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 1yh3_1_A DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFA TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VEVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQCVKNPEDS DATA SEQUENCE SC 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 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.273 176.300 -0.045 0.000 0.893 45 R CA 0.000 56.013 56.100 -0.145 0.000 0.921 45 R CB 0.000 29.953 30.300 -0.578 0.000 0.687 46 W N 0.066 121.370 121.300 0.006 0.000 3.114 46 W HA 0.461 5.008 4.660 -0.188 0.000 0.279 46 W C 1.266 177.786 176.519 0.003 0.000 1.277 46 W CA -0.133 57.215 57.345 0.006 0.000 1.630 46 W CB 0.152 29.614 29.460 0.004 0.000 1.087 46 W HN 0.191 nan 8.180 nan 0.000 0.637 47 R N -0.205 120.092 120.500 -0.339 0.000 1.904 47 R HA 0.127 4.354 4.340 -0.189 0.000 0.178 47 R C -0.208 176.013 176.300 -0.132 0.000 1.718 47 R CA 0.664 56.650 56.100 -0.191 0.000 1.331 47 R CB -0.136 29.962 30.300 -0.337 0.000 1.089 47 R HN -0.105 nan 8.270 nan 0.000 0.479 48 Q N -0.665 119.017 119.800 -0.196 0.000 2.958 48 Q HA -0.091 4.136 4.340 -0.189 0.000 0.125 48 Q C 0.319 176.210 176.000 -0.181 0.000 1.530 48 Q CA 0.579 56.298 55.803 -0.139 0.000 0.320 48 Q CB -0.940 27.771 28.738 -0.046 0.000 0.565 48 Q HN 0.521 nan 8.270 nan 0.000 0.321 49 T N 0.614 114.999 114.554 -0.282 0.000 2.746 49 T HA -0.100 4.136 4.350 -0.189 0.000 0.267 49 T C 0.628 175.021 174.700 -0.512 0.000 1.039 49 T CA 1.818 63.593 62.100 -0.542 0.000 1.142 49 T CB 0.009 68.354 68.868 -0.872 0.000 0.866 49 T HN 0.448 nan 8.240 nan 0.000 0.444 50 W N -0.313 120.968 121.300 -0.031 0.000 2.671 50 W HA 0.490 5.041 4.660 -0.182 0.000 0.360 50 W C 1.023 177.533 176.519 -0.016 0.000 1.128 50 W CA -1.014 56.317 57.345 -0.023 0.000 1.184 50 W CB 1.194 30.634 29.460 -0.034 0.000 1.415 50 W HN -0.276 nan 8.180 nan 0.000 0.604 51 S N 0.197 116.063 115.700 0.277 0.000 2.575 51 S HA 0.197 4.554 4.470 -0.189 0.000 0.215 51 S C 0.438 175.103 174.600 0.109 0.000 0.966 51 S CA -0.119 58.170 58.200 0.148 0.000 0.911 51 S CB -0.033 63.238 63.200 0.118 0.000 0.780 51 S HN 0.535 nan 8.310 nan 0.000 0.514 52 G N 2.651 111.515 108.800 0.107 0.000 2.509 52 G HA2 0.551 4.398 3.960 -0.189 0.000 0.328 52 G HA3 0.551 4.398 3.960 -0.189 0.000 0.328 52 G C -3.006 171.923 174.900 0.048 0.000 1.194 52 G CA -1.919 43.211 45.100 0.051 0.000 0.967 52 G HN -0.024 nan 8.290 nan 0.000 0.488 53 P HA 0.118 nan 4.420 nan 0.000 0.267 53 P C 0.626 177.933 177.300 0.011 0.000 1.200 53 P CA 0.144 63.260 63.100 0.027 0.000 0.772 53 P CB 0.905 32.616 31.700 0.019 0.000 0.855 54 G N 1.828 110.650 108.800 0.036 0.000 2.621 54 G HA2 0.200 4.047 3.960 -0.189 0.000 0.271 54 G HA3 0.200 4.047 3.960 -0.189 0.000 0.271 54 G C -0.277 174.617 174.900 -0.010 0.000 1.236 54 G CA -0.324 44.790 45.100 0.025 0.000 0.958 54 G HN 0.440 nan 8.290 nan 0.000 0.512 55 T N 0.957 115.463 114.554 -0.080 0.000 2.946 55 T HA 0.187 4.424 4.350 -0.189 0.000 0.311 55 T C 0.922 175.672 174.700 0.083 0.000 1.063 55 T CA 0.386 62.396 62.100 -0.150 0.000 1.139 55 T CB 0.240 68.869 68.868 -0.397 0.000 0.994 55 T HN 0.488 nan 8.240 nan 0.000 0.547 56 T N 5.300 119.917 114.554 0.106 0.000 2.946 56 T HA 0.035 4.272 4.350 -0.189 0.000 0.311 56 T C 0.805 175.694 174.700 0.315 0.000 1.063 56 T CA -0.367 61.857 62.100 0.207 0.000 1.139 56 T CB 0.275 69.291 68.868 0.247 0.000 0.994 56 T HN 0.316 nan 8.240 nan 0.000 0.547 57 K N 2.918 123.455 120.400 0.229 0.000 2.485 57 K HA 0.044 4.251 4.320 -0.189 0.000 0.277 57 K C 1.003 177.702 176.600 0.165 0.000 0.990 57 K CA 0.307 56.699 56.287 0.174 0.000 0.994 57 K CB 0.222 32.762 32.500 0.067 0.000 0.906 57 K HN 0.645 nan 8.250 nan 0.000 0.488 58 R N 0.484 121.057 120.500 