.297 178.407 176.094 0.028 0.000 1.038 70 V CA 2.191 64.401 62.300 -0.150 0.000 1.008 70 V CB -0.466 31.258 31.823 -0.166 0.000 0.645 70 V HN 0.471 nan 8.190 nan 0.000 0.449 71 L N -0.293 121.029 121.223 0.163 0.000 2.012 71 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 71 L C 2.642 179.661 176.870 0.249 0.000 1.073 71 L CA 1.858 56.894 54.840 0.327 0.000 0.748 71 L CB -0.253 41.971 42.059 0.275 0.000 0.891 71 L HN 0.229 nan 8.230 nan 0.000 0.431 72 K N -0.423 120.052 120.400 0.125 0.000 2.097 72 K HA -0.115 4.205 4.320 -0.001 0.000 0.206 72 K C 1.990 178.696 176.600 0.177 0.000 1.049 72 K CA 1.833 58.196 56.287 0.127 0.000 0.933 72 K CB -0.901 31.623 32.500 0.040 0.000 0.717 72 K HN 0.338 nan 8.250 nan 0.000 0.442 73 T N 1.248 115.874 114.554 0.119 0.000 2.708 73 T HA -0.057 4.292 4.350 -0.001 0.000 0.266 73 T C 1.766 176.585 174.700 0.199 0.000 1.037 73 T CA 1.151 63.324 62.100 0.123 0.000 1.146 73 T CB -0.179 68.723 68.868 0.057 0.000 0.865 73 T HN 0.072 nan 8.240 nan 0.000 0.435 74 L N -0.439 120.920 121.223 0.226 0.000 2.109 74 L HA -0.012 4.327 4.340 -0.001 0.000 0.207 74 L C 2.545 179.609 176.870 0.323 0.000 1.086 74 L CA 1.042 56.034 54.840 0.253 0.000 0.760 74 L CB -0.463 41.762 42.059 0.276 0.000 0.910 74 L HN 0.464 nan 8.230 nan 0.000 0.437 75 W N 2.696 124.099 121.300 0.172 0.000 2.363 75 W HA -0.210 4.449 4.660 -0.001 0.000 0.296 75 W C 2.221 178.840 176.519 0.167 0.000 1.212 75 W CA 1.896 59.341 57.345 0.166 0.000 1.260 75 W CB 0.096 29.635 29.460 0.133 0.000 1.131 75 W HN 0.269 nan 8.180 nan 0.000 0.530 76 K N -0.535 120.070 120.400 0.343 0.000 2.459 76 K HA -0.102 4.217 4.320 -0.001 0.000 0.193 76 K C 0.929 177.619 176.600 0.150 0.000 1.030 76 K CA 0.327 56.748 56.287 0.223 0.000 1.026 76 K CB -0.715 31.900 32.500 0.192 0.000 0.809 76 K HN -0.064 nan 8.250 nan 0.000 0.504 77 H N 2.362 121.479 119.070 0.078 0.000 2.790 77 H HA -0.065 4.490 4.556 -0.001 0.000 0.358 77 H C 1.107 176.456 175.328 0.035 0.000 1.103 77 H CA 1.167 57.234 56.048 0.032 0.000 1.426 77 H CB 1.535 31.327 29.762 0.051 0.000 1.424 77 H HN 0.285 nan 8.280 nan 0.000 0.599 78 Q N 3.329 122.985 119.800 -0.241 0.000 2.297 78 Q HA -0.112 4.228 4.340 -0.001 0.000 0.208 78 Q C 0.962 177.207 176.000 0.408 0.000 0.981 78 Q CA 1.431 57.221 55.803 -0.023 0.000 0.876 78 Q CB -0.510 28.056 28.738 -0.286 0.000 0.921 78 Q HN 0.619 nan 8.270 nan 0.000 0.446 79 F N 0.143 120.406 119.950 0.522 0.000 2.641 79 F HA 0.696 5.223 4.527 -0.001 0.000 0.302 79 F C 2.123 177.999 175.800 0.126 0.000 1.098 79 F CA -1.380 56.789 58.000 0.282 0.000 1.318 79 F CB -0.654 38.501 39.000 0.258 0.000 1.035 79 F HN 0.355 nan 8.300 nan 0.000 0.551 80 A N 1.093 124.113 122.820 0.334 0.000 2.014 80 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 80 A C 2.086 179.690 177.584 0.033 0.000 1.163 80 A CA 1.083 53.227 52.037 0.178 0.000 0.652 80 A CB -1.136 17.876 19.000 0.021 0.000 0.808 80 A HN 0.611 nan 8.150 nan 0.000 0.449 81 W N 0.299 121.597 121.300 -0.003 0.000 2.325 81 W HA -0.097 4.563 4.660 -0.000 0.000 0.299 81 W C -1.553 174.841 176.519 -0.209 0.000 1.215 81 W CA 1.474 58.740 57.345 -0.131 0.000 1.244 81 W CB -2.342 27.063 29.460 -0.091 0.000 1.140 81 W HN 0.288 nan 8.180 nan 0.000 0.523 82 P HA -0.090 nan 4.420 nan 0.000 0.230 82 P C 0.700 177.457 177.300 -0.906 0.000 1.158 82 P CA 1.403 63.903 63.100 -1.000 0.000 0.769 82 P CB -0.559 30.196 31.700 -1.575 0.000 0.807 