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 1b6b_1_A DATA FIRST_RESID 34 DATA SEQUENCE ANEFRCLTPE DAAGVFEIER EAFISVSGNC PLNLDEVQHF LTLCPELSLG DATA SEQUENCE WFVEGRLVAF IIGSLWDEER LTQESLALHR PRGHSAHLHA LAVHRSFRQQ DATA SEQUENCE GKGSVLLWRY LHHVGAQPAV RRAVLMCEDA LVPFYQRFGF HPAGPCAIVV DATA SEQUENCE GSLTFTEMHC SLRGHAAL 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 34 A HA 0.000 nan 4.320 nan 0.000 0.244 34 A C 0.000 177.675 177.584 0.152 0.000 1.274 34 A CA 0.000 52.101 52.037 0.107 0.000 0.836 34 A CB 0.000 19.053 19.000 0.088 0.000 0.831 35 N N 0.557 119.352 118.700 0.158 0.000 3.357 35 N HA 0.218 4.953 4.740 -0.008 0.000 0.206 35 N C -1.640 173.964 175.510 0.157 0.000 1.458 35 N CA 0.090 53.261 53.050 0.201 0.000 0.776 35 N CB 0.886 39.520 38.487 0.245 0.000 1.626 35 N HN 0.674 nan 8.380 nan 0.000 0.644 36 E N 1.189 121.459 120.200 0.117 0.000 2.227 36 E HA 0.481 4.826 4.350 -0.008 0.000 0.268 36 E C -1.157 175.472 176.600 0.048 0.000 0.907 36 E CA -0.630 55.855 56.400 0.143 0.000 0.786 36 E CB 1.868 31.627 29.700 0.099 0.000 1.191 36 E HN 0.217 nan 8.360 nan 0.000 0.411 37 F N 2.337 122.311 119.950 0.040 0.000 2.430 37 F HA 0.385 4.906 4.527 -0.009 0.000 0.362 37 F C 0.031 175.852 175.800 0.034 0.000 1.103 37 F CA -0.705 57.311 58.000 0.027 0.000 1.045 37 F CB 0.931 39.858 39.000 -0.122 0.000 1.276 37 F HN 0.316 nan 8.300 nan 0.000 0.444 38 R N 0.631 121.284 120.500 0.255 0.000 2.855 38 R HA 0.827 5.162 4.340 -0.008 0.000 0.266 38 R C -1.111 175.277 176.300 0.146 0.000 1.034 38 R CA -0.831 55.341 56.100 0.120 0.000 0.944 38 R CB 0.698 31.019 30.300 0.035 0.000 1.219 38 R HN 0.403 nan 8.270 nan 0.000 0.474 39 C N 1.041 120.381 119.300 0.067 0.000 2.705 39 C HA 0.259 4.714 4.460 -0.008 0.000 0.382 39 C C 0.808 175.880 174.990 0.135 0.000 1.322 39 C CA -0.379 58.704 59.018 0.109 0.000 2.290 39 C CB -0.559 27.253 27.740 0.119 0.000 2.650 39 C HN 0.493 nan 8.230 nan 0.000 0.695 40 L N 1.312 122.606 121.223 0.119 0.000 2.387 40 L HA 0.613 4.948 4.340 -0.008 0.000 0.266 40 L C 0.656 177.552 176.870 0.043 0.000 1.059 40 L CA 0.034 54.921 54.840 0.079 0.000 0.801 40 L CB 1.259 43.314 42.059 -0.007 0.000 1.223 40 L HN 0.881 nan 8.230 nan 0.000 0.456 41 T N -3.273 111.292 114.554 0.018 0.000 2.901 41 T HA 0.399 4.744 4.350 -0.008 0.000 0.293 41 T C -2.365 172.337 174.700 0.004 0.000 1.084 41 T CA -1.890 60.217 62.100 0.012 0.000 1.008 41 T CB 2.028 70.898 68.868 0.003 0.000 1.170 41 T HN 0.201 nan 8.240 nan 0.000 0.509 42 P HA -0.089 nan 4.420 nan 0.000 0.216 42 P C 1.115 178.431 177.300 0.027 0.000 1.150 42 P CA 1.139 64.257 63.100 0.030 0.000 0.843 42 P CB 0.094 31.814 31.700 0.033 0.000 0.787 43 E N -0.426 119.783 120.200 0.014 0.000 2.038 43 E HA -0.193 4.152 4.350 -0.008 0.000 0.195 43 E C 1.851 178.450 176.600 -0.001 0.000 1.000 43 E CA 1.341 57.748 56.400 0.012 0.000 0.803 43 E CB -1.040 28.662 29.700 0.004 0.000 0.750 43 E HN 0.309 nan 8.360 nan 0.000 0.448 44 D N 0.182 120.570 120.400 -0.020 0.000 2.106 44 D HA -0.227 4.408 4.640 -0.008 0.000 0.191 44 D C 1.898 178.107 176.300 -0.151 0.000 0.997 44 D CA 1.675 55.639 54.000 -0.060 0.000 0.834 44 D CB -0.299 40.467 40.800 -0.057 0.000 0.956 44 D HN 0.220 nan 8.370 nan 0.000 0.448 45 A N 1.497 124.228 122.820 -0.149 0.000 1.883 45 A HA -0.148 4.167 4.320 -0.008 0.000 0.217 45 A C 2.415 179.953 177.584 -0.077 0.000 1.186 45 A CA 2.719 54.639 52.037 -0.195 0.000 0.624 45 A CB -0.872 18.121 19.000 -0.012 0.000 0.822 45 A HN 0.270 nan 8.150 nan 0.000 0.444 46 A N -0.651 122.221 122.820 0.086 0.000 1.940 46 A HA 0.055 4.370 4.320 -0.008 0.000 0.219 46 A C 2.413 180.057 177.584 0.099 0.000 1.176 46 A CA 2.072 54.212 52.037 0.172 0.000 0.631 46 A CB -1.425 17.640 19.000 0.108 0.000 0.814 46 A HN 0.852 nan 8.150 nan 0.000 0.446 47 G N -0.946 107.864 108.800 0.017 0.000 2.443 47 G HA2 -0.032 3.923 3.960 -0.008 0.000 0.219 47 G HA3 -0.032 3.923 3.960 -0.008 0.000 0.219 47 G C 1.413 176.309 174.900 -0.006 0.000 1.131 47 G CA 1.163 46.270 45.100 0.011 0.000 0.775 47 G HN 0.342 nan 8.290 nan 0.000 0.547 48 V N 0.130 119.982 119.914 -0.104 0.000 2.407 48 V HA -0.004 4.111 4.120 -0.008 0.000 0.245 48 V C 2.373 178.406 176.094 -0.102 0.000 1.041 48 V CA 1.073 63.298 62.300 -0.125 0.000 1.040 48 V CB -0.566 31.053 31.823 -0.339 0.000 0.671 48 V HN 0.283 nan 8.190 nan 0.000 0.455 49 F N 1.435 121.413 119.950 0.047 0.000 2.325 49 F HA -0.080 4.441 4.527 -0.009 0.000 0.299 49 F C 2.287 178.103 175.800 0.027 0.000 1.090 49 F CA 1.204 59.227 58.000 0.038 0.000 1.392 49 F CB -0.538 38.477 39.000 0.024 0.000 1.053 49 F HN 0.376 nan 8.300 nan 0.000 0.521 50 E N -0.533 119.778 120.200 0.185 0.000 2.463 50 E HA 0.076 4.421 4.350 -0.008 0.000 0.191 50 E C 0.479 177.123 176.600 0.073 0.000 1.083 50 E CA 0.191 56.658 56.400 0.112 0.000 0.872 50 E CB -0.054 29.697 29.700 0.085 0.000 0.966 50 E HN 0.319 nan 8.360 nan 0.000 0.491 51 I N 0.155 120.766 120.570 0.068 0.000 3.580 51 I HA 0.188 4.353 4.170 -0.008 0.000 0.296 51 I C 0.666 176.800 176.117 0.030 0.000 1.146 51 I CA -1.327 59.995 61.300 0.037 0.000 1.051 51 I CB 1.797 39.809 38.000 0.021 0.000 1.364 51 I HN -0.073 nan 8.210 nan 0.000 0.482 52 E N 0.955 121.157 120.200 0.004 0.000 3.744 52 E HA 0.207 4.553 4.350 -0.008 0.000 0.519 52 E C -0.129 176.462 176.600 -0.014 0.000 0.605 52 E CA 0.681 57.078 56.400 -0.005 0.000 3.302 52 E CB -0.105 29.584 29.700 -0.019 0.000 1.647 52 E HN 0.571 nan 8.360 nan 0.000 0.425 53 R N 0.887 121.360 120.500 -0.046 0.000 2.604 53 R HA 0.469 4.804 4.340 -0.008 0.000 0.281 53 R C -1.364 174.863 176.300 -0.122 0.000 1.020 53 R CA -0.667 55.399 56.100 -0.057 0.000 0.899 53 R CB 1.363 31.648 30.300 -0.024 0.000 1.205 53 R HN 0.245 nan 8.270 nan 0.000 0.450 54 E N 0.678 120.781 120.200 -0.163 0.000 2.238 54 E HA 0.715 5.060 4.350 -0.008 0.000 0.267 54 E C -0.194 176.345 