0.123 0.000 3.936 58 R HA -0.234 3.993 4.340 -0.189 0.000 0.366 58 R C 1.072 177.424 176.300 0.086 0.000 1.158 58 R CA 0.693 56.830 56.100 0.062 0.000 0.969 58 R CB -2.244 28.055 30.300 -0.001 0.000 1.504 58 R HN 0.655 nan 8.270 nan 0.000 0.538 59 F N 2.021 122.025 119.950 0.090 0.000 2.065 59 F HA -0.102 4.307 4.527 -0.197 0.000 0.298 59 F C -0.752 174.893 175.800 -0.259 0.000 1.112 59 F CA 1.905 59.898 58.000 -0.013 0.000 1.212 59 F CB -0.710 38.347 39.000 0.096 0.000 0.975 59 F HN -0.033 nan 8.300 nan 0.000 0.476 60 P HA -0.188 nan 4.420 nan 0.000 0.214 60 P C 1.256 177.986 177.300 -0.950 0.000 1.163 60 P CA 2.406 64.771 63.100 -1.225 0.000 0.883 60 P CB -0.083 31.211 31.700 -0.676 0.000 0.788 61 E N -1.007 118.895 120.200 -0.497 0.000 2.058 61 E HA -0.151 4.086 4.350 -0.189 0.000 0.194 61 E C 2.016 178.423 176.600 -0.322 0.000 0.997 61 E CA 1.815 58.008 56.400 -0.345 0.000 0.801 61 E CB -1.526 28.057 29.700 -0.196 0.000 0.746 61 E HN 0.217 nan 8.360 nan 0.000 0.450 62 T N 0.408 114.779 114.554 -0.305 0.000 2.708 62 T HA -0.129 4.108 4.350 -0.189 0.000 0.266 62 T C 2.030 176.547 174.700 -0.305 0.000 1.037 62 T CA 1.321 63.275 62.100 -0.244 0.000 1.146 62 T CB -0.312 68.451 68.868 -0.174 0.000 0.865 62 T HN -0.026 nan 8.240 nan 0.000 0.435 63 V N 1.200 120.787 119.914 -0.544 0.000 2.427 63 V HA -0.059 3.947 4.120 -0.189 0.000 0.248 63 V C 2.360 178.299 176.094 -0.258 0.000 1.051 63 V CA 1.071 63.097 62.300 -0.456 0.000 1.048 63 V CB -0.578 30.795 31.823 -0.749 0.000 0.666 63 V HN 0.300 nan 8.190 nan 0.000 0.456 64 L N 0.763 121.774 121.223 -0.353 0.000 2.093 64 L HA -0.048 4.179 4.340 -0.189 0.000 0.208 64 L C 2.437 179.253 176.870 -0.089 0.000 1.085 64 L CA 2.250 56.977 54.840 -0.189 0.000 0.755 64 L CB -0.807 41.088 42.059 -0.272 0.000 0.904 64 L HN 0.231 nan 8.230 nan 0.000 0.435 65 A N -0.694 122.063 122.820 -0.105 0.000 1.930 65 A HA -0.178 4.029 4.320 -0.189 0.000 0.217 65 A C 2.399 180.010 177.584 0.044 0.000 1.175 65 A CA 1.482 53.498 52.037 -0.034 0.000 0.627 65 A CB -0.471 18.498 19.000 -0.052 0.000 0.815 65 A HN 0.463 nan 8.150 nan 0.000 0.443 66 R N -1.266 119.269 120.500 0.058 0.000 2.075 66 R HA -0.136 4.091 4.340 -0.189 0.000 0.232 66 R C 2.359 178.827 176.300 0.279 0.000 1.126 66 R CA 1.370 57.616 56.100 0.243 0.000 0.963 66 R CB -0.859 29.553 30.300 0.186 0.000 0.858 66 R HN 0.653 nan 8.270 nan 0.000 0.435 67 c N 0.375 119.063 118.600 0.146 0.000 2.436 67 c HA -0.088 4.369 4.570 -0.189 0.000 0.277 67 c C 2.643 176.805 174.090 0.120 0.000 1.241 67 c CA 0.753 57.158 56.329 0.127 0.000 1.721 67 c CB -0.791 41.768 42.510 0.081 0.000 2.043 67 c HN 0.303 nan 8.230 nan 0.000 0.472 68 V N 1.481 121.442 119.914 0.079 0.000 2.250 68 V HA -0.321 3.686 4.120 -0.189 0.000 0.250 68 V C 2.585 178.724 176.094 0.075 0.000 1.060 68 V CA 2.671 65.007 62.300 0.060 0.000 1.030 68 V CB -0.931 30.911 31.823 0.032 0.000 0.643 68 V HN 0.662 nan 8.190 nan 0.000 0.445 69 K N -1.183 119.279 120.400 0.104 0.000 2.057 69 K HA -0.242 3.965 4.320 -0.189 0.000 0.207 69 K C 2.241 178.880 176.600 0.065 0.000 1.049 69 K CA 2.013 58.356 56.287 0.094 0.000 0.931 69 K CB -0.351 32.238 32.500 0.148 0.000 0.714 69 K HN 0.563 nan 8.250 nan 0.000 0.440 70 Y N 1.331 121.599 120.300 -0.054 0.000 2.242 70 Y HA -0.179 4.257 4.550 -0.190 0.000 0.291 70 Y C 2.176 178.081 175.900 0.008 0.000 1.137 70 Y CA 2.102 60.110 58.100 -0.153 0.000 1.181 70 Y CB -0.138 38.112 38.460 -0.350 0.000 0.989 70 Y HN 0.249 nan 8.280 nan 0.000 0.527 71 T N -2.816 111.860 114.554 0.203 0.000 3.118 71 T HA -0.026 4.211 4.350 -0.189 0.000 0.260 71 T C 1.325 176.047 174.700 0.038 0.000 1.139 71 T CA 1.075 63.253 62.100 0.131 0.000 1.085 71 T CB -0.150 68.767 68.868 0.082 0.000 0.934 71 T HN 0.448 nan 