83 F N -1.836 117.973 119.950 -0.236 0.000 2.661 83 F HA 0.265 4.791 4.527 -0.000 0.000 0.306 83 F C 1.759 177.469 175.800 -0.150 0.000 1.094 83 F CA -0.002 57.889 58.000 -0.182 0.000 1.254 83 F CB -0.402 38.499 39.000 -0.165 0.000 1.040 83 F HN -0.167 nan 8.300 nan 0.000 0.562 84 Q N 0.917 120.660 119.800 -0.094 0.000 2.403 84 Q HA 0.069 4.408 4.340 -0.001 0.000 0.203 84 Q C 0.219 176.248 176.000 0.048 0.000 0.932 84 Q CA 0.205 55.898 55.803 -0.183 0.000 0.945 84 Q CB 0.333 28.741 28.738 -0.550 0.000 1.045 84 Q HN 0.344 nan 8.270 nan 0.000 0.511 85 Q N -1.424 118.389 119.800 0.021 0.000 2.633 85 Q HA 0.411 4.750 4.340 -0.001 0.000 0.289 85 Q C -3.163 172.834 176.000 -0.006 0.000 0.940 85 Q CA -2.553 53.272 55.803 0.035 0.000 0.785 85 Q CB 0.427 29.182 28.738 0.028 0.000 1.467 85 Q HN -0.248 nan 8.270 nan 0.000 0.401 86 P HA 0.019 nan 4.420 nan 0.000 0.265 86 P C -0.236 177.042 177.300 -0.036 0.000 1.187 86 P CA -0.160 62.944 63.100 0.007 0.000 0.766 86 P CB 0.386 32.099 31.700 0.022 0.000 0.820 87 V N 3.553 123.415 119.914 -0.085 0.000 2.493 87 V HA -0.068 4.051 4.120 -0.001 0.000 0.292 87 V C 0.877 176.903 176.094 -0.114 0.000 1.016 87 V CA 0.742 62.874 62.300 -0.281 0.000 1.097 87 V CB -0.244 31.085 31.823 -0.823 0.000 0.947 87 V HN 0.545 nan 8.190 nan 0.000 0.479 88 D N 4.804 125.131 120.400 -0.121 0.000 2.468 88 D HA 0.377 5.017 4.640 -0.001 0.000 0.218 88 D C 0.882 177.143 176.300 -0.064 0.000 1.155 88 D CA 0.074 54.049 54.000 -0.041 0.000 0.924 88 D CB 1.474 42.252 40.800 -0.037 0.000 1.029 88 D HN 0.580 nan 8.370 nan 0.000 0.515 89 A N 3.223 126.047 122.820 0.006 0.000 2.067 89 A HA -0.072 4.247 4.320 -0.001 0.000 0.219 89 A C 2.075 179.666 177.584 0.013 0.000 1.158 89 A CA 0.820 52.848 52.037 -0.015 0.000 0.661 89 A CB -0.012 19.066 19.000 0.130 0.000 0.801 89 A HN 0.473 nan 8.150 nan 0.000 0.452 90 V N -0.268 119.660 119.914 0.024 0.000 2.255 90 V HA -0.185 3.934 4.120 -0.001 0.000 0.243 90 V C 2.597 178.692 176.094 0.001 0.000 1.038 90 V CA 2.094 64.403 62.300 0.016 0.000 1.008 90 V CB -0.832 31.000 31.823 0.014 0.000 0.645 90 V HN 0.560 nan 8.190 nan 0.000 0.449 91 K N -0.213 120.181 120.400 -0.009 0.000 2.063 91 K HA -0.047 4.273 4.320 -0.001 0.000 0.208 91 K C 1.872 178.462 176.600 -0.017 0.000 1.048 91 K CA 1.460 57.739 56.287 -0.013 0.000 0.928 91 K CB -0.659 31.831 32.500 -0.017 0.000 0.713 91 K HN 0.603 nan 8.250 nan 0.000 0.442 92 L N 0.788 121.990 121.223 -0.034 0.000 2.599 92 L HA 0.179 4.518 4.340 -0.001 0.000 0.230 92 L C 0.762 177.623 176.870 -0.016 0.000 1.141 92 L CA 0.346 55.163 54.840 -0.038 0.000 0.877 92 L CB -0.524 41.480 42.059 -0.092 0.000 1.009 92 L HN 0.410 nan 8.230 nan 0.000 0.447 93 N N 1.237 119.934 118.700 -0.004 0.000 2.714 93 N HA -0.222 4.517 4.740 -0.001 0.000 0.253 93 N C -0.702 174.829 175.510 0.035 0.000 1.024 93 N CA 0.546 53.607 53.050 0.018 0.000 0.726 93 N CB -1.164 37.335 38.487 0.020 0.000 0.908 93 N HN 0.323 nan 8.380 nan 0.000 0.542 94 L N 0.795 122.034 121.223 0.027 0.000 2.679 94 L HA 0.338 4.678 4.340 -0.001 0.000 0.238 94 L C -1.210 175.709 176.870 0.081 0.000 1.330 94 L CA -1.417 53.461 54.840 0.065 0.000 0.935 94 L CB 1.100 43.139 42.059 -0.033 0.000 1.243 94 L HN 0.072 nan 8.230 nan 0.000 0.484 95 P HA -0.152 nan 4.420 nan 0.000 0.225 95 P C 0.583 177.950 177.300 0.111 0.000 1.148 95 P CA 1.064 64.219 63.100 0.093 0.000 0.779 95 P CB 0.199 31.942 31.700 0.072 0.000 