176.600 -0.103 0.000 0.887 54 E CA -0.183 56.079 56.400 -0.229 0.000 0.769 54 E CB 2.136 31.436 29.700 -0.667 0.000 1.187 54 E HN 1.033 nan 8.360 nan 0.000 0.416 55 A N 1.808 124.577 122.820 -0.084 0.000 2.555 55 A HA 0.390 4.705 4.320 -0.008 0.000 0.233 55 A C 0.258 177.794 177.584 -0.079 0.000 1.060 55 A CA 0.540 52.536 52.037 -0.067 0.000 0.759 55 A CB -0.440 18.522 19.000 -0.064 0.000 0.995 55 A HN 0.567 nan 8.150 nan 0.000 0.506 56 F N 1.213 121.113 119.950 -0.083 0.000 2.370 56 F HA 0.587 5.109 4.527 -0.008 0.000 0.319 56 F C 0.405 176.120 175.800 -0.141 0.000 1.129 56 F CA -0.633 57.305 58.000 -0.103 0.000 1.109 56 F CB 0.117 39.073 39.000 -0.075 0.000 1.262 56 F HN 0.750 nan 8.300 nan 0.000 0.534 57 I N 2.967 123.432 120.570 -0.175 0.000 2.576 57 I HA 0.274 4.439 4.170 -0.008 0.000 0.288 57 I C 1.414 177.337 176.117 -0.324 0.000 1.126 57 I CA 0.354 61.497 61.300 -0.261 0.000 1.362 57 I CB -0.120 37.703 38.000 -0.296 0.000 1.419 57 I HN 1.234 nan 8.210 nan 0.000 0.533 58 S N 3.367 118.884 115.700 -0.304 0.000 3.313 58 S HA -0.182 4.283 4.470 -0.008 0.000 0.384 58 S C 0.013 174.482 174.600 -0.218 0.000 0.956 58 S CA 0.827 58.858 58.200 -0.282 0.000 1.212 58 S CB -2.130 60.824 63.200 -0.410 0.000 0.892 58 S HN 1.051 nan 8.310 nan 0.000 0.469 59 V N 0.580 120.404 119.914 -0.152 0.000 2.891 59 V HA 0.703 4.819 4.120 -0.008 0.000 0.304 59 V C 0.118 176.177 176.094 -0.057 0.000 1.171 59 V CA 0.036 62.280 62.300 -0.093 0.000 0.943 59 V CB 2.384 34.164 31.823 -0.072 0.000 1.037 59 V HN 0.994 nan 8.190 nan 0.000 0.427 60 S N 4.285 119.963 115.700 -0.037 0.000 2.730 60 S HA 0.913 5.378 4.470 -0.008 0.000 0.284 60 S C 1.059 175.656 174.600 -0.004 0.000 1.153 60 S CA 0.424 58.610 58.200 -0.023 0.000 0.995 60 S CB 1.508 64.694 63.200 -0.023 0.000 1.058 60 S HN 2.551 nan 8.310 nan 0.000 0.552 61 G N 1.550 110.350 108.800 0.001 0.000 5.155 61 G HA2 -0.301 3.654 3.960 -0.008 0.000 0.239 61 G HA3 -0.301 3.654 3.960 -0.008 0.000 0.239 61 G C 0.194 175.111 174.900 0.029 0.000 1.409 61 G CA 0.185 45.293 45.100 0.014 0.000 0.927 61 G HN 0.783 nan 8.290 nan 0.000 0.710 62 N N 2.259 120.985 118.700 0.043 0.000 3.103 62 N HA 0.258 4.993 4.740 -0.008 0.000 0.305 62 N C 0.391 175.916 175.510 0.026 0.000 1.232 62 N CA 0.578 53.666 53.050 0.064 0.000 1.190 62 N CB -0.268 38.284 38.487 0.108 0.000 1.461 62 N HN 0.508 nan 8.380 nan 0.000 0.538 63 C N 1.636 120.947 119.300 0.019 0.000 2.705 63 C HA 0.164 4.619 4.460 -0.008 0.000 0.382 63 C C -1.310 173.685 174.990 0.008 0.000 1.322 63 C CA -1.047 57.973 59.018 0.003 0.000 2.290 63 C CB 0.218 27.961 27.740 0.005 0.000 2.650 63 C HN 0.504 nan 8.230 nan 0.000 0.695 64 P HA 0.082 nan 4.420 nan 0.000 0.260 64 P C -0.967 176.358 177.300 0.043 0.000 1.185 64 P CA 0.263 63.366 63.100 0.006 0.000 0.763 64 P CB 0.269 31.968 31.700 -0.001 0.000 0.776 65 L N 4.575 125.830 121.223 0.052 0.000 2.337 65 L HA 0.352 4.687 4.340 -0.008 0.000 0.269 65 L C 0.452 177.393 176.870 0.118 0.000 1.018 65 L CA -0.022 54.866 54.840 0.080 0.000 0.876 65 L CB 0.532 42.629 42.059 0.063 0.000 1.236 65 L HN 0.059 nan 8.230 nan 0.000 0.436 66 N N 3.454 122.265 118.700 0.184 0.000 2.236 66 N HA 0.209 4.944 4.740 -0.008 0.000 0.196 66 N C 0.234 175.955 175.510 0.352 0.000 1.114 66 N CA 0.003 53.221 53.050 0.279 0.000 0.859 66 N CB 0.127 38.791 38.487 0.296 0.000 0.982 66 N HN 0.505 nan 8.380 nan 0.000 0.493 67 L N 1.764 123.119 121.223 0.221 0.000 3.825 67 L HA -0.174 4.161 4.340 -0.008 0.000 0.314 67 L C 0.670 177.556 176.870 0.027 0.000 1.349 67 L CA 0.367 55.265 54.840 0.096 0.000 1.174 67 L CB -0.977 41.109 42.059 0.045 0.000 1.523 67 L HN 0.219 nan 8.230 nan 0.000 0.401 68 D N 0.103 120.513 120.400 0.016 0.000 2.673 68 D HA -0.277 4.358 4.640 -0.008 0.000 0.182 68 D C 1.477 177.792 176.300 0.024 0.000 1.212 68 D CA 2.028 56.014 54.000 -0.023 0.000 1.088 68 D CB 0.002 40.718 40.800 -0.140 0.000 1.101 68 D HN 0.578 nan 8.370 nan 0.000 0.409 69 E N -0.482 119.733 120.200 0.024 0.000 2.331 69 E HA -0.122 4.223 4.350 -0.008 0.000 0.199 69 E C 2.263 178.892 176.600 0.048 0.000 1.008 69 E CA 1.668 58.072 56.400 0.006 0.000 0.843 69 E CB -0.128 29.587 29.700 0.025 0.000 0.761 69 E HN 0.681 nan 8.360 nan 0.000 0.507 70 V N -2.821 117.166 119.914 0.121 0.000 3.359 70 V HA 0.077 4.192 4.120 -0.008 0.000 0.245 70 V C 2.319 178.474 176.094 0.102 0.000 1.247 70 V CA 0.477 62.877 62.300 0.168 0.000 1.145 70 V CB -0.060 31.961 31.823 0.329 0.000 0.906 70 V HN -0.015 nan 8.190 nan 0.000 0.464 71 Q N 1.988 121.915 119.800 0.212 0.000 2.173 71 Q HA -0.341 3.994 4.340 -0.008 0.000 0.208 71 Q C 2.196 178.248 176.000 0.087 0.000 0.989 71 Q CA 2.877 58.813 55.803 0.222 0.000 0.872 71 Q CB -0.498 28.416 28.738 0.294 0.000 0.909 71 Q HN 1.023 nan 8.270 nan 0.000 0.420 72 H N -2.509 116.464 119.070 -0.162 0.000 2.489 72 H HA -0.089 4.462 4.556 -0.009 0.000 0.293 72 H C 1.299 176.555 175.328 -0.119 0.000 1.066 72 H CA 0.994 56.932 56.048 -0.182 0.000 1.305 72 H CB -0.369 29.226 29.762 -0.277 0.000 1.386 72 H HN 0.211 nan 8.280 nan 0.000 0.551 73 F N 1.268 120.950 119.950 -0.446 0.000 2.216 73 F HA -0.024 4.498 4.527 -0.009 0.000 0.300 73 F C 1.873 177.586 175.800 -0.145 0.000 1.085 73 F CA 0.717 58.517 58.000 -0.333 0.000 1.326 73 F CB -0.347 38.495 39.000 -0.262 0.000 1.027 73 F HN 0.200 nan 8.300 nan 0.000 0.497 74 L N -1.101 120.179 121.223 0.096 0.000 2.622 74 L HA -0.067 4.268 4.340 -0.008 0.000 0.233 74 L C 1.619 178.513 176.870 0.040 0.000 1.156 74 L CA 0.690 55.569 54.840 0.065 0.000 0.866 74 L CB -0.746 41.345 42.059 0.054 0.000 0.980 74 L HN 0.137 nan 8.230 nan 0.000 0.448 75 T N -1.161 113.412 114.554 0.031 0.000 3.085 75 T HA 0.152 4.497 4.350 -0.008 0.000 0.241 75 T C 1.753 176.463 174.700 0.017 0.000 0.988 75 T CA 0.111 62.228 62.100 0.028 0.000 1.117 75 T CB 0.246 69.137 68.868 0.039 0.000 0.978 