8.240 nan 0.000 0.518 72 E N 0.877 121.078 120.200 0.002 0.000 2.060 72 E HA 0.131 4.368 4.350 -0.189 0.000 0.189 72 E C 2.008 178.548 176.600 -0.101 0.000 0.974 72 E CA 0.680 57.059 56.400 -0.036 0.000 0.808 72 E CB -0.123 29.561 29.700 -0.026 0.000 0.768 72 E HN 0.492 nan 8.360 nan 0.000 0.453 73 I N 0.363 120.818 120.570 -0.192 0.000 2.252 73 I HA -0.185 3.872 4.170 -0.189 0.000 0.245 73 I C 0.486 176.312 176.117 -0.486 0.000 1.102 73 I CA 0.998 62.071 61.300 -0.379 0.000 1.385 73 I CB -0.183 37.460 38.000 -0.595 0.000 1.064 73 I HN 0.049 nan 8.210 nan 0.000 0.414 74 H N 1.955 120.865 119.070 -0.267 0.000 2.685 74 H HA 0.147 4.593 4.556 -0.183 0.000 0.286 74 H C -1.563 173.732 175.328 -0.056 0.000 1.102 74 H CA -1.761 54.167 56.048 -0.200 0.000 1.254 74 H CB 0.603 30.145 29.762 -0.366 0.000 1.397 74 H HN 0.016 nan 8.280 nan 0.000 0.473 75 P HA -0.217 nan 4.420 nan 0.000 0.220 75 P C 1.178 178.546 177.300 0.114 0.000 1.148 75 P CA 1.113 64.247 63.100 0.056 0.000 0.803 75 P CB 0.567 32.285 31.700 0.029 0.000 0.782 76 E N -0.357 119.927 120.200 0.140 0.000 2.347 76 E HA -0.091 4.146 4.350 -0.189 0.000 0.196 76 E C 1.269 178.043 176.600 0.290 0.000 1.008 76 E CA 0.904 57.405 56.400 0.169 0.000 0.852 76 E CB -0.477 29.302 29.700 0.132 0.000 0.783 76 E HN 0.218 nan 8.360 nan 0.000 0.505 77 M N 1.391 121.138 119.600 0.245 0.000 2.404 77 M HA 0.166 4.533 4.480 -0.189 0.000 0.271 77 M C 1.674 177.979 176.300 0.009 0.000 1.128 77 M CA 0.148 55.533 55.300 0.142 0.000 0.982 77 M CB -0.054 32.659 32.600 0.189 0.000 1.445 77 M HN 0.157 nan 8.290 nan 0.000 0.495 78 R N 0.821 121.391 120.500 0.115 0.000 2.339 78 R HA -0.074 4.152 4.340 -0.189 0.000 0.199 78 R C 1.352 177.685 176.300 0.054 0.000 1.018 78 R CA 1.053 57.191 56.100 0.063 0.000 1.036 78 R CB -0.729 29.612 30.300 0.067 0.000 0.899 78 R HN 0.464 nan 8.270 nan 0.000 0.473 79 H N -0.756 118.346 119.070 0.052 0.000 2.539 79 H HA 0.187 4.629 4.556 -0.190 0.000 0.267 79 H C -0.043 175.312 175.328 0.046 0.000 0.982 79 H CA -0.239 55.835 56.048 0.042 0.000 1.146 79 H CB -0.148 29.636 29.762 0.037 0.000 1.382 79 H HN -0.024 nan 8.280 nan 0.000 0.577 80 V N 2.662 122.325 119.914 -0.419 0.000 2.583 80 V HA -0.007 4.000 4.120 -0.189 0.000 0.287 80 V C 0.539 176.583 176.094 -0.083 0.000 1.051 80 V CA -0.413 61.706 62.300 -0.302 0.000 1.010 80 V CB 1.767 33.417 31.823 -0.289 0.000 0.988 80 V HN 0.376 nan 8.190 nan 0.000 0.478 81 D N 3.541 123.927 120.400 -0.023 0.000 2.380 81 D HA 0.104 4.630 4.640 -0.189 0.000 0.230 81 D C 0.807 177.125 176.300 0.030 0.000 1.154 81 D CA -0.384 53.625 54.000 0.014 0.000 0.859 81 D CB 1.466 42.284 40.800 0.030 0.000 1.045 81 D HN 0.631 nan 8.370 nan 0.000 0.495 82 c N 3.046 121.668 118.600 0.036 0.000 2.422 82 c HA -0.138 4.318 4.570 -0.189 0.000 0.279 82 c C 2.463 176.615 174.090 0.103 0.000 1.305 82 c CA 0.499 56.864 56.329 0.061 0.000 1.757 82 c CB -0.683 41.856 42.510 0.048 0.000 1.962 82 c HN 0.712 nan 8.230 nan 0.000 0.499 83 Q N 1.142 120.998 119.800 0.093 0.000 2.167 83 Q HA -0.103 4.124 4.340 -0.189 0.000 0.202 83 Q C 2.180 178.260 176.000 0.134 0.000 0.970 83 Q CA 1.926 57.810 55.803 0.135 0.000 0.855 83 Q CB -0.272 28.524 28.738 0.097 0.000 0.911 83 Q HN 0.589 nan 8.270 nan 0.000 0.438 84 S N -0.989 114.762 115.700 0.085 0.000 2.402 84 S HA -0.078 4.278 4.470 -0.189 0.000 0.229 84 S C 1.831 176.470 174.600 0.065 0.000 1.021 84 S CA 0.989 59.224 58.200 0.058 0.000 0.974 84 S CB -0.210 63.015 63.200 0.042 0.000 0.800 84 S HN 0.256 nan 8.310 nan 0.000 0.484 85 V N 1.439 121.409 119.914 0.093 0.000 2.295 85 V HA -0.202 3.805 4.120 -0.189 0.000 0.246 85 V C 1.936 178.141 176.094 0.184 0.000 1.049 85 V CA 1.705 64.073 62.300 0.115 0.000 1.024 85 V CB -0.687 31.202 31.823 0.109 0.000 