0.780 96 D N -2.016 118.465 120.400 0.134 0.000 2.339 96 D HA -0.130 4.510 4.640 -0.001 0.000 0.217 96 D C 1.798 178.164 176.300 0.112 0.000 1.050 96 D CA -0.317 53.766 54.000 0.138 0.000 0.856 96 D CB -1.115 39.780 40.800 0.160 0.000 0.922 96 D HN 0.111 nan 8.370 nan 0.000 0.518 97 Y N 1.012 121.229 120.300 -0.138 0.000 2.097 97 Y HA -0.261 4.289 4.550 -0.001 0.000 0.282 97 Y C 1.198 176.839 175.900 -0.431 0.000 1.152 97 Y CA 1.793 59.560 58.100 -0.556 0.000 1.136 97 Y CB -0.329 37.591 38.460 -0.899 0.000 0.975 97 Y HN -0.108 nan 8.280 nan 0.000 0.498 98 Y N -0.273 120.020 120.300 -0.012 0.000 2.490 98 Y HA 0.062 4.611 4.550 -0.001 0.000 0.281 98 Y C 2.082 177.951 175.900 -0.051 0.000 1.174 98 Y CA 0.584 58.657 58.100 -0.045 0.000 1.295 98 Y CB -0.246 38.241 38.460 0.045 0.000 1.062 98 Y HN 0.045 nan 8.280 nan 0.000 0.522 99 K N 0.570 121.008 120.400 0.064 0.000 2.103 99 K HA -0.040 4.279 4.320 -0.001 0.000 0.204 99 K C 1.434 178.032 176.600 -0.003 0.000 1.052 99 K CA 1.384 57.696 56.287 0.041 0.000 0.945 99 K CB -0.189 32.341 32.500 0.051 0.000 0.722 99 K HN 0.129 nan 8.250 nan 0.000 0.443 100 I N 0.487 121.022 120.570 -0.060 0.000 2.731 100 I HA 0.067 4.236 4.170 -0.001 0.000 0.260 100 I C 0.381 176.413 176.117 -0.142 0.000 1.138 100 I CA 0.281 61.540 61.300 -0.068 0.000 1.461 100 I CB -0.364 37.639 38.000 0.006 0.000 1.128 100 I HN -0.040 nan 8.210 nan 0.000 0.438 101 I N 2.810 123.193 120.570 -0.312 0.000 2.306 101 I HA 0.191 4.361 4.170 -0.001 0.000 0.288 101 I C 1.040 177.115 176.117 -0.070 0.000 1.036 101 I CA -0.046 61.073 61.300 -0.301 0.000 1.221 101 I CB 1.203 38.765 38.000 -0.729 0.000 1.385 101 I HN 0.032 nan 8.210 nan 0.000 0.472 102 K N 3.048 123.440 120.400 -0.012 0.000 2.353 102 K HA 0.133 4.452 4.320 -0.001 0.000 0.195 102 K C 0.610 177.238 176.600 0.047 0.000 1.031 102 K CA 0.366 56.676 56.287 0.038 0.000 1.079 102 K CB 0.513 33.026 32.500 0.022 0.000 0.857 102 K HN 0.647 nan 8.250 nan 0.000 0.535 103 T N 0.465 115.042 114.554 0.039 0.000 3.327 103 T HA 0.373 4.722 4.350 -0.001 0.000 0.373 103 T C -2.901 171.833 174.700 0.056 0.000 1.589 103 T CA -2.142 59.984 62.100 0.044 0.000 1.497 103 T CB 1.334 70.221 68.868 0.032 0.000 1.032 103 T HN -0.222 nan 8.240 nan 0.000 0.640 104 P HA 0.601 nan 4.420 nan 0.000 0.271 104 P C -0.579 176.762 177.300 0.069 0.000 1.218 104 P CA -0.594 62.598 63.100 0.153 0.000 0.780 104 P CB 0.634 32.521 31.700 0.312 0.000 0.901 105 M N 2.104 121.727 119.600 0.039 0.000 2.534 105 M HA 0.423 4.902 4.480 -0.001 0.000 0.280 105 M C -2.246 174.023 176.300 -0.052 0.000 1.217 105 M CA -0.419 54.862 55.300 -0.033 0.000 0.893 105 M CB 2.075 34.627 32.600 -0.080 0.000 1.730 105 M HN 0.529 nan 8.290 nan 0.000 0.483 106 D N 3.085 123.436 120.400 -0.081 0.000 2.622 106 D HA 0.295 4.934 4.640 -0.001 0.000 0.255 106 D C -0.227 176.029 176.300 -0.073 0.000 1.246 106 D CA -0.528 53.442 54.000 -0.050 0.000 0.795 106 D CB 0.945 41.747 40.800 0.004 0.000 1.369 106 D HN 0.753 nan 8.370 nan 0.000 0.425 107 M N 0.417 120.025 119.600 0.013 0.000 2.394 107 M HA 0.047 4.526 4.480 -0.001 0.000 0.264 107 M C 2.010 178.481 176.300 0.284 0.000 1.073 107 M CA 1.615 56.981 55.300 0.109 0.000 1.111 107 M CB -0.268 32.524 32.600 0.319 0.000 1.401 107 M HN 0.677 nan 8.290 nan 0.000 0.448 108 G N 0.422 109.399 108.800 0.296 0.000 2.421 108 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.216 108 