75 T HN 0.101 nan 8.240 nan 0.000 0.454 76 L N 1.467 122.693 121.223 0.005 0.000 2.240 76 L HA 0.164 4.499 4.340 -0.008 0.000 0.211 76 L C 0.815 177.572 176.870 -0.187 0.000 1.106 76 L CA 0.521 55.347 54.840 -0.025 0.000 0.793 76 L CB -0.134 41.949 42.059 0.040 0.000 0.927 76 L HN 0.495 nan 8.230 nan 0.000 0.446 77 C N -4.915 114.276 119.300 -0.182 0.000 3.166 77 C HA 0.332 4.787 4.460 -0.008 0.000 0.277 77 C C -1.984 172.977 174.990 -0.048 0.000 0.984 77 C CA -1.191 57.697 59.018 -0.217 0.000 1.142 77 C CB -0.292 27.091 27.740 -0.595 0.000 1.721 77 C HN -0.032 nan 8.230 nan 0.000 0.628 78 P HA -0.059 nan 4.420 nan 0.000 0.222 78 P C 1.292 178.651 177.300 0.097 0.000 1.147 78 P CA 1.661 64.795 63.100 0.057 0.000 0.790 78 P CB 0.253 31.982 31.700 0.049 0.000 0.780 79 E N -0.645 119.604 120.200 0.081 0.000 2.265 79 E HA -0.116 4.229 4.350 -0.008 0.000 0.196 79 E C 0.939 177.633 176.600 0.156 0.000 0.996 79 E CA 0.825 57.296 56.400 0.118 0.000 0.832 79 E CB -0.887 28.843 29.700 0.049 0.000 0.756 79 E HN 0.257 nan 8.360 nan 0.000 0.491 80 L N 0.544 121.849 121.223 0.136 0.000 2.728 80 L HA 0.186 4.521 4.340 -0.008 0.000 0.235 80 L C 0.107 177.197 176.870 0.367 0.000 1.197 80 L CA -0.193 54.770 54.840 0.205 0.000 0.992 80 L CB 0.030 42.168 42.059 0.132 0.000 1.263 80 L HN -0.008 nan 8.230 nan 0.000 0.484 81 S N -0.573 115.326 115.700 0.332 0.000 2.600 81 S HA 0.808 5.273 4.470 -0.008 0.000 0.300 81 S C -0.964 173.837 174.600 0.336 0.000 1.087 81 S CA -0.744 57.641 58.200 0.309 0.000 0.965 81 S CB 2.646 65.950 63.200 0.173 0.000 1.089 81 S HN -0.026 nan 8.310 nan 0.000 0.496 82 L N 1.826 123.236 121.223 0.311 0.000 2.580 82 L HA 0.642 4.977 4.340 -0.008 0.000 0.266 82 L C -0.234 176.760 176.870 0.208 0.000 0.955 82 L CA 0.037 55.025 54.840 0.245 0.000 0.886 82 L CB 1.178 43.438 42.059 0.334 0.000 1.263 82 L HN 1.136 nan 8.230 nan 0.000 0.406 83 G N 3.159 112.046 108.800 0.145 0.000 2.417 83 G HA2 0.464 4.419 3.960 -0.008 0.000 0.334 83 G HA3 0.464 4.419 3.960 -0.008 0.000 0.334 83 G C -2.041 172.705 174.900 -0.257 0.000 1.150 83 G CA -0.364 44.672 45.100 -0.106 0.000 0.923 83 G HN 0.558 nan 8.290 nan 0.000 0.485 84 W N 2.825 123.680 121.300 -0.741 0.000 2.361 84 W HA 0.685 5.339 4.660 -0.009 0.000 0.314 84 W C -1.995 173.996 176.519 -0.880 0.000 1.041 84 W CA -2.322 54.495 57.345 -0.879 0.000 1.241 84 W CB 0.850 29.884 29.460 -0.711 0.000 1.279 84 W HN 0.240 nan 8.180 nan 0.000 0.436 85 F N 5.102 125.074 119.950 0.037 0.000 2.482 85 F HA 0.454 4.977 4.527 -0.007 0.000 0.331 85 F C -0.034 175.815 175.800 0.082 0.000 1.115 85 F CA -1.173 56.841 58.000 0.023 0.000 0.955 85 F CB 1.508 40.492 39.000 -0.026 0.000 1.136 85 F HN -0.185 nan 8.300 nan 0.000 0.452 86 V N 2.503 122.525 119.914 0.180 0.000 2.357 86 V HA 0.259 4.374 4.120 -0.008 0.000 0.284 86 V C 0.054 176.225 176.094 0.128 0.000 1.018 86 V CA -1.010 61.379 62.300 0.148 0.000 0.841 86 V CB 0.998 32.857 31.823 0.061 0.000 0.991 86 V HN 0.877 nan 8.190 nan 0.000 0.437 87 E N 3.852 124.125 120.200 0.123 0.000 2.440 87 E HA -0.304 4.041 4.350 -0.008 0.000 0.246 87 E C 1.336 177.989 176.600 0.088 0.000 1.165 87 E CA 0.900 57.353 56.400 0.090 0.000 0.726 87 E CB -1.167 28.579 29.700 0.077 0.000 1.271 87 E HN 1.409 nan 8.360 nan 0.000 0.397 88 G N -0.058 108.813 108.800 0.119 0.000 2.299 88 G HA2 -0.415 3.540 3.960 -0.008 0.000 0.237 88 G HA3 -0.415 3.540 3.960 -0.008 0.000 0.237 88 G C 0.367 175.412 174.900 0.242 0.000 1.027 88 G CA 0.187 45.358 45.100 0.119 0.000 0.619 88 G HN 0.349 nan 8.290 nan 0.000 0.513 89 R N 0.823 121.427 120.500 0.174 0.000 2.370 89 R HA 0.397 4.732 4.340 -0.008 0.000 0.309 89 R C 0.044 176.369 176.300 0.042 0.000 1.059 89 R CA -0.625 55.547 56.100 0.120 0.000 0.981 89 R CB 0.211 30.546 30.300 0.058 0.000 0.972 89 R HN 0.347 nan 8.270 nan 0.000 0.437 90 L N 6.418 127.626 121.223 -0.026 0.000 2.456 90 L HA 0.029 4.364 4.340 -0.008 0.000 0.277 90 L C 0.316 176.996 176.870 -0.317 0.000 1.124 90 L CA 0.535 55.144 54.840 -0.385 0.000 0.880 90 L CB 1.253 43.091 42.059 -0.368 0.000 1.192 90 L HN 0.572 nan 8.230 nan 0.000 0.463 91 V N 4.719 124.337 119.914 -0.493 0.000 3.565 91 V HA 0.531 4.646 4.120 -0.008 0.000 0.260 91 V C 0.723 176.485 176.094 -0.553 0.000 1.231 91 V CA 0.704 62.603 62.300 -0.667 0.000 1.100 91 V CB -0.540 30.554 31.823 -1.215 0.000 0.807 91 V HN 0.922 nan 8.190 nan 0.000 0.454 92 A N 0.523 123.096 122.820 -0.411 0.000 2.597 92 A HA 0.783 5.098 4.320 -0.008 0.000 0.292 92 A C -1.473 176.051 177.584 -0.100 0.000 1.057 92 A CA -0.474 51.386 52.037 -0.294 0.000 0.674 92 A CB 1.372 20.231 19.000 -0.235 0.000 1.278 92 A HN 0.535 nan 8.150 nan 0.000 0.416 93 F N -1.324 118.485 119.950 -0.235 0.000 2.770 93 F HA 0.854 5.377 4.527 -0.007 0.000 0.313 93 F C -1.622 174.094 175.800 -0.140 0.000 1.154 93 F CA -1.137 56.754 58.000 -0.182 0.000 0.923 93 F CB 0.934 39.779 39.000 -0.259 0.000 1.301 93 F HN 0.493 nan 8.300 nan 0.000 0.449 94 I N 2.567 123.195 120.570 0.096 0.000 2.582 94 I HA 0.526 4.691 4.170 -0.008 0.000 0.292 94 I C -1.194 174.927 176.117 0.007 0.000 1.066 94 I CA -0.789 60.440 61.300 -0.119 0.000 1.053 94 I CB 2.369 40.093 38.000 -0.460 0.000 1.241 94 I HN 0.545 nan 8.210 nan 0.000 0.421 95 I N 4.544 125.110 120.570 -0.006 0.000 2.418 95 I HA 0.647 4.812 4.170 -0.008 0.000 0.287 95 I C 0.279 176.349 176.117 -0.078 0.000 1.008 95 I CA -0.217 61.122 61.300 0.064 0.000 1.104 95 I CB 1.916 40.033 38.000 0.195 0.000 1.264 95 I HN 0.691 nan 8.210 nan 0.000 0.438 96 G N 3.402 112.145 108.800 -0.094 0.000 3.022 96 G HA2 0.844 4.799 3.960 -0.008 0.000 0.284 96 G HA3 0.844 4.799 3.960 -0.008 0.000 0.284 96 G C -1.156 173.549 174.900 -0.323 0.000 1.375 96 G CA -0.432 44.502 45.100 -0.276 0.000 0.902 96 G HN 0.645 nan 8.290 nan 0.000 0.538 97 S N -1.821 113.713 115.700 -0.278 0.000 2.643 97 S HA 0.664 5.129 