0.648 85 V HN 0.744 nan 8.190 nan 0.000 0.447 86 W N 1.199 122.525 121.300 0.042 0.000 2.355 86 W HA -0.210 4.333 4.660 -0.195 0.000 0.309 86 W C 2.096 178.649 176.519 0.058 0.000 1.206 86 W CA 1.797 59.158 57.345 0.027 0.000 1.284 86 W CB -0.198 29.237 29.460 -0.042 0.000 1.145 86 W HN 0.332 nan 8.180 nan 0.000 0.502 87 D N 0.752 121.039 120.400 -0.188 0.000 2.144 87 D HA -0.145 4.382 4.640 -0.189 0.000 0.199 87 D C 2.334 178.479 176.300 -0.259 0.000 0.984 87 D CA 1.912 55.723 54.000 -0.315 0.000 0.834 87 D CB -0.726 40.008 40.800 -0.111 0.000 0.955 87 D HN 0.222 nan 8.370 nan 0.000 0.465 88 A N 0.201 122.955 122.820 -0.112 0.000 1.929 88 A HA -0.132 4.074 4.320 -0.189 0.000 0.216 88 A C 2.008 179.571 177.584 -0.035 0.000 1.176 88 A CA 0.628 52.628 52.037 -0.062 0.000 0.628 88 A CB -0.698 18.299 19.000 -0.006 0.000 0.816 88 A HN 0.143 nan 8.150 nan 0.000 0.444 89 F N 0.801 120.638 119.950 -0.188 0.000 2.084 89 F HA -0.086 4.326 4.527 -0.193 0.000 0.296 89 F C 2.203 177.858 175.800 -0.241 0.000 1.111 89 F CA 1.851 59.779 58.000 -0.120 0.000 1.224 89 F CB -0.459 38.467 39.000 -0.123 0.000 0.991 89 F HN 0.251 nan 8.300 nan 0.000 0.471 90 K N -0.220 119.873 120.400 -0.511 0.000 2.097 90 K HA -0.104 4.103 4.320 -0.189 0.000 0.206 90 K C 2.287 178.482 176.600 -0.676 0.000 1.049 90 K CA 1.381 57.141 56.287 -0.879 0.000 0.933 90 K CB -0.813 30.883 32.500 -1.339 0.000 0.717 90 K HN 0.363 nan 8.250 nan 0.000 0.442 91 G N 0.373 108.924 108.800 -0.415 0.000 2.462 91 G HA2 -0.262 3.584 3.960 -0.189 0.000 0.220 91 G HA3 -0.262 3.584 3.960 -0.189 0.000 0.220 91 G C 1.496 176.255 174.900 -0.236 0.000 1.121 91 G CA 0.856 45.784 45.100 -0.288 0.000 0.758 91 G HN 0.439 nan 8.290 nan 0.000 0.559 92 A N 0.273 122.988 122.820 -0.176 0.000 2.067 92 A HA 0.221 4.428 4.320 -0.189 0.000 0.219 92 A C 1.855 179.379 177.584 -0.100 0.000 1.158 92 A CA 1.605 53.507 52.037 -0.224 0.000 0.661 92 A CB -0.348 18.310 19.000 -0.570 0.000 0.801 92 A HN 0.935 nan 8.150 nan 0.000 0.452 93 F N -3.662 116.240 119.950 -0.081 0.000 2.925 93 F HA 0.483 4.901 4.527 -0.183 0.000 0.359 93 F C -0.016 175.801 175.800 0.029 0.000 1.038 93 F CA -1.252 56.755 58.000 0.010 0.000 1.130 93 F CB 0.224 39.326 39.000 0.171 0.000 1.093 93 F HN -0.178 nan 8.300 nan 0.000 0.561 94 I N 2.666 122.829 120.570 -0.678 0.000 2.648 94 I HA 0.038 4.095 4.170 -0.189 0.000 0.284 94 I C 1.103 177.134 176.117 -0.144 0.000 1.153 94 I CA 0.580 61.643 61.300 -0.395 0.000 1.426 94 I CB 0.298 38.019 38.000 -0.466 0.000 1.381 94 I HN 0.487 nan 8.210 nan 0.000 0.571 95 S N 3.419 119.089 115.700 -0.050 0.000 3.521 95 S HA -0.204 4.152 4.470 -0.189 0.000 0.328 95 S C 0.091 174.755 174.600 0.106 0.000 1.165 95 S CA 0.890 59.088 58.200 -0.003 0.000 0.941 95 S CB -1.157 62.012 63.200 -0.053 0.000 0.951 95 S HN 0.677 nan 8.310 nan 0.000 0.539 96 K N 0.625 121.128 120.400 0.171 0.000 2.422 96 K HA 0.367 4.574 4.320 -0.189 0.000 0.251 96 K C -0.320 176.462 176.600 0.303 0.000 0.933 96 K CA -0.911 55.535 56.287 0.265 0.000 0.798 96 K CB 1.242 33.834 32.500 0.154 0.000 1.238 96 K HN 0.273 nan 8.250 nan 0.000 0.428 97 H N 4.846 124.054 119.070 0.231 0.000 2.929 97 H HA 0.039 4.481 4.556 -0.190 0.000 0.317 97 H C -1.770 173.596 175.328 0.065 0.000 1.031 97 H CA -1.137 54.993 56.048 0.137 0.000 1.466 97 H CB 1.116 30.792 29.762 -0.144 0.000 1.482 97 H HN 0.347 nan 8.280 nan 0.000 0.561 98 P HA -0.007 nan 4.420 nan 0.000 0.247 98 P C 0.471 177.692 177.300 -0.132 0.000 1.225 98 P CA 0.339 63.374 63.100 -0.110 0.000 0.768 98 P CB -0.145 31.377 31.700 -0.296 0.000 1.020 99 c N -0.966 117.753 118.600 0.199 0.000 2.974 99 c HA 0.255 4.712 4.570 -0.189 0.000 0.282 99 c C 1.165 175.255 174.090 0.001 0.000 1.292 99 c CA 0.105 56.457 56.329 0.039 