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.216 108 G C 1.478 176.416 174.900 0.062 0.000 1.171 108 G CA 1.452 46.713 45.100 0.268 0.000 0.775 108 G HN 0.342 nan 8.290 nan 0.000 0.543 109 T N 1.354 115.907 114.554 -0.001 0.000 2.708 109 T HA -0.053 4.297 4.350 -0.001 0.000 0.266 109 T C 2.403 177.032 174.700 -0.118 0.000 1.037 109 T CA 1.059 63.108 62.100 -0.085 0.000 1.146 109 T CB -0.169 68.638 68.868 -0.100 0.000 0.865 109 T HN 0.247 nan 8.240 nan 0.000 0.435 110 I N 0.833 121.335 120.570 -0.113 0.000 2.226 110 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 110 I C 2.619 178.712 176.117 -0.040 0.000 1.100 110 I CA 1.290 62.525 61.300 -0.109 0.000 1.374 110 I CB -0.326 37.458 38.000 -0.360 0.000 1.057 110 I HN 0.192 nan 8.210 nan 0.000 0.413 111 K N 1.497 121.861 120.400 -0.061 0.000 2.032 111 K HA -0.229 4.090 4.320 -0.001 0.000 0.209 111 K C 2.138 178.674 176.600 -0.107 0.000 1.048 111 K CA 1.630 57.845 56.287 -0.121 0.000 0.927 111 K CB 0.019 32.328 32.500 -0.319 0.000 0.712 111 K HN 0.190 nan 8.250 nan 0.000 0.441 112 K N 0.111 120.446 120.400 -0.108 0.000 2.026 112 K HA -0.131 4.189 4.320 -0.001 0.000 0.208 112 K C 2.308 178.833 176.600 -0.125 0.000 1.048 112 K CA 1.528 57.749 56.287 -0.111 0.000 0.929 112 K CB -0.091 32.340 32.500 -0.116 0.000 0.713 112 K HN 0.144 nan 8.250 nan 0.000 0.439 113 R N 0.717 121.105 120.500 -0.186 0.000 2.091 113 R HA -0.108 4.231 4.340 -0.001 0.000 0.238 113 R C 2.377 178.624 176.300 -0.087 0.000 1.136 113 R CA 1.274 57.204 56.100 -0.284 0.000 0.959 113 R CB -0.390 29.566 30.300 -0.573 0.000 0.856 113 R HN 0.155 nan 8.270 nan 0.000 0.437 114 L N 0.411 121.679 121.223 0.075 0.000 2.027 114 L HA -0.155 4.185 4.340 -0.001 0.000 0.206 114 L C 2.164 179.078 176.870 0.073 0.000 1.074 114 L CA 1.403 56.347 54.840 0.173 0.000 0.745 114 L CB -0.320 41.851 42.059 0.186 0.000 0.898 114 L HN 0.207 nan 8.230 nan 0.000 0.433 115 E N 0.102 120.307 120.200 0.009 0.000 2.204 115 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 115 E C 0.963 177.563 176.600 -0.001 0.000 0.989 115 E CA 1.098 57.491 56.400 -0.011 0.000 0.824 115 E CB -0.074 29.596 29.700 -0.049 0.000 0.756 115 E HN 0.532 nan 8.360 nan 0.000 0.477 116 N N 0.317 119.017 118.700 -0.000 0.000 2.251 116 N HA 0.090 4.829 4.740 -0.001 0.000 0.217 116 N C -1.021 174.515 175.510 0.043 0.000 1.124 116 N CA -0.141 52.917 53.050 0.012 0.000 0.843 116 N CB 0.380 38.865 38.487 -0.003 0.000 1.024 116 N HN 0.057 nan 8.380 nan 0.000 0.501 117 N N -0.031 118.703 118.700 0.057 0.000 2.688 117 N HA -0.290 4.449 4.740 -0.001 0.000 0.258 117 N C -0.170 175.388 175.510 0.081 0.000 1.016 117 N CA 0.157 53.254 53.050 0.078 0.000 0.747 117 N CB -0.980 37.539 38.487 0.053 0.000 0.895 117 N HN 0.437 nan 8.380 nan 0.000 0.543 118 Y N -0.039 120.185 120.300 -0.128 0.000 2.420 118 Y HA 0.087 4.636 4.550 -0.001 0.000 0.292 118 Y C 0.229 176.049 175.900 -0.132 0.000 1.119 118 Y CA 0.723 58.698 58.100 -0.208 0.000 1.229 118 Y CB 0.273 38.484 38.460 -0.416 0.000 1.026 118 Y HN 0.231 nan 8.280 nan 0.000 0.554 119 Y N -0.836 119.543 120.300 0.131 0.000 2.307 119 Y HA 0.007 4.557 4.550 -0.000 0.000 0.324 119 Y C 1.170 177.140 175.900 0.117 0.000 1.238 119 Y CA -0.813 57.351 58.100 0.105 0.000 1.280 119 Y CB 0.238 38.790 38.460 0.154 0.000 1.248 119 Y HN 0.190 nan 8.280 nan 0.000 0.508 120 W N 2.193 123.576 121.300 0.138 0.000 2.574 120 W HA -0.019 4.640 4.660 -0.001 0.000 0.282 120 