4.470 -0.008 0.000 0.270 97 S C -1.350 173.382 174.600 0.219 0.000 1.166 97 S CA -0.834 57.367 58.200 0.001 0.000 0.815 97 S CB 1.013 64.161 63.200 -0.087 0.000 1.139 97 S HN 0.621 nan 8.310 nan 0.000 0.472 98 L N 1.600 123.078 121.223 0.425 0.000 2.307 98 L HA 0.546 4.881 4.340 -0.008 0.000 0.282 98 L C -0.570 176.476 176.870 0.294 0.000 1.051 98 L CA -0.496 54.481 54.840 0.228 0.000 0.804 98 L CB 1.198 43.295 42.059 0.063 0.000 1.197 98 L HN 0.721 nan 8.230 nan 0.000 0.431 99 W N 4.232 125.545 121.300 0.021 0.000 2.736 99 W HA 0.239 4.895 4.660 -0.006 0.000 0.335 99 W C -0.650 175.836 176.519 -0.054 0.000 1.059 99 W CA -0.746 56.607 57.345 0.013 0.000 1.226 99 W CB 2.149 31.618 29.460 0.015 0.000 1.416 99 W HN 0.648 nan 8.180 nan 0.000 0.505 100 D N 2.014 121.857 120.400 -0.929 0.000 2.593 100 D HA 0.172 4.808 4.640 -0.008 0.000 0.241 100 D C -0.467 175.331 176.300 -0.837 0.000 1.257 100 D CA 0.028 53.581 54.000 -0.744 0.000 0.828 100 D CB 0.315 40.782 40.800 -0.556 0.000 1.049 100 D HN 0.405 nan 8.370 nan 0.000 0.490 101 E N -0.399 119.117 120.200 -1.140 0.000 2.416 101 E HA 0.177 4.522 4.350 -0.008 0.000 0.273 101 E C 0.106 176.641 176.600 -0.108 0.000 0.935 101 E CA -0.730 55.357 56.400 -0.522 0.000 0.784 101 E CB 2.167 31.640 29.700 -0.378 0.000 1.301 101 E HN -0.183 nan 8.360 nan 0.000 0.454 102 E N 0.871 121.081 120.200 0.018 0.000 2.110 102 E HA -0.102 4.243 4.350 -0.008 0.000 0.193 102 E C -0.041 176.686 176.600 0.211 0.000 0.988 102 E CA 1.533 57.986 56.400 0.088 0.000 0.804 102 E CB 0.385 30.134 29.700 0.082 0.000 0.745 102 E HN 0.166 nan 8.360 nan 0.000 0.458 103 R N -0.264 120.412 120.500 0.293 0.000 2.832 103 R HA 0.429 4.764 4.340 -0.008 0.000 0.271 103 R C -0.251 176.276 176.300 0.379 0.000 0.996 103 R CA -0.916 55.370 56.100 0.312 0.000 0.977 103 R CB 0.735 31.162 30.300 0.213 0.000 1.168 103 R HN 0.085 nan 8.270 nan 0.000 0.482 104 L N 0.841 122.137 121.223 0.121 0.000 2.439 104 L HA 0.452 4.787 4.340 -0.008 0.000 0.261 104 L C 0.864 177.681 176.870 -0.088 0.000 1.153 104 L CA -0.242 54.475 54.840 -0.204 0.000 0.808 104 L CB 1.194 43.069 42.059 -0.307 0.000 1.126 104 L HN 0.783 nan 8.230 nan 0.000 0.460 105 T N -2.953 111.469 114.554 -0.220 0.000 2.887 105 T HA 0.223 4.568 4.350 -0.008 0.000 0.292 105 T C 0.424 175.077 174.700 -0.078 0.000 1.087 105 T CA -0.850 61.216 62.100 -0.057 0.000 1.009 105 T CB 1.875 70.778 68.868 0.058 0.000 1.203 105 T HN 0.410 nan 8.240 nan 0.000 0.518 106 Q N 0.539 120.338 119.800 -0.003 0.000 2.096 106 Q HA -0.148 4.188 4.340 -0.008 0.000 0.204 106 Q C 1.914 177.916 176.000 0.004 0.000 0.982 106 Q CA 2.017 57.828 55.803 0.014 0.000 0.850 106 Q CB -0.227 28.531 28.738 0.033 0.000 0.901 106 Q HN 0.834 nan 8.270 nan 0.000 0.422 107 E N 0.255 120.461 120.200 0.009 0.000 2.150 107 E HA -0.121 4.224 4.350 -0.008 0.000 0.193 107 E C 2.047 178.645 176.600 -0.003 0.000 0.985 107 E CA 1.081 57.501 56.400 0.033 0.000 0.814 107 E CB -0.052 29.704 29.700 0.093 0.000 0.752 107 E HN 0.369 nan 8.360 nan 0.000 0.466 108 S N 1.563 117.133 115.700 -0.216 0.000 2.383 108 S HA -0.193 4.272 4.470 -0.008 0.000 0.229 108 S C 2.068 176.679 174.600 0.019 0.000 1.030 108 S CA 0.769 58.695 58.200 -0.457 0.000 1.002 108 S CB -0.535 61.800 63.200 -1.441 0.000 0.829 108 S HN 0.262 nan 8.310 nan 0.000 0.467 109 L N 0.649 121.913 121.223 0.069 0.000 2.263 109 L HA -0.010 4.325 4.340 -0.008 0.000 0.216 109 L C 1.997 178.854 176.870 -0.021 0.000 1.111 109 L CA 1.456 56.341 54.840 0.074 0.000 0.773 109 L CB -0.346 41.751 42.059 0.062 0.000 0.906 109 L HN 0.551 nan 8.230 nan 0.000 0.439 110 A N -1.971 120.908 122.820 0.099 0.000 2.635 110 A HA 0.412 4.727 4.320 -0.008 0.000 0.279 110 A C -0.258 177.529 177.584 0.338 0.000 1.122 110 A CA -0.415 51.729 52.037 0.179 0.000 0.965 110 A CB 0.234 19.247 19.000 0.023 0.000 1.221 110 A HN 0.169 nan 8.150 nan 0.000 0.566 111 L N -0.452 121.006 121.223 0.391 0.000 2.313 111 L HA 0.624 4.959 4.340 -0.008 0.000 0.268 111 L C -0.370 176.860 176.870 0.600 0.000 1.010 111 L CA -0.558 54.550 54.840 0.447 0.000 0.814 111 L CB 1.516 43.805 42.059 0.382 0.000 1.304 111 L HN 0.383 nan 8.230 nan 0.000 0.441 112 H N 1.888 121.205 119.070 0.410 0.000 3.078 112 H HA 0.490 5.041 4.556 -0.009 0.000 0.319 112 H C -1.194 174.279 175.328 0.242 0.000 0.995 112 H CA -0.587 55.664 56.048 0.338 0.000 1.417 112 H CB 0.745 30.697 29.762 0.317 0.000 1.598 112 H HN 0.268 nan 8.280 nan 0.000 0.515 113 R N 6.265 126.635 120.500 -0.217 0.000 2.233 113 R HA 0.180 4.515 4.340 -0.008 0.000 0.334 113 R C -2.092 173.930 176.300 -0.463 0.000 1.037 113 R CA -2.023 53.928 56.100 -0.248 0.000 0.920 113 R CB 0.805 31.001 30.300 -0.174 0.000 1.137 113 R HN 0.609 nan 8.270 nan 0.000 0.492 114 P HA -0.234 nan 4.420 nan 0.000 0.217 114 P C 0.849 178.049 177.300 -0.167 0.000 1.158 114 P CA 1.888 64.843 63.100 -0.242 0.000 0.887 114 P CB 0.300 31.964 31.700 -0.060 0.000 0.792 115 R N 0.396 120.784 120.500 -0.187 0.000 4.031 115 R HA 0.485 4.820 4.340 -0.008 0.000 0.269 115 R C 0.743 176.809 176.300 -0.390 0.000 1.668 115 R CA 0.335 56.305 56.100 -0.217 0.000 1.432 115 R CB -1.185 29.015 30.300 -0.168 0.000 1.374 115 R HN 0.315 nan 8.270 nan 0.000 0.681 116 G N -1.074 107.512 108.800 -0.357 0.000 2.410 116 G HA2 0.455 4.410 3.960 -0.008 0.000 0.330 116 G HA3 0.455 4.410 3.960 -0.008 0.000 0.330 116 G C -0.174 174.506 174.900 -0.366 0.000 1.142 116 G CA -0.388 44.465 45.100 -0.412 0.000 0.902 116 G HN 0.560 nan 8.290 nan 0.000 0.491 117 H N -0.055 118.961 119.070 -0.091 0.000 2.542 117 H HA 0.300 4.851 4.556 -0.009 0.000 0.283 117 H C 0.161 175.459 175.328 -0.050 0.000 1.059 117 H CA -0.127 55.879 56.048 -0.070 0.000 1.162 117 H CB 0.575 30.288 29.762 -0.080 0.000 1.539 117 H HN 0.238 nan 8.280 nan 0.000 0.543 118 S N 0.561 116.299 115.700 0.063 0.000 2.521 118 S HA 0.621 5.086 