0.000 1.710 99 c CB -1.351 41.194 42.510 0.059 0.000 2.036 99 c HN 0.170 nan 8.230 nan 0.000 0.629 100 D N 0.751 121.177 120.400 0.044 0.000 2.788 100 D HA 0.231 4.758 4.640 -0.189 0.000 0.289 100 D C 0.138 176.448 176.300 0.016 0.000 1.340 100 D CA 0.071 54.059 54.000 -0.020 0.000 0.831 100 D CB -0.044 40.725 40.800 -0.051 0.000 1.103 100 D HN 0.130 nan 8.370 nan 0.000 0.476 101 I N 1.281 121.873 120.570 0.038 0.000 2.440 101 I HA 0.294 4.351 4.170 -0.189 0.000 0.294 101 I C 1.002 177.162 176.117 0.072 0.000 0.995 101 I CA -0.316 61.023 61.300 0.065 0.000 1.306 101 I CB 1.200 39.271 38.000 0.119 0.000 1.407 101 I HN 0.080 nan 8.210 nan 0.000 0.501 102 T N 0.245 114.840 114.554 0.067 0.000 2.930 102 T HA 0.310 4.547 4.350 -0.189 0.000 0.290 102 T C 0.828 175.611 174.700 0.138 0.000 1.052 102 T CA -0.716 61.432 62.100 0.079 0.000 1.017 102 T CB 2.229 71.121 68.868 0.041 0.000 1.137 102 T HN 0.704 nan 8.240 nan 0.000 0.511 103 E N 0.624 120.908 120.200 0.141 0.000 2.097 103 E HA -0.283 3.954 4.350 -0.189 0.000 0.196 103 E C 1.490 178.167 176.600 0.129 0.000 1.000 103 E CA 1.915 58.411 56.400 0.161 0.000 0.804 103 E CB -0.241 29.514 29.700 0.091 0.000 0.740 103 E HN 0.771 nan 8.360 nan 0.000 0.454 104 E N 0.942 121.185 120.200 0.071 0.000 2.097 104 E HA -0.223 4.014 4.350 -0.189 0.000 0.196 104 E C 1.814 178.426 176.600 0.020 0.000 1.000 104 E CA 1.646 58.070 56.400 0.041 0.000 0.804 104 E CB -0.157 29.556 29.700 0.021 0.000 0.740 104 E HN 0.398 nan 8.360 nan 0.000 0.454 105 D N -0.624 119.766 120.400 -0.017 0.000 2.228 105 D HA -0.180 4.347 4.640 -0.189 0.000 0.203 105 D C 0.985 177.171 176.300 -0.190 0.000 0.988 105 D CA 1.153 55.072 54.000 -0.135 0.000 0.864 105 D CB -0.096 40.565 40.800 -0.231 0.000 0.928 105 D HN 0.396 nan 8.370 nan 0.000 0.469 106 Y N 0.276 120.606 120.300 0.049 0.000 2.485 106 Y HA 0.080 4.529 4.550 -0.169 0.000 0.260 106 Y C 2.213 178.104 175.900 -0.015 0.000 1.173 106 Y CA -0.327 57.787 58.100 0.024 0.000 1.252 106 Y CB 0.532 39.012 38.460 0.033 0.000 1.123 106 Y HN -0.203 nan 8.280 nan 0.000 0.524 107 Q N 0.328 120.192 119.800 0.107 0.000 2.083 107 Q HA -0.072 4.155 4.340 -0.189 0.000 0.198 107 Q C -0.715 175.310 176.000 0.040 0.000 0.969 107 Q CA 1.260 57.100 55.803 0.062 0.000 0.838 107 Q CB -1.361 27.400 28.738 0.038 0.000 0.900 107 Q HN 0.401 nan 8.270 nan 0.000 0.436 108 P HA -0.141 nan 4.420 nan 0.000 0.216 108 P C 1.587 178.900 177.300 0.021 0.000 1.153 108 P CA 0.780 63.889 63.100 0.015 0.000 0.848 108 P CB -0.143 31.555 31.700 -0.004 0.000 0.787 109 L N -0.997 120.246 121.223 0.034 0.000 2.042 109 L HA -0.178 4.049 4.340 -0.189 0.000 0.210 109 L C 2.138 179.011 176.870 0.005 0.000 1.076 109 L CA 2.092 56.944 54.840 0.020 0.000 0.749 109 L CB -1.172 40.896 42.059 0.014 0.000 0.893 109 L HN -0.108 nan 8.230 nan 0.000 0.432 110 M N -1.180 118.429 119.600 0.014 0.000 2.175 110 M HA -0.179 4.188 4.480 -0.189 0.000 0.264 110 M C 2.197 178.499 176.300 0.004 0.000 1.063 110 M CA 1.471 56.762 55.300 -0.014 0.000 1.119 110 M CB -0.885 31.706 32.600 -0.016 0.000 1.377 110 M HN 0.240 nan 8.290 nan 0.000 0.415 111 K N 1.072 121.482 120.400 0.017 0.000 2.009 111 K HA -0.093 4.114 4.320 -0.189 0.000 0.210 111 K C 2.065 178.688 176.600 0.037 0.000 1.049 111 K CA 1.275 57.577 56.287 0.025 0.000 0.929 111 K CB -0.388 32.126 32.500 0.025 0.000 0.714 111 K HN 0.334 nan 8.250 nan 0.000 0.440 112 L N -0.179 121.063 121.223 0.033 0.000 2.093 112 L HA -0.091 4.136 4.340 -0.189 0.000 0.208 112 L C 2.157 179.050 176.870 0.039 0.000 1.085 112 L CA 1.153 56.018 54.840 0.042 0.000 0.755 112 L CB -0.479 41.598 42.059 0.029 0.000 0.904 112 L HN 0.294 nan 8.230 nan 0.000 0.435 113 G N -0.806 108.003 108.800 0.014 0.000 3.262 113 G HA2 0.004 3.851 3.960 -0.189 0.000 0.228 113 G HA3 0.004 3.851 3.960 -0.189 0.000 0.228 113 G C 0.449 175.362 174.900 0.021 0.000 1.197 113 G CA -0.211 44.888 45.100 -0.003 0.000 0.819 113 G HN 0.124 nan 8.290 nan 0.000 0.531 114 T N 0.710 115.296 114.554 0.052 0.000 2.908 114 T HA 0.276 4.512 4.350 -0.189 0.000 0.301 114 T C -0.071 174.679 174.700 0.085 0.000 1.019 114 T CA 0.710 62.845 62.100 0.059 0.000 1.152 114 T CB 0.902 69.806 68.868 0.060 0.000 0.966 114 T HN 0.505 nan 8.240 nan 0.000 0.540 115 Q N 1.886 121.728 119.800 0.069 0.000 2.386 115 Q HA 0.400 4.626 4.340 -0.189 0.000 0.274 115 Q C -1.681 174.354 176.000 0.057 0.000 1.011 115 Q CA -0.750 55.101 55.803 0.079 0.000 0.867 115 Q CB 1.680 30.466 28.738 0.081 0.000 1.409 115 Q HN 0.596 nan 8.270 nan 0.000 0.395 116 T N 2.319 116.893 114.554 0.033 0.000 2.772 116 T HA 0.516 4.753 4.350 -0.189 0.000 0.288 116 T C -0.132 174.536 174.700 -0.054 0.000 0.994 116 T CA -0.579 61.518 62.100 -0.005 0.000 0.951 116 T CB 0.918 69.774 68.868 -0.020 0.000 0.933 116 T HN 0.505 nan 8.240 nan 0.000 0.447 117 V N 1.148 121.004 119.914 -0.096 0.000 2.837 117 V HA 0.682 4.688 4.120 -0.189 0.000 0.310 117 V C -2.654 173.245 176.094 -0.325 0.000 1.059 117 V CA -2.917 59.186 62.300 -0.328 0.000 1.004 117 V CB 0.305 31.885 31.823 -0.405 0.000 1.045 117 V HN 0.509 nan 8.190 nan 0.000 0.465 118 P HA 0.076 nan 4.420 nan 0.000 0.258 118 P C 0.969 178.193 177.300 -0.127 0.000 1.172 118 P CA 0.288 63.266 63.100 -0.204 0.000 0.762 118 P CB 0.108 31.721 31.700 -0.145 0.000 0.764 119 c N 1.775 120.325 118.600 -0.083 0.000 2.448 119 c HA -0.036 4.421 4.570 -0.189 0.000 0.280 119 c C 1.556 175.624 174.090 -0.038 0.000 1.398 119 c CA 0.445 56.725 56.329 -0.082 0.000 1.774 119 c CB -1.404 41.062 42.510 -0.075 0.000 1.888 119 c HN 0.574 nan 8.230 nan 0.000 0.519 120 N N 0.706 119.410 118.700 0.008 0.000 2.322 120 N HA 0.028 4.655 4.740 -0.189 0.000 0.194 120 N C 0.455 176.040 175.510 0.124 0.000 1.126 120 N CA 0.177 53.257 53.050 0.050 0.000 0.845 120 N CB -0.473 38.044 38.487 0.050 0.000 0.976 120 N HN 0.644 nan 8.380 nan 0.000 0.475 121 K N 0.693 121.191 120.400 0.163 0.000 2.934 121 K HA 0.383 4.589 4.320 -0.189 0.000 0.210 121 K C -0.362 176.457 176.600 0.364 0.000 1.122 121 K CA -0.255 56.210 56.287 0.296 0.000 1.033 121 K CB 0.939 33.688 32.500 0.414 0.000 0.779 121 K HN 0.099 nan 8.250 nan 0.000 0.459 122 I N 1.904 122.609 120.570 0.226 0.000 2.428 122 I HA 0.139 4.196 4.170 -0.189 0.000 0.289 122 I C -0.549 175.710 176.117 0.237 0.000 1.019 122 I CA -0.911 60.520 61.300 0.218 0.000 1.351 122 I CB 0.939 38.901 38.000 -0.064 0.000 1.412 122 I HN 0.030 nan 8.210 nan 0.000 0.513 123 L N 8.217 129.638 121.223 0.331 0.000 2.318 123 L HA 0.488 4.715 4.340 -0.189 0.000 0.277 123 L C -0.732 176.341 176.870 0.337 0.000 1.008 123 L CA -0.065 54.929 54.840 0.258 0.000 0.846 123 L CB 0.793 43.023 42.059 0.284 0.000 1.220 123 L HN 0.421 nan 8.230 nan 0.000 0.423 124 L N 4.820 126.154 121.223 0.184 0.000 2.416 124 L HA 0.608 4.835 4.340 -0.189 0.000 0.262 124 L C -0.617 176.296 176.870 0.072 0.000 1.093 124 L CA -0.616 54.310 54.840 0.145 0.000 0.801 124 L CB 1.236 43.325 42.059 0.050 0.000 1.191 124 L HN 0.685 nan 8.230 nan 0.000 0.459 125 W N 0.186 121.419 121.300 -0.112 0.000 3.074 125 W HA 0.610 5.238 4.660 -0.053 0.000 0.332 125 W C -1.602 174.803 176.519 -0.190 0.000 1.253 125 W CA -0.987 56.240 57.345 -0.197 0.000 1.180 125 W CB 1.467 30.840 29.460 -0.145 0.000 1.445 125 W HN 0.391 nan 8.180 nan 0.000 0.573 126 S N 1.418 117.151 115.700 0.055 0.000 2.736 126 S HA 0.487 4.844 4.470 -0.189 0.000 0.285 126 S C 0.026 174.730 174.600 0.174 0.000 1.163 126 S CA -0.415 57.768 58.200 -0.029 0.000 1.025 126 S CB 0.631 63.771 63.200 -0.099 0.000 1.030 126 S