W C -0.622 175.945 176.519 0.080 0.000 1.197 120 W CA 1.303 58.691 57.345 0.070 0.000 1.376 120 W CB 0.372 29.848 29.460 0.026 0.000 1.091 120 W HN 0.807 nan 8.180 nan 0.000 0.569 121 N N -1.787 117.045 118.700 0.220 0.000 2.647 121 N HA 0.382 5.122 4.740 -0.001 0.000 0.266 121 N C 0.201 175.725 175.510 0.022 0.000 1.373 121 N CA 0.120 53.215 53.050 0.076 0.000 0.807 121 N CB 0.738 39.317 38.487 0.153 0.000 1.513 121 N HN -0.171 nan 8.380 nan 0.000 0.505 122 A N -0.466 122.349 122.820 -0.008 0.000 1.930 122 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 122 A C 1.947 179.519 177.584 -0.020 0.000 1.175 122 A CA 2.120 54.138 52.037 -0.032 0.000 0.627 122 A CB -1.091 17.907 19.000 -0.004 0.000 0.815 122 A HN 0.667 nan 8.150 nan 0.000 0.443 123 Q N -0.063 119.752 119.800 0.026 0.000 2.135 123 Q HA -0.238 4.101 4.340 -0.001 0.000 0.204 123 Q C 1.946 177.977 176.000 0.053 0.000 0.981 123 Q CA 2.172 58.008 55.803 0.056 0.000 0.856 123 Q CB -0.591 28.190 28.738 0.072 0.000 0.902 123 Q HN 0.868 nan 8.270 nan 0.000 0.425 124 E N -0.774 119.449 120.200 0.038 0.000 2.085 124 E HA -0.182 4.168 4.350 -0.001 0.000 0.194 124 E C 2.324 178.884 176.600 -0.066 0.000 0.994 124 E CA 1.367 57.810 56.400 0.071 0.000 0.801 124 E CB -0.445 29.395 29.700 0.234 0.000 0.743 124 E HN 0.658 nan 8.360 nan 0.000 0.453 125 C N 0.544 119.586 119.300 -0.429 0.000 2.466 125 C HA -0.046 4.414 4.460 -0.001 0.000 0.278 125 C C 2.568 177.617 174.990 0.099 0.000 1.288 125 C CA 0.235 58.962 59.018 -0.485 0.000 1.722 125 C CB -0.870 26.441 27.740 -0.716 0.000 2.017 125 C HN 0.356 nan 8.230 nan 0.000 0.488 126 I N 0.949 121.635 120.570 0.194 0.000 2.208 126 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 126 I C 2.694 179.003 176.117 0.319 0.000 1.097 126 I CA 1.958 63.499 61.300 0.402 0.000 1.363 126 I CB -0.600 37.572 38.000 0.286 0.000 1.051 126 I HN 0.414 nan 8.210 nan 0.000 0.413 127 Q N 1.168 121.077 119.800 0.181 0.000 2.084 127 Q HA -0.238 4.102 4.340 -0.001 0.000 0.202 127 Q C 1.649 177.702 176.000 0.089 0.000 0.978 127 Q CA 1.910 57.796 55.803 0.137 0.000 0.844 127 Q CB -0.216 28.590 28.738 0.114 0.000 0.898 127 Q HN 0.413 nan 8.270 nan 0.000 0.426 128 D N -0.752 119.686 120.400 0.062 0.000 2.097 128 D HA -0.148 4.492 4.640 -0.001 0.000 0.195 128 D C 1.578 177.762 176.300 -0.194 0.000 0.989 128 D CA 1.067 55.038 54.000 -0.047 0.000 0.827 128 D CB -0.353 40.419 40.800 -0.046 0.000 0.966 128 D HN 0.282 nan 8.370 nan 0.000 0.456 129 F N 1.357 121.181 119.950 -0.210 0.000 2.095 129 F HA -0.140 4.387 4.527 -0.001 0.000 0.298 129 F C 2.312 177.742 175.800 -0.617 0.000 1.104 129 F CA 0.927 58.586 58.000 -0.569 0.000 1.232 129 F CB -0.445 38.065 39.000 -0.816 0.000 0.987 129 F HN -0.057 nan 8.300 nan 0.000 0.475 130 N N -0.382 118.291 118.700 -0.045 0.000 2.166 130 N HA -0.133 4.607 4.740 -0.001 0.000 0.186 130 N C 1.839 177.360 175.510 0.019 0.000 1.019 130 N CA 1.804 54.908 53.050 0.090 0.000 0.856 130 N CB -0.792 37.809 38.487 0.190 0.000 0.993 130 N HN 0.235 nan 8.380 nan 0.000 0.426 131 T N 1.747 116.282 114.554 -0.032 0.000 2.746 131 T HA -0.131 4.218 4.350 -0.001 0.000 0.267 131 T C 1.935 176.571 174.700 -0.107 0.000 1.039 131 T CA 1.017 63.094 62.100 -0.038 0.000 1.142 131 T CB -0.127 68.726 68.868 -0.025 0.000 0.866 131 T HN 0.261 nan 8.240 nan 0.000 0.444 132 M N 0.114 119.568 119.600 -0.243 0.000 2.080 132 M HA -0.121 4.358 4.480 -0.001 0.000 0.260 