4.470 -0.008 0.000 0.295 118 S C -0.042 174.623 174.600 0.109 0.000 1.098 118 S CA -0.786 57.456 58.200 0.071 0.000 0.999 118 S CB 2.470 65.716 63.200 0.078 0.000 1.034 118 S HN 0.355 nan 8.310 nan 0.000 0.483 119 A N 2.417 125.293 122.820 0.093 0.000 2.343 119 A HA 0.333 4.648 4.320 -0.008 0.000 0.305 119 A C -0.184 177.489 177.584 0.148 0.000 1.308 119 A CA -0.286 51.828 52.037 0.128 0.000 0.949 119 A CB -0.467 18.608 19.000 0.126 0.000 1.148 119 A HN 0.963 nan 8.150 nan 0.000 0.545 120 H N 4.335 123.369 119.070 -0.060 0.000 2.782 120 H HA 0.292 4.843 4.556 -0.009 0.000 0.285 120 H C -0.510 174.457 175.328 -0.601 0.000 1.093 120 H CA -0.908 54.980 56.048 -0.268 0.000 1.410 120 H CB 0.382 29.989 29.762 -0.258 0.000 1.439 120 H HN 0.440 nan 8.280 nan 0.000 0.469 121 L N 6.088 127.189 121.223 -0.203 0.000 2.360 121 L HA 0.003 4.338 4.340 -0.008 0.000 0.276 121 L C 0.827 177.362 176.870 -0.559 0.000 1.121 121 L CA 0.225 54.832 54.840 -0.388 0.000 0.845 121 L CB 0.822 42.724 42.059 -0.263 0.000 1.143 121 L HN 0.860 nan 8.230 nan 0.000 0.452 122 H N 2.145 121.035 119.070 -0.301 0.000 2.788 122 H HA 0.420 4.971 4.556 -0.009 0.000 0.262 122 H C 0.268 175.503 175.328 -0.154 0.000 0.968 122 H CA 0.409 56.299 56.048 -0.264 0.000 1.218 122 H CB 1.400 31.009 29.762 -0.255 0.000 1.443 122 H HN 0.623 nan 8.280 nan 0.000 0.478 123 A N 0.876 123.664 122.820 -0.053 0.000 2.555 123 A HA 0.486 4.801 4.320 -0.008 0.000 0.297 123 A C -1.668 175.811 177.584 -0.176 0.000 1.060 123 A CA -0.569 51.422 52.037 -0.076 0.000 0.710 123 A CB 1.238 20.248 19.000 0.016 0.000 1.282 123 A HN 0.173 nan 8.150 nan 0.000 0.399 124 L N 2.527 123.625 121.223 -0.208 0.000 2.377 124 L HA 0.796 5.131 4.340 -0.008 0.000 0.270 124 L C -0.241 176.429 176.870 -0.333 0.000 0.991 124 L CA -0.430 54.252 54.840 -0.263 0.000 0.851 124 L CB 1.182 43.152 42.059 -0.149 0.000 1.218 124 L HN 1.055 nan 8.230 nan 0.000 0.420 125 A N 4.718 127.190 122.820 -0.580 0.000 2.355 125 A HA 0.749 5.064 4.320 -0.008 0.000 0.317 125 A C -1.123 176.180 177.584 -0.468 0.000 1.094 125 A CA -0.474 51.225 52.037 -0.564 0.000 0.764 125 A CB 1.910 20.424 19.000 -0.810 0.000 1.230 125 A HN 0.401 nan 8.150 nan 0.000 0.448 126 V N 4.349 124.128 119.914 -0.225 0.000 2.311 126 V HA 0.247 4.362 4.120 -0.008 0.000 0.275 126 V C 0.014 176.107 176.094 -0.002 0.000 1.022 126 V CA -0.463 61.749 62.300 -0.147 0.000 0.830 126 V CB 0.292 32.054 31.823 -0.103 0.000 1.012 126 V HN 0.957 nan 8.190 nan 0.000 0.452 127 H N 3.510 122.453 119.070 -0.211 0.000 2.598 127 H HA 0.466 5.017 4.556 -0.009 0.000 0.371 127 H C 1.566 176.921 175.328 0.046 0.000 1.468 127 H CA 0.747 56.731 56.048 -0.107 0.000 1.454 127 H CB 0.389 30.085 29.762 -0.110 0.000 1.579 127 H HN 0.760 nan 8.280 nan 0.000 0.611 128 R N 0.429 120.965 120.500 0.061 0.000 3.363 128 R HA -0.223 4.112 4.340 -0.008 0.000 0.239 128 R C 0.773 177.181 176.300 0.180 0.000 0.966 128 R CA 1.527 57.710 56.100 0.139 0.000 0.651 128 R CB -2.877 27.599 30.300 0.293 0.000 1.041 128 R HN 0.972 nan 8.270 nan 0.000 0.478 129 S N -2.457 113.300 115.700 0.095 0.000 3.436 129 S HA -0.141 4.324 4.470 -0.008 0.000 0.393 129 S C 0.114 174.724 174.600 0.018 0.000 0.914 129 S CA 0.802 59.020 58.200 0.029 0.000 1.317 129 S CB -1.487 61.684 63.200 -0.049 0.000 0.920 129 S HN 1.158 nan 8.310 nan 0.000 0.564 130 F N 1.741 121.621 119.950 -0.117 0.000 2.916 130 F HA 0.361 4.883 4.527 -0.009 0.000 0.294 130 F C 1.366 177.099 175.800 -0.113 0.000 1.189 130 F CA 0.330 58.252 58.000 -0.131 0.000 1.369 130 F CB -0.097 38.780 39.000 -0.204 0.000 0.961 130 F HN 0.611 nan 8.300 nan 0.000 0.508 131 R N -0.359 120.151 120.500 0.017 0.000 2.784 131 R HA 0.184 4.519 4.340 -0.008 0.000 0.266 131 R C 1.045 177.335 176.300 -0.017 0.000 1.044 131 R CA -0.045 56.045 56.100 -0.017 0.000 1.151 131 R CB -0.505 29.769 30.300 -0.044 0.000 1.037 131 R HN 0.491 nan 8.270 nan 0.000 0.478 132 Q N -1.175 118.617 119.800 -0.013 0.000 2.468 132 Q HA -0.234 4.102 4.340 -0.008 0.000 0.256 132 Q C 0.619 176.637 176.000 0.030 0.000 0.984 132 Q CA 1.962 57.766 55.803 0.003 0.000 1.110 132 Q CB -1.556 27.175 28.738 -0.012 0.000 1.527 132 Q HN 0.885 nan 8.270 nan 0.000 0.535 133 Q N -1.675 118.157 119.800 0.052 0.000 2.219 133 Q HA 0.328 4.663 4.340 -0.008 0.000 0.209 133 Q C 1.246 177.329 176.000 0.137 0.000 0.854 133 Q CA 0.362 56.216 55.803 0.085 0.000 0.960 133 Q CB 0.829 29.621 28.738 0.090 0.000 1.116 133 Q HN 0.537 nan 8.270 nan 0.000 0.500 134 G N 1.715 110.602 108.800 0.144 0.000 2.162 134 G HA2 -0.342 3.613 3.960 -0.008 0.000 0.260 134 G HA3 -0.342 3.613 3.960 -0.008 0.000 0.260 134 G C 0.862 175.933 174.900 0.285 0.000 0.976 134 G CA 0.703 45.932 45.100 0.216 0.000 0.655 134 G HN 0.301 nan 8.290 nan 0.000 0.533 135 K N 0.163 120.692 120.400 0.216 0.000 2.211 135 K HA 0.036 4.351 4.320 -0.008 0.000 0.203 135 K C 2.748 179.526 176.600 0.297 0.000 1.050 135 K CA 1.025 57.463 56.287 0.252 0.000 0.945 135 K CB -0.280 32.111 32.500 -0.181 0.000 0.732 135 K HN 0.392 nan 8.250 nan 0.000 0.451 136 G N 1.561 110.464 108.800 0.172 0.000 2.404 136 G HA2 -0.281 3.674 3.960 -0.008 0.000 0.215 136 G HA3 -0.281 3.674 3.960 -0.008 0.000 0.215 136 G C 1.661 176.678 174.900 0.196 0.000 1.174 136 G CA 1.168 46.343 45.100 0.125 0.000 0.780 136 G HN 0.407 nan 8.290 nan 0.000 0.537 137 S N 0.314 116.200 115.700 0.309 0.000 2.368 137 S HA -0.073 4.392 4.470 -0.008 0.000 0.224 137 S C 2.293 177.083 174.600 0.317 0.000 1.029 137 S CA 1.275 59.669 58.200 0.324 0.000 0.988 137 S CB -0.532 62.942 63.200 0.457 0.000 0.838 137 S HN 0.091 nan 8.310 nan 0.000 0.462 138 V N 1.997 122.213 119.914 0.504 0.000 2.287 138 V HA -0.142 3.973 4.120 -0.008 0.000 0.248 138 V C 2.515 178.878 176.094 0.450 0.000 1.053 138 V CA 1.956 64.596 62.300 0.566 0.000 1.027 138 V CB -0.879 31.274 31.823 0.551 0.000 0.646 