HN 0.623 nan 8.310 nan 0.000 0.486 127 R N 1.452 122.107 120.500 0.258 0.000 3.953 127 R HA -0.180 4.047 4.340 -0.189 0.000 0.340 127 R C -0.266 176.125 176.300 0.151 0.000 1.195 127 R CA 1.249 57.462 56.100 0.188 0.000 0.929 127 R CB -1.993 28.346 30.300 0.065 0.000 1.402 127 R HN 0.592 nan 8.270 nan 0.000 0.540 128 I N -0.774 119.917 120.570 0.200 0.000 2.864 128 I HA 0.179 4.235 4.170 -0.189 0.000 0.328 128 I C 1.140 177.062 176.117 -0.325 0.000 1.436 128 I CA -0.438 60.855 61.300 -0.012 0.000 0.821 128 I CB 0.366 38.373 38.000 0.012 0.000 2.121 128 I HN 0.106 nan 8.210 nan 0.000 0.582 129 K N 0.867 120.914 120.400 -0.588 0.000 2.020 129 K HA -0.216 3.991 4.320 -0.189 0.000 0.212 129 K C 1.562 177.681 176.600 -0.801 0.000 1.050 129 K CA 2.355 57.881 56.287 -1.267 0.000 0.929 129 K CB -0.064 31.939 32.500 -0.829 0.000 0.714 129 K HN 0.523 nan 8.250 nan 0.000 0.443 130 D N 0.318 120.501 120.400 -0.362 0.000 2.104 130 D HA -0.186 4.340 4.640 -0.189 0.000 0.194 130 D C 1.866 178.079 176.300 -0.145 0.000 0.994 130 D CA 1.266 55.158 54.000 -0.180 0.000 0.830 130 D CB 0.042 40.792 40.800 -0.084 0.000 0.959 130 D HN 0.282 nan 8.370 nan 0.000 0.452 131 L N 0.428 121.569 121.223 -0.137 0.000 2.179 131 L HA -0.046 4.180 4.340 -0.189 0.000 0.208 131 L C 2.394 179.273 176.870 0.015 0.000 1.096 131 L CA 0.830 55.665 54.840 -0.008 0.000 0.779 131 L CB -0.250 41.823 42.059 0.024 0.000 0.922 131 L HN -0.085 nan 8.230 nan 0.000 0.443 132 A N -0.650 122.052 122.820 -0.197 0.000 1.902 132 A HA -0.258 3.949 4.320 -0.189 0.000 0.217 132 A C 1.938 179.504 177.584 -0.031 0.000 1.181 132 A CA 1.545 53.491 52.037 -0.152 0.000 0.623 132 A CB -0.717 17.973 19.000 -0.518 0.000 0.818 132 A HN 0.540 nan 8.150 nan 0.000 0.443 133 H N -0.527 118.474 119.070 -0.116 0.000 2.395 133 H HA -0.041 4.365 4.556 -0.251 0.000 0.299 133 H C 2.198 177.529 175.328 0.004 0.000 1.070 133 H CA 1.566 57.578 56.048 -0.059 0.000 1.356 133 H CB -0.446 29.247 29.762 -0.115 0.000 1.401 133 H HN 0.658 nan 8.280 nan 0.000 0.524 134 Q N -0.404 119.476 119.800 0.134 0.000 2.084 134 Q HA -0.134 4.093 4.340 -0.189 0.000 0.202 134 Q C 2.161 178.228 176.000 0.113 0.000 0.978 134 Q CA 1.290 57.154 55.803 0.101 0.000 0.844 134 Q CB -0.194 28.600 28.738 0.093 0.000 0.898 134 Q HN 0.384 nan 8.270 nan 0.000 0.426 135 F N 1.318 121.304 119.950 0.060 0.000 2.075 135 F HA -0.248 4.158 4.527 -0.203 0.000 0.297 135 F C 2.538 178.365 175.800 0.044 0.000 1.113 135 F CA 1.885 59.932 58.000 0.078 0.000 1.218 135 F CB -0.440 38.706 39.000 0.242 0.000 0.984 135 F HN 0.080 nan 8.300 nan 0.000 0.472 136 T N -1.718 112.774 114.554 -0.103 0.000 2.788 136 T HA -0.207 4.030 4.350 -0.189 0.000 0.268 136 T C 1.773 176.340 174.700 -0.222 0.000 1.044 136 T CA 1.193 63.136 62.100 -0.262 0.000 1.139 136 T CB -0.668 68.165 68.868 -0.057 0.000 0.867 136 T HN 0.374 nan 8.240 nan 0.000 0.454 137 Q N 0.768 120.512 119.800 -0.095 0.000 2.248 137 Q HA -0.068 4.159 4.340 -0.189 0.000 0.208 137 Q C 2.584 178.504 176.000 -0.134 0.000 0.984 137 Q CA 1.083 56.836 55.803 -0.083 0.000 0.875 137 Q CB -0.839 27.885 28.738 -0.024 0.000 0.910 137 Q HN 0.527 nan 8.270 nan 0.000 0.433 138 V N 0.490 120.287 119.914 -0.194 0.000 2.261 138 V HA -0.234 3.773 4.120 -0.189 0.000 0.246 138 V C 1.991 177.977 176.094 -0.180 0.000 1.047 138 V CA 2.679 64.868 62.300 -0.185 0.000 1.015 138 V CB -0.521 31.171 31.823 -0.219 0.000 0.642 138 V HN 0.607 nan 8.190 nan 0.000 0.446 139 Q N -1.655 118.003 119.800 -0.238 0.000 1.983 139 Q HA 0.261 4.488 4.340 -0.189 0.000 0.204 139 Q C 0.524 176.401 176.000 -0.205 0.000 0.789 139 Q CA 0.002 55.697 55.803 -0.181 0.000 1.007 139 Q CB 0.228 nan 28.738 nan 0.000 1.229 139 Q HN 0.596 nan 8.270 nan 0.000 0.431 140 R N 0.467 120.793 