132 M C 1.719 177.817 176.300 -0.336 0.000 1.068 132 M CA 1.911 57.022 55.300 -0.314 0.000 1.109 132 M CB -0.282 32.007 32.600 -0.519 0.000 1.342 132 M HN 0.193 nan 8.290 nan 0.000 0.405 133 F N 0.351 120.135 119.950 -0.278 0.000 2.102 133 F HA -0.156 4.370 4.527 -0.001 0.000 0.298 133 F C 2.578 178.017 175.800 -0.601 0.000 1.105 133 F CA 1.806 59.502 58.000 -0.508 0.000 1.239 133 F CB -1.626 37.146 39.000 -0.379 0.000 0.991 133 F HN 0.169 nan 8.300 nan 0.000 0.474 134 T N 0.159 114.684 114.554 -0.049 0.000 2.720 134 T HA -0.184 4.166 4.350 -0.001 0.000 0.268 134 T C 1.789 176.493 174.700 0.007 0.000 1.037 134 T CA 1.551 63.678 62.100 0.045 0.000 1.144 134 T CB -0.392 68.535 68.868 0.098 0.000 0.864 134 T HN 0.150 nan 8.240 nan 0.000 0.444 135 N N 0.728 119.414 118.700 -0.022 0.000 2.104 135 N HA -0.097 4.643 4.740 -0.001 0.000 0.190 135 N C 2.135 177.683 175.510 0.063 0.000 1.024 135 N CA 0.885 53.942 53.050 0.011 0.000 0.853 135 N CB -1.046 37.454 38.487 0.023 0.000 1.008 135 N HN 0.412 nan 8.380 nan 0.000 0.424 136 C N 0.546 119.848 119.300 0.003 0.000 2.432 136 C HA -0.121 4.338 4.460 -0.001 0.000 0.277 136 C C 2.372 177.438 174.990 0.127 0.000 1.249 136 C CA 0.498 59.556 59.018 0.068 0.000 1.725 136 C CB -1.338 26.404 27.740 0.004 0.000 2.028 136 C HN 0.390 nan 8.230 nan 0.000 0.477 137 Y N 0.991 121.374 120.300 0.138 0.000 2.242 137 Y HA 0.057 4.607 4.550 -0.001 0.000 0.291 137 Y C 2.307 178.245 175.900 0.063 0.000 1.137 137 Y CA 0.998 59.149 58.100 0.085 0.000 1.181 137 Y CB -0.968 37.531 38.460 0.065 0.000 0.989 137 Y HN 0.309 nan 8.280 nan 0.000 0.527 138 I N -1.508 119.182 120.570 0.201 0.000 2.202 138 I HA -0.341 3.828 4.170 -0.001 0.000 0.242 138 I C 2.266 178.438 176.117 0.092 0.000 1.091 138 I CA 1.679 63.048 61.300 0.115 0.000 1.368 138 I CB -0.445 37.599 38.000 0.074 0.000 1.058 138 I HN 0.128 nan 8.210 nan 0.000 0.410 139 Y N 1.627 121.930 120.300 0.005 0.000 2.220 139 Y HA -0.009 4.541 4.550 -0.001 0.000 0.291 139 Y C 1.439 177.361 175.900 0.037 0.000 1.129 139 Y CA 0.918 59.011 58.100 -0.012 0.000 1.161 139 Y CB -0.009 38.446 38.460 -0.008 0.000 0.997 139 Y HN 0.134 nan 8.280 nan 0.000 0.522 140 N N 0.870 119.598 118.700 0.046 0.000 2.447 140 N HA 0.161 4.901 4.740 -0.001 0.000 0.271 140 N C -0.921 174.573 175.510 -0.027 0.000 1.226 140 N CA -0.427 52.616 53.050 -0.012 0.000 0.980 140 N CB 0.782 39.346 38.487 0.129 0.000 1.206 140 N HN 0.112 nan 8.380 nan 0.000 0.558 141 K N 1.047 121.428 120.400 -0.032 0.000 2.174 141 K HA 0.365 4.684 4.320 -0.001 0.000 0.275 141 K C -2.323 174.279 176.600 0.004 0.000 1.015 141 K CA -1.400 54.871 56.287 -0.026 0.000 0.933 141 K CB 0.392 32.870 32.500 -0.037 0.000 1.025 141 K HN 0.271 nan 8.250 nan 0.000 0.463 142 P HA -0.064 nan 4.420 nan 0.000 0.265 142 P C 0.676 177.971 177.300 -0.009 0.000 1.193 142 P CA 0.758 63.851 63.100 -0.010 0.000 0.765 142 P CB 0.527 32.210 31.700 -0.028 0.000 0.823 143 G N 1.704 110.500 108.800 -0.007 0.000 2.234 143 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.260 143 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.260 143 G C 0.125 175.023 174.900 -0.003 0.000 0.987 143 G CA -0.094 45.002 45.100 -0.007 0.000 0.625 143 G HN 0.512 nan 8.290 nan 0.000 0.532 144 D N 0.969 121.372 120.400 0.005 0.000 2.419 144 D HA 0.249 4.889 4.640 -0.001 0.000 0.236 144 D C 1.390 177.682 176.300 -0.012 0.000 1.165 144 D CA -0.112 53.889 54.000 0.001 