138 V HN 0.475 nan 8.190 nan 0.000 0.447 139 L N -0.594 120.916 121.223 0.478 0.000 2.046 139 L HA -0.127 4.208 4.340 -0.008 0.000 0.208 139 L C 2.173 179.227 176.870 0.307 0.000 1.077 139 L CA 1.843 56.943 54.840 0.433 0.000 0.747 139 L CB -0.584 41.730 42.059 0.424 0.000 0.896 139 L HN 0.279 nan 8.230 nan 0.000 0.432 140 L N -1.313 120.004 121.223 0.158 0.000 2.046 140 L HA -0.177 4.158 4.340 -0.008 0.000 0.208 140 L C 2.150 179.167 176.870 0.244 0.000 1.077 140 L CA 1.870 56.728 54.840 0.031 0.000 0.747 140 L CB -0.866 40.894 42.059 -0.499 0.000 0.896 140 L HN 0.377 nan 8.230 nan 0.000 0.432 141 W N 0.024 121.483 121.300 0.266 0.000 2.335 141 W HA -0.233 4.424 4.660 -0.005 0.000 0.311 141 W C 2.700 179.320 176.519 0.167 0.000 1.213 141 W CA 1.091 58.588 57.345 0.254 0.000 1.274 141 W CB -0.213 29.368 29.460 0.201 0.000 1.148 141 W HN 0.049 nan 8.180 nan 0.000 0.498 142 R N -1.064 119.662 120.500 0.376 0.000 2.115 142 R HA -0.175 4.160 4.340 -0.008 0.000 0.230 142 R C 2.026 178.496 176.300 0.283 0.000 1.111 142 R CA 1.530 57.758 56.100 0.213 0.000 0.976 142 R CB -0.953 29.341 30.300 -0.010 0.000 0.870 142 R HN 0.291 nan 8.270 nan 0.000 0.445 143 Y N 1.748 122.182 120.300 0.224 0.000 2.145 143 Y HA -0.158 4.388 4.550 -0.008 0.000 0.286 143 Y C 1.936 177.968 175.900 0.220 0.000 1.145 143 Y CA 1.436 59.670 58.100 0.224 0.000 1.148 143 Y CB -0.210 38.352 38.460 0.169 0.000 0.981 143 Y HN -0.093 nan 8.280 nan 0.000 0.507 144 L N -0.659 120.716 121.223 0.253 0.000 2.083 144 L HA -0.264 4.071 4.340 -0.008 0.000 0.209 144 L C 2.656 179.568 176.870 0.069 0.000 1.083 144 L CA 1.748 56.670 54.840 0.136 0.000 0.752 144 L CB -0.843 41.352 42.059 0.227 0.000 0.899 144 L HN 0.413 nan 8.230 nan 0.000 0.433 145 H N -0.979 118.126 119.070 0.057 0.000 2.395 145 H HA -0.204 4.347 4.556 -0.009 0.000 0.299 145 H C 2.354 177.680 175.328 -0.004 0.000 1.070 145 H CA 1.844 57.905 56.048 0.021 0.000 1.356 145 H CB 0.267 30.049 29.762 0.034 0.000 1.401 145 H HN 0.392 nan 8.280 nan 0.000 0.524 146 H N 1.040 120.026 119.070 -0.140 0.000 2.293 146 H HA -0.122 4.429 4.556 -0.009 0.000 0.300 146 H C 2.384 177.556 175.328 -0.260 0.000 1.082 146 H CA 2.896 58.823 56.048 -0.200 0.000 1.308 146 H CB -0.540 29.142 29.762 -0.134 0.000 1.375 146 H HN 0.233 nan 8.280 nan 0.000 0.495 147 V N -1.565 118.053 119.914 -0.493 0.000 2.667 147 V HA 0.086 4.201 4.120 -0.008 0.000 0.252 147 V C 2.429 178.345 176.094 -0.297 0.000 1.065 147 V CA 1.608 63.618 62.300 -0.484 0.000 1.083 147 V CB -1.153 30.384 31.823 -0.478 0.000 0.692 147 V HN 0.504 nan 8.190 nan 0.000 0.468 148 G N -0.229 108.428 108.800 -0.239 0.000 2.534 148 G HA2 0.063 4.018 3.960 -0.008 0.000 0.217 148 G HA3 0.063 4.018 3.960 -0.008 0.000 0.217 148 G C 1.552 176.333 174.900 -0.198 0.000 1.128 148 G CA 0.762 45.758 45.100 -0.174 0.000 0.784 148 G HN 0.838 nan 8.290 nan 0.000 0.542 149 A N -0.095 122.561 122.820 -0.272 0.000 2.067 149 A HA 0.183 4.498 4.320 -0.008 0.000 0.217 149 A C 1.413 178.891 177.584 -0.176 0.000 1.156 149 A CA 0.196 52.087 52.037 -0.244 0.000 0.683 149 A CB -0.052 18.775 19.000 -0.288 0.000 0.808 149 A HN 0.463 nan 8.150 nan 0.000 0.455 150 Q N 0.542 120.230 119.800 -0.187 0.000 2.296 150 Q HA 0.149 4.484 4.340 -0.008 0.000 0.262 150 Q C -1.560 174.384 176.000 -0.093 0.000 0.981 150 Q CA -1.836 53.888 55.803 -0.132 0.000 0.905 150 Q CB 0.810 29.464 28.738 -0.140 0.000 1.186 150 Q HN 0.294 nan 8.270 nan 0.000 0.399 151 P HA -0.249 nan 4.420 nan 0.000 0.218 151 P C 0.534 177.803 177.300 -0.051 0.000 1.146 151 P CA 1.542 64.607 63.100 -0.059 0.000 0.813 151 P CB 0.339 32.013 31.700 -0.044 0.000 0.778 152 A N -0.281 122.537 122.820 -0.004 0.000 2.030 152 A HA 0.098 4.413 4.320 -0.008 0.000 0.215 152 A C 1.364 179.016 177.584 0.112 0.000 1.164 152 A CA 0.261 52.351 52.037 0.089 0.000 0.697 152 A CB -0.666 18.456 19.000 0.202 0.000 0.827 152 A HN 0.064 nan 8.150 nan 0.000 0.457 153 V N 1.938 121.866 119.914 0.024 0.000 2.302 153 V HA 0.051 4.166 4.120 -0.008 0.000 0.244 153 V C 1.160 177.230 176.094 -0.039 0.000 1.160 153 V CA 0.183 62.485 62.300 0.003 0.000 1.127 153 V CB -0.723 31.071 31.823 -0.047 0.000 1.253 153 V HN 0.489 nan 8.190 nan 0.000 0.496 154 R N 2.897 123.376 120.500 -0.035 0.000 2.276 154 R HA 0.136 4.471 4.340 -0.008 0.000 0.203 154 R C 0.824 177.082 176.300 -0.071 0.000 1.017 154 R CA 0.407 56.462 56.100 -0.076 0.000 1.010 154 R CB 0.117 30.351 30.300 -0.110 0.000 0.900 154 R HN 0.798 nan 8.270 nan 0.000 0.469 155 R N -1.437 119.031 120.500 -0.053 0.000 2.709 155 R HA 0.543 4.878 4.340 -0.008 0.000 0.270 155 R C -2.001 174.272 176.300 -0.044 0.000 1.038 155 R CA -0.758 55.298 56.100 -0.074 0.000 0.872 155 R CB 0.957 31.202 30.300 -0.092 0.000 1.259 155 R HN -0.050 nan 8.270 nan 0.000 0.473 156 A N 1.844 124.626 122.820 -0.063 0.000 2.312 156 A HA 0.743 5.058 4.320 -0.008 0.000 0.326 156 A C -0.770 176.899 177.584 0.142 0.000 1.172 156 A CA -0.703 51.365 52.037 0.052 0.000 0.821 156 A CB 1.626 20.664 19.000 0.063 0.000 1.166 156 A HN 0.410 nan 8.150 nan 0.000 0.493 157 V N 2.440 122.464 119.914 0.183 0.000 2.841 157 V HA 0.706 4.821 4.120 -0.008 0.000 0.310 157 V C -0.809 175.316 176.094 0.051 0.000 1.090 157 V CA -0.396 61.986 62.300 0.136 0.000 0.930 157 V CB 1.574 33.354 31.823 -0.071 0.000 1.014 157 V HN 1.263 nan 8.190 nan 0.000 0.425 158 L N 2.049 123.255 121.223 -0.027 0.000 2.838 158 L HA 0.897 5.232 4.340 -0.008 0.000 0.266 158 L C -1.153 175.593 176.870 -0.206 0.000 1.040 158 L CA -0.778 53.955 54.840 -0.178 0.000 0.906 158 L CB 1.959 43.757 42.059 -0.434 0.000 1.501 158 L HN 0.551 nan 8.230 nan 0.000 0.407 159 M N 1.806 121.271 119.600 -0.225 0.000 2.383 159 M HA 0.859 5.334 4.480 -0.008 0.000 0.325 159 M C -0.768 175.318 176.300 -0.357 0.000 1.092 159 M CA -0.201 54.974 55.300 -0.209 0.000 0.961 159 M CB 1.624 34.119 32.600 -0.175 0.000 1.672 159 M HN 1.071 nan 8.290 nan 0.000 0.438 160 C N 1.205 120.396 119.300 -0.180 0.000 3.285 160 C HA 0.800 5.255 4.460 -0.008 0.000 0.325 160 C C -0.955 174.250 174.990 0.358 0.000 1.304 160 C CA -1.118 57.851 59.018 -0.082 0.000 1.319 160 C CB 1.216 28.932 27.740 -0.039 0.000 1.640 160 C HN 0.900 nan 8.230 nan 0.000 0.477 161 E N 1.504 121.979 120.200 0.458 0.000 2.392 161 E HA 0.176 4.521 4.350 -0.008 0.000 0.264 161 E C 0.597 177.339 176.600 0.236 0.000 1.024 161 E CA -0.077 56.584 56.400 0.435 0.000 0.903 161 E CB 0.552 30.446 29.700 0.323 0.000 0.963 161 E HN 0.556 nan 8.360 nan 0.000 0.432 162 D N 2.509 123.002 120.400 0.155 0.000 2.191 162 D HA -0.300 4.335 4.640 -0.008 0.000 0.195 162 D C 1.679 178.046 176.300 0.111 0.000 1.003 162 D CA 1.895 55.962 54.000 0.111 0.000 0.867 162 D CB -0.279 40.558 40.800 0.062 0.000 0.926 162 D HN 0.575 nan 8.370 nan 0.000 0.450 163 A N 0.539 123.418 122.820 0.098 0.000 1.940 163 A HA -0.119 4.196 4.320 -0.008 0.000 0.219 163 A C 2.315 179.955 177.584 0.094 0.000 1.176 163 A CA 0.917 53.000 52.037 0.077 0.000 0.631 163 A CB -0.611 18.420 19.000 0.051 0.000 0.814 163 A HN 0.256 nan 8.150 nan 0.000 0.446 164 L N -0.527 120.779 121.223 0.137 0.000 2.558 164 L HA -0.011 4.325 4.340 -0.008 0.000 0.225 164 L C 2.105 179.144 176.870 0.281 0.000 1.128 164 L CA -0.130 54.811 54.840 0.169 0.000 0.868 164 L CB -0.095 42.084 42.059 0.199 0.000 1.006 164 L HN 0.201 nan 8.230 nan 0.000 0.454 165 V N 1.212 121.273 119.914 0.246 0.000 2.231 165 V HA -0.218 3.897 4.120 -0.008 0.000 0.248 165 V C -0.095 176.130 176.094 0.217 0.000 1.054 165 V CA 2.241 64.687 62.300 0.243 0.000 1.015 165 V CB -1.407 30.516 31.823 0.166 0.000 0.638 165 V HN 0.349 nan 8.190 nan 0.000 0.444 166 P HA -0.204 nan 4.420 nan 0.000 0.217 166 P C 1.623 179.005 177.300 0.136 0.000 1.148 166 P CA 1.551 64.733 63.100 0.136 0.000 0.828 166 P CB -0.124 31.643 31.700 0.111 0.000 0.783 167 F N -0.765 119.183 119.950 -0.002 0.000 2.060 167 F HA -0.210 4.310 4.527 -0.011 0.000 0.295 167 F C 1.950 177.768 175.800 0.030 0.000 1.120 167 F CA 1.504 59.460 58.000 -0.074 0.000 1.205 167 F CB -1.131 37.699 39.000 -0.283 0.000 0.986 167 F HN -0.144 nan 8.300 nan 0.000 0.470 168 Y N 0.939 121.186 120.300 -0.087 0.000 2.403 168 Y HA -0.173 4.370 4.550 -0.012 0.000 0.291 168 Y C 2.506 178.508 175.900 0.170 0.000 1.143 168 Y CA 1.492 59.501 58.100 -0.151 0.000 1.257 168 Y CB -1.040 37.224 38.460 -0.326 0.000 0.984 168 Y HN 0.292 nan 8.280 nan 0.000 0.550 169 Q N -0.363 119.582 119.800 0.241 0.000 2.224 169 Q HA -0.138 4.197 4.340 -0.008 0.000 0.203 169 Q C 2.084 178.146 176.000 0.105 0.000 0.970 169 Q CA 0.731 56.672 55.803 0.230 0.000 0.865 169 Q CB -0.117 28.739 28.738 0.195 0.000 0.922 169 Q HN 0.478 nan 8.270 nan 0.000 0.445 170 R N -0.326 120.127 120.500 -0.078 0.000 2.193 170 R HA -0.105 4.230 4.340 -0.008 0.000 0.229 170 R C 0.798 176.779 176.300 -0.531 0.000 1.110 170 R CA 0.950 56.825 56.100 -0.375 0.000 0.988 170 R CB 0.056 29.891 30.300 -0.774 0.000 0.871 170 R HN 0.223 nan 8.270 nan 0.000 0.458 171 F N -1.378 118.460 119.950 -0.188 0.000 2.641 171 F HA 0.340 4.860 4.527 -0.011 0.000 0.302 171 F C 1.425 177.249 175.800 0.039 0.000 1.098 171 F CA 0.283 58.174 58.000 -0.182 0.000 1.318 171 F CB 1.029 39.807 39.000 -0.370 0.000 1.035 171 F HN 0.108 nan 8.300 nan 0.000 0.551 172 G N -0.466 108.416 108.800 0.137 0.000 2.201 172 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.212 172 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.212 172 G C 0.191 174.933 174.900 -0.264 0.000 0.994 172 G CA -0.756 44.295 45.100 -0.081 0.000 0.644 172 G HN 0.139 nan 8.290 nan 0.000 0.508 173 F N 1.367 121.300 119.950 -0.027 0.000 2.450 173 F HA 0.636 5.160 4.527 -0.006 0.000 0.339 173 F C 1.173 176.978 175.800 0.009 0.000 1.146 173 F CA 0.366 58.356 58.000 -0.017 0.000 1.267 173 F CB 0.609 39.663 39.000 0.090 0.000 1.178 173 F HN 0.125 nan 8.300 nan 0.000 0.585 174 H N 1.312 120.547 119.070 0.276 0.000 2.806 174 H HA 0.265 4.816 4.556 -0.009 0.000 0.367 174 H C -2.398 172.993 175.328 0.104 0.000 1.136 174 H CA -2.363 53.777 56.048 0.155 0.000 1.178 174 H CB 2.099 31.921 29.762 0.100 0.000 1.718 174 H HN 0.283 nan 8.280 nan 0.000 0.540 175 P HA 0.011 nan 4.420 nan 0.000 0.270 175 P C 0.168 177.454 177.300 -0.023 0.000 1.242 175 P CA 0.130 63.268 63.100 0.063 0.000 0.768 175 P CB 1.152 32.886 31.700 0.058 0.000 0.820 176 A N 3.954 126.670 122.820 -0.173 0.000 1.930 176 A HA 0.298 4.613 4.320 -0.008 0.000 0.217 176 A C 1.274 178.776 177.584 -0.135 0.000 1.175 176 A CA 1.872 53.726 52.037 -0.306 0.000 0.627 176 A CB -0.917 17.537 19.000 -0.911 0.000 0.815 176 A HN 0.674 nan 8.150 nan 0.000 0.443 177 G N -1.994 106.753 108.800 -0.089 0.000 2.384 177 G HA2 0.156 4.111 3.960 -0.008 0.000 0.113 177 G HA3 0.156 4.111 3.960 -0.008 0.000 0.113 177 G C -1.755 173.138 174.900 -0.012 0.000 1.224 177 G CA 0.024 45.104 45.100 -0.033 0.000 1.126 177 G HN 0.201 nan 8.290 nan 0.000 0.461 178 P HA 0.076 nan 4.420 nan 0.000 0.203 178 P C 1.545 178.860 177.300 0.025 0.000 0.968 178 P CA 2.675 65.784 63.100 0.016 0.000 0.904 178 P CB -0.974 30.738 31.700 0.022 0.000 0.646 179 C N -0.190 119.130 119.300 0.033 0.000 2.594 179 C HA 0.117 4.572 4.460 -0.008 0.000 0.258 179 C C 1.027 176.046 174.990 0.049 0.000 1.074 179 C CA -0.561 58.483 59.018 0.043 0.000 2.731 179 C CB -2.802 24.961 27.740 0.039 0.000 1.633 179 C HN 0.619 nan 8.230 nan 0.000 0.391 180 A N 4.896 127.742 122.820 0.044 0.000 3.029 180 A HA 0.557 4.872 4.320 -0.008 0.000 0.251 180 A C 0.670 178.285 177.584 0.053 0.000 1.749 180 A CA 0.264 52.325 52.037 0.040 0.000 1.386 180 A CB -0.201 18.816 19.000 0.029 0.000 1.043 180 A HN 1.221 nan 8.150 nan 0.000 0.638 181 I N 1.084 121.705 120.570 0.084 0.000 2.472 181 I HA 0.294 4.459 4.170 -0.008 0.000 