0.000 0.882 144 D CB 0.418 41.226 40.800 0.013 0.000 1.201 144 D HN 0.110 nan 8.370 nan 0.000 0.443 145 D N 1.045 121.424 120.400 -0.034 0.000 2.116 145 D HA -0.173 4.467 4.640 -0.001 0.000 0.193 145 D C 1.953 178.181 176.300 -0.119 0.000 0.998 145 D CA 0.694 54.644 54.000 -0.085 0.000 0.836 145 D CB -0.078 40.675 40.800 -0.078 0.000 0.951 145 D HN 0.443 nan 8.370 nan 0.000 0.449 146 I N 0.330 120.848 120.570 -0.086 0.000 2.361 146 I HA -0.220 3.950 4.170 -0.001 0.000 0.251 146 I C 1.976 178.145 176.117 0.086 0.000 1.133 146 I CA 0.655 61.909 61.300 -0.076 0.000 1.413 146 I CB 0.228 38.160 38.000 -0.112 0.000 1.073 146 I HN -0.157 nan 8.210 nan 0.000 0.424 147 V N 1.139 121.115 119.914 0.103 0.000 2.358 147 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 147 V C 2.346 178.531 176.094 0.152 0.000 1.047 147 V CA 1.674 64.100 62.300 0.210 0.000 1.035 147 V CB -0.494 31.439 31.823 0.183 0.000 0.658 147 V HN 0.404 nan 8.190 nan 0.000 0.452 148 L N -1.127 120.116 121.223 0.032 0.000 2.083 148 L HA -0.232 4.107 4.340 -0.001 0.000 0.209 148 L C 2.522 179.372 176.870 -0.032 0.000 1.083 148 L CA 1.727 56.561 54.840 -0.011 0.000 0.752 148 L CB -0.500 41.520 42.059 -0.065 0.000 0.899 148 L HN 0.320 nan 8.230 nan 0.000 0.433 149 M N -0.575 118.947 119.600 -0.131 0.000 2.086 149 M HA -0.180 4.300 4.480 -0.001 0.000 0.261 149 M C 2.582 178.936 176.300 0.090 0.000 1.067 149 M CA 1.943 57.180 55.300 -0.106 0.000 1.116 149 M CB -0.543 31.956 32.600 -0.169 0.000 1.348 149 M HN 0.297 nan 8.290 nan 0.000 0.407 150 A N 0.059 122.947 122.820 0.114 0.000 1.908 150 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 150 A C 2.007 179.564 177.584 -0.045 0.000 1.181 150 A CA 2.134 54.138 52.037 -0.055 0.000 0.627 150 A CB -0.895 18.104 19.000 -0.001 0.000 0.818 150 A HN 0.600 nan 8.150 nan 0.000 0.445 151 E N -0.207 120.044 120.200 0.086 0.000 2.077 151 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 151 E C 2.114 178.684 176.600 -0.050 0.000 0.989 151 E CA 1.070 57.477 56.400 0.012 0.000 0.800 151 E CB -0.266 29.444 29.700 0.018 0.000 0.746 151 E HN 0.545 nan 8.360 nan 0.000 0.452 152 A N 0.947 123.782 122.820 0.024 0.000 1.902 152 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 152 A C 2.193 179.706 177.584 -0.119 0.000 1.181 152 A CA 1.114 53.171 52.037 0.034 0.000 0.623 152 A CB -0.597 18.554 19.000 0.251 0.000 0.818 152 A HN 0.306 nan 8.150 nan 0.000 0.443 153 L N -0.959 120.161 121.223 -0.172 0.000 2.093 153 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 153 L C 2.629 179.410 176.870 -0.148 0.000 1.085 153 L CA 1.687 56.430 54.840 -0.162 0.000 0.755 153 L CB -0.482 41.540 42.059 -0.062 0.000 0.904 153 L HN 0.565 nan 8.230 nan 0.000 0.435 154 E N 0.742 120.653 120.200 -0.481 0.000 2.106 154 E HA -0.274 4.075 4.350 -0.001 0.000 0.192 154 E C 2.222 178.706 176.600 -0.194 0.000 0.984 154 E CA 1.103 57.061 56.400 -0.736 0.000 0.806 154 E CB 0.125 29.173 29.700 -1.087 0.000 0.750 154 E HN 0.299 nan 8.360 nan 0.000 0.458 155 K N 0.473 120.793 120.400 -0.134 0.000 2.032 155 K HA -0.175 4.145 4.320 -0.001 0.000 0.209 155 K C 2.217 178.805 176.600 -0.020 0.000 1.048 155 K CA 1.299 57.554 56.287 -0.055 0.000 0.927 155 K CB -0.109 32.371 32.500 -0.033 0.000 0.712 155 K HN 0.170 nan 8.250 nan 0.000 0.441 156 L N 0.149 121.368 121.223 -0.007 0.000 2.056 156 L HA -0.157 4.182 4.340 -0.001 0.000 0.207 156 L C 2.437 179.325 176.870 0.030 