0.290 181 I C -0.259 175.951 176.117 0.155 0.000 1.016 181 I CA -0.426 60.943 61.300 0.117 0.000 1.348 181 I CB 1.905 39.986 38.000 0.136 0.000 1.417 181 I HN 0.272 nan 8.210 nan 0.000 0.521 182 V N 4.774 124.767 119.914 0.132 0.000 2.445 182 V HA 0.348 4.463 4.120 -0.008 0.000 0.283 182 V C -0.467 175.716 176.094 0.147 0.000 1.014 182 V CA -0.698 61.656 62.300 0.090 0.000 0.852 182 V CB 0.981 32.809 31.823 0.009 0.000 1.021 182 V HN 0.336 nan 8.190 nan 0.000 0.435 183 V N 6.343 126.446 119.914 0.316 0.000 2.372 183 V HA 0.744 4.859 4.120 -0.008 0.000 0.261 183 V C 1.452 177.644 176.094 0.163 0.000 1.055 183 V CA 1.360 63.838 62.300 0.297 0.000 0.930 183 V CB -0.217 31.886 31.823 0.466 0.000 1.031 183 V HN 1.605 nan 8.190 nan 0.000 0.479 184 G N 5.423 114.273 108.800 0.084 0.000 3.226 184 G HA2 -0.284 3.671 3.960 -0.008 0.000 0.270 184 G HA3 -0.284 3.671 3.960 -0.008 0.000 0.270 184 G C 0.757 175.660 174.900 0.004 0.000 1.592 184 G CA 0.756 45.879 45.100 0.039 0.000 1.055 184 G HN 1.423 nan 8.290 nan 0.000 0.582 185 S N -0.828 114.852 115.700 -0.033 0.000 2.744 185 S HA 0.592 5.057 4.470 -0.008 0.000 0.265 185 S C 0.308 174.835 174.600 -0.121 0.000 1.065 185 S CA 0.537 58.703 58.200 -0.056 0.000 1.191 185 S CB 0.672 63.846 63.200 -0.043 0.000 1.150 185 S HN 0.968 nan 8.310 nan 0.000 0.646 186 L N 3.497 124.598 121.223 -0.203 0.000 2.453 186 L HA 0.419 4.754 4.340 -0.008 0.000 0.272 186 L C -0.048 176.490 176.870 -0.552 0.000 1.182 186 L CA 1.097 55.689 54.840 -0.413 0.000 0.858 186 L CB 0.624 42.323 42.059 -0.601 0.000 1.120 186 L HN 0.164 nan 8.230 nan 0.000 0.474 187 T N 5.446 119.732 114.554 -0.446 0.000 2.738 187 T HA 0.420 4.765 4.350 -0.008 0.000 0.298 187 T C -0.302 174.187 174.700 -0.351 0.000 0.962 187 T CA -0.113 61.807 62.100 -0.300 0.000 0.972 187 T CB -0.184 68.602 68.868 -0.137 0.000 0.928 187 T HN 0.111 nan 8.240 nan 0.000 0.474 188 F N 1.561 121.513 119.950 0.005 0.000 2.377 188 F HA 0.417 4.948 4.527 0.006 0.000 0.328 188 F C 1.340 177.138 175.800 -0.003 0.000 1.094 188 F CA -0.883 57.118 58.000 0.002 0.000 1.093 188 F CB 0.932 39.931 39.000 -0.002 0.000 1.214 188 F HN 0.274 nan 8.300 nan 0.000 0.518 189 T N 1.415 116.104 114.554 0.224 0.000 2.806 189 T HA 0.141 4.486 4.350 -0.008 0.000 0.290 189 T C -0.319 174.421 174.700 0.066 0.000 0.966 189 T CA -0.612 61.554 62.100 0.109 0.000 1.060 189 T CB 0.620 69.544 68.868 0.093 0.000 0.927 189 T HN 0.489 nan 8.240 nan 0.000 0.485 190 E N 3.806 124.020 120.200 0.024 0.000 2.259 190 E HA 0.216 4.561 4.350 -0.008 0.000 0.281 190 E C -0.507 176.065 176.600 -0.045 0.000 1.037 190 E CA -0.526 55.863 56.400 -0.017 0.000 0.854 190 E CB 0.410 30.094 29.700 -0.026 0.000 1.051 190 E HN 0.351 nan 8.360 nan 0.000 0.409 191 M N 3.568 123.169 119.600 0.002 0.000 2.436 191 M HA 0.351 4.826 4.480 -0.008 0.000 0.331 191 M C -0.676 175.881 176.300 0.429 0.000 1.135 191 M CA -0.420 54.951 55.300 0.118 0.000 0.987 191 M CB 1.521 34.100 32.600 -0.034 0.000 1.687 191 M HN 0.581 nan 8.290 nan 0.000 0.445 192 H N -0.076 119.172 119.070 0.298 0.000 2.690 192 H HA 0.593 5.146 4.556 -0.005 0.000 0.368 192 H C -1.091 174.256 175.328 0.031 0.000 1.150 192 H CA -0.826 55.337 56.048 0.193 0.000 1.174 192 H CB 2.913 32.739 29.762 0.107 0.000 1.684 192 H HN 0.760 nan 8.280 nan 0.000 0.538 193 C N 2.771 122.005 119.300 -0.111 0.000 2.571 193 C HA 0.300 4.756 4.460 -0.008 0.000 0.343 193 C C -0.277 174.553 174.990 -0.266 0.000 1.082 193 C CA -0.414 58.333 59.018 -0.452 0.000 1.339 193 C CB -0.329 26.645 27.740 -1.275 0.000 1.893 193 C HN 0.834 nan 8.230 nan 0.000 0.445 194 S N 4.889 120.484 115.700 -0.175 0.000 2.533 194 S HA 0.232 4.697 4.470 -0.008 0.000 0.282 194 S C 1.070 175.591 174.600 -0.133 0.000 1.304 194 S CA -0.184 57.942 58.200 -0.124 0.000 1.063 194 S CB 0.635 63.783 63.200 -0.087 0.000 0.881 194 S HN 0.771 nan 8.310 nan 0.000 0.493 195 L N 2.360 123.516 121.223 -0.111 0.000 2.585 195 L HA 0.182 4.517 4.340 -0.008 0.000 0.226 195 L C 0.650 177.472 176.870 -0.079 0.000 1.113 195 L CA 0.314 55.101 54.840 -0.088 0.000 0.876 195 L CB 0.000 42.009 42.059 -0.083 0.000 1.072 195 L HN 0.334 nan 8.230 nan 0.000 0.468 196 R N 1.465 121.907 120.500 -0.096 0.000 2.215 196 R HA 0.608 4.943 4.340 -0.008 0.000 0.336 196 R C -0.142 176.070 176.300 -0.147 0.000 0.996 196 R CA -0.173 55.861 56.100 -0.111 0.000 0.847 196 R CB 1.301 31.529 30.300 -0.120 0.000 1.127 196 R HN 0.026 nan 8.270 nan 0.000 0.465 197 G N 1.126 109.842 108.800 -0.139 0.000 2.706 197 G HA2 0.316 4.271 3.960 -0.008 0.000 0.297 197 G HA3 0.316 4.271 3.960 -0.008 0.000 0.297 197 G C -1.316 173.512 174.900 -0.120 0.000 1.403 197 G CA -0.726 44.272 45.100 -0.169 0.000 0.954 197 G HN 0.609 nan 8.290 nan 0.000 0.500 198 H N 0.978 120.042 119.070 -0.011 0.000 3.157 198 H HA 0.414 4.965 4.556 -0.008 0.000 0.260 198 H C 0.976 176.297 175.328 -0.012 0.000 1.232 198 H CA 0.104 56.146 56.048 -0.011 0.000 1.488 198 H CB 0.855 30.612 29.762 -0.009 0.000 1.548 198 H HN 0.652 nan 8.280 nan 0.000 0.487 199 A N 3.062 125.940 122.820 0.097 0.000 2.491 199 A HA 0.406 4.721 4.320 -0.008 0.000 0.261 199 A C 0.995 178.600 177.584 0.034 0.000 1.101 199 A CA 0.463 52.526 52.037 0.043 0.000 0.772 199 A CB -0.025 18.987 19.000 0.019 0.000 1.043 199 A HN 0.885 nan 8.150 nan 0.000 0.501 200 A N 1.589 124.422 122.820 0.021 0.000 2.167 200 A HA 0.619 4.934 4.320 -0.008 0.000 0.184 200 A C 0.501 178.084 177.584 -0.002 0.000 1.675 200 A CA 1.305 53.347 52.037 0.009 0.000 1.215 200 A CB -0.371 18.638 19.000 0.014 0.000 1.427 200 A HN 2.449 nan 8.150 nan 0.000 0.457 201 L N 0.000 121.220 121.223 -0.004 0.000 2.949 201 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 201 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 201 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 201 L HN 0.000 nan 8.230 nan 0.000 0.502