0.000 1.078 156 L CA 1.124 55.975 54.840 0.018 0.000 0.749 156 L CB -0.530 41.550 42.059 0.035 0.000 0.901 156 L HN 0.217 nan 8.230 nan 0.000 0.433 157 F N 0.864 120.756 119.950 -0.097 0.000 2.091 157 F HA -0.282 4.245 4.527 -0.001 0.000 0.299 157 F C 2.181 177.930 175.800 -0.085 0.000 1.103 157 F CA 1.723 59.653 58.000 -0.117 0.000 1.228 157 F CB -0.307 38.661 39.000 -0.052 0.000 0.984 157 F HN -0.122 nan 8.300 nan 0.000 0.477 158 L N -0.146 121.006 121.223 -0.118 0.000 2.083 158 L HA -0.240 4.099 4.340 -0.001 0.000 0.209 158 L C 2.567 179.333 176.870 -0.173 0.000 1.083 158 L CA 1.543 56.264 54.840 -0.198 0.000 0.752 158 L CB -0.825 41.204 42.059 -0.051 0.000 0.899 158 L HN 0.246 nan 8.230 nan 0.000 0.433 159 Q N -0.369 119.370 119.800 -0.102 0.000 2.084 159 Q HA -0.184 4.156 4.340 -0.001 0.000 0.202 159 Q C 2.204 178.164 176.000 -0.067 0.000 0.978 159 Q CA 1.129 56.892 55.803 -0.066 0.000 0.844 159 Q CB 0.053 28.772 28.738 -0.031 0.000 0.898 159 Q HN 0.305 nan 8.270 nan 0.000 0.426 160 K N 0.767 121.112 120.400 -0.092 0.000 2.062 160 K HA -0.082 4.238 4.320 -0.001 0.000 0.205 160 K C 2.107 178.708 176.600 0.001 0.000 1.051 160 K CA 1.004 57.276 56.287 -0.025 0.000 0.941 160 K CB -0.343 32.105 32.500 -0.086 0.000 0.719 160 K HN 0.423 nan 8.250 nan 0.000 0.440 161 I N -1.142 119.286 120.570 -0.236 0.000 2.928 161 I HA -0.064 4.105 4.170 -0.001 0.000 0.266 161 I C 1.778 177.793 176.117 -0.170 0.000 1.234 161 I CA 1.077 62.237 61.300 -0.233 0.000 1.483 161 I CB -0.374 37.331 38.000 -0.493 0.000 1.097 161 I HN -0.088 nan 8.210 nan 0.000 0.455 162 N N 2.137 120.750 118.700 -0.145 0.000 2.272 162 N HA -0.217 4.522 4.740 -0.001 0.000 0.185 162 N C 1.150 176.603 175.510 -0.094 0.000 1.014 162 N CA 1.462 54.451 53.050 -0.102 0.000 0.870 162 N CB -0.096 38.345 38.487 -0.077 0.000 0.975 162 N HN 0.566 nan 8.380 nan 0.000 0.433 163 E N -0.401 119.746 120.200 -0.088 0.000 2.609 163 E HA 0.065 4.415 4.350 -0.001 0.000 0.208 163 E C -0.746 175.652 176.600 -0.337 0.000 1.013 163 E CA -0.508 55.816 56.400 -0.126 0.000 1.093 163 E CB 0.260 29.937 29.700 -0.039 0.000 1.129 163 E HN 0.222 nan 8.360 nan 0.000 0.450 164 L N 3.577 124.582 121.223 -0.362 0.000 2.601 164 L HA 0.044 4.383 4.340 -0.001 0.000 0.277 164 L C -1.997 174.589 176.870 -0.473 0.000 1.219 164 L CA -0.905 53.594 54.840 -0.568 0.000 0.915 164 L CB 0.134 42.032 42.059 -0.268 0.000 1.160 164 L HN -0.029 nan 8.230 nan 0.000 0.494 165 P HA 0.136 nan 4.420 nan 0.000 0.272 165 P C -0.873 176.310 177.300 -0.195 0.000 1.230 165 P CA -0.481 62.428 63.100 -0.319 0.000 0.788 165 P CB 0.163 31.695 31.700 -0.279 0.000 0.949 166 T N -1.237 113.239 114.554 -0.131 0.000 2.930 166 T HA 0.085 4.435 4.350 -0.001 0.000 0.306 166 T C 0.444 175.098 174.700 -0.078 0.000 1.045 166 T CA -0.614 61.431 62.100 -0.090 0.000 1.134 166 T CB 0.105 68.933 68.868 -0.067 0.000 0.961 166 T HN 0.345 nan 8.240 nan 0.000 0.545 167 E N 2.159 122.322 120.200 -0.063 0.000 2.465 167 E HA 0.005 4.354 4.350 -0.001 0.000 0.260 167 E C 0.530 177.103 176.600 -0.045 0.000 0.980 167 E CA 0.339 56.707 56.400 -0.053 0.000 0.927 167 E CB 0.585 30.259 29.700 -0.044 0.000 0.934 167 E HN 0.637 nan 8.360 nan 0.000 0.459 168 E N 0.000 120.174 120.200 -0.044 0.000 2.725 168 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 168 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 168 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440