120.500 -0.290 0.000 3.267 140 R HA -0.175 4.051 4.340 -0.189 0.000 0.254 140 R C -0.980 175.111 176.300 -0.348 0.000 0.993 140 R CA 1.029 56.908 56.100 -0.368 0.000 0.670 140 R CB -2.587 27.552 30.300 -0.269 0.000 1.125 140 R HN 0.652 nan 8.270 nan 0.000 0.434 141 D N 0.031 120.204 120.400 -0.379 0.000 2.234 141 D HA 0.057 4.584 4.640 -0.189 0.000 0.205 141 D C 1.070 177.337 176.300 -0.054 0.000 0.962 141 D CA 1.328 55.211 54.000 -0.195 0.000 0.855 141 D CB 0.199 40.853 40.800 -0.243 0.000 0.951 141 D HN 0.390 nan 8.370 nan 0.000 0.500 142 M N -1.260 118.240 119.600 -0.166 0.000 3.079 142 M HA 0.447 4.814 4.480 -0.189 0.000 0.277 142 M C -1.448 174.648 176.300 -0.341 0.000 1.317 142 M CA -0.842 54.464 55.300 0.010 0.000 0.793 142 M CB 2.254 35.023 32.600 0.282 0.000 1.690 142 M HN -0.324 nan 8.290 nan 0.000 0.451 143 F N 0.246 120.354 119.950 0.263 0.000 2.493 143 F HA 0.563 4.968 4.527 -0.204 0.000 0.329 143 F C 0.478 176.550 175.800 0.453 0.000 1.126 143 F CA -0.689 57.507 58.000 0.327 0.000 0.937 143 F CB 1.944 41.147 39.000 0.339 0.000 1.146 143 F HN 0.517 nan 8.300 nan 0.000 0.442 144 T N -0.374 114.485 114.554 0.507 0.000 2.884 144 T HA 0.291 4.528 4.350 -0.189 0.000 0.277 144 T C 0.819 175.633 174.700 0.189 0.000 0.976 144 T CA -0.739 61.679 62.100 0.529 0.000 0.956 144 T CB 1.081 70.300 68.868 0.586 0.000 1.113 144 T HN 0.544 nan 8.240 nan 0.000 0.554 145 L N 0.355 121.470 121.223 -0.181 0.000 2.131 145 L HA 0.083 4.309 4.340 -0.189 0.000 0.210 145 L C 1.984 178.797 176.870 -0.095 0.000 1.092 145 L CA 1.821 56.197 54.840 -0.773 0.000 0.759 145 L CB -1.151 40.632 42.059 -0.461 0.000 0.903 145 L HN 0.738 nan 8.230 nan 0.000 0.435 146 E N -0.574 119.759 120.200 0.221 0.000 2.502 146 E HA -0.043 4.194 4.350 -0.189 0.000 0.194 146 E C 1.085 177.841 176.600 0.260 0.000 1.062 146 E CA 0.463 57.026 56.400 0.272 0.000 0.867 146 E CB -0.117 29.729 29.700 0.242 0.000 0.888 146 E HN 0.509 nan 8.360 nan 0.000 0.510 147 D N 0.108 120.669 120.400 0.268 0.000 2.349 147 D HA -0.015 4.512 4.640 -0.189 0.000 0.214 147 D C 0.481 176.992 176.300 0.351 0.000 1.063 147 D CA 0.387 54.598 54.000 0.351 0.000 0.847 147 D CB 0.315 41.329 40.800 0.357 0.000 0.933 147 D HN 0.205 nan 8.370 nan 0.000 0.513 148 T N -1.130 113.539 114.554 0.193 0.000 2.899 148 T HA 0.159 4.396 4.350 -0.189 0.000 0.284 148 T C 1.389 175.919 174.700 -0.283 0.000 1.004 148 T CA -0.757 61.377 62.100 0.056 0.000 1.043 148 T CB 1.954 70.830 68.868 0.013 0.000 1.013 148 T HN -0.167 nan 8.240 nan 0.000 0.518 149 L N 2.000 122.816 121.223 -0.678 0.000 2.013 149 L HA -0.005 4.222 4.340 -0.189 0.000 0.212 149 L C 2.260 178.926 176.870 -0.339 0.000 1.073 149 L CA 1.691 55.900 54.840 -1.052 0.000 0.753 149 L CB -1.056 40.593 42.059 -0.682 0.000 0.890 149 L HN 0.842 nan 8.230 nan 0.000 0.432 150 L N -0.861 120.266 121.223 -0.160 0.000 2.056 150 L HA -0.065 4.162 4.340 -0.189 0.000 0.207 150 L C 2.514 179.450 176.870 0.110 0.000 1.078 150 L CA 1.156 55.984 54.840 -0.020 0.000 0.749 150 L CB -1.227 40.797 42.059 -0.057 0.000 0.901 150 L HN 0.472 nan 8.230 nan 0.000 0.433 151 G N -1.225 107.633 108.800 0.098 0.000 2.402 151 G HA2 -0.338 3.509 3.960 -0.189 0.000 0.216 151 G HA3 -0.338 3.509 3.960 -0.189 0.000 0.216 151 G C 1.487 176.589 174.900 0.336 0.000 1.162 151 G CA 0.563 45.844 45.100 0.301 0.000 0.777 151 G HN 0.315 nan 8.290 nan 0.000 0.539 152 Y N 1.219 121.555 120.300 0.060 0.000 2.165 152 Y HA -0.102 4.329 4.550 -0.198 0.000 0.286 152 Y C 2.598 178.542 175.900 0.074 0.000 1.155 152 Y CA 1.436 59.574 58.100 0.063 0.000 1.164 152 Y CB -0.192 38.261 38.460 -0.010 0.000 0.978 152 Y HN 0.104 nan 8.280 nan 0.000 0.513 153 L N -0.750 120.574 121.223 0.168 0.000 2.127 153 L HA -0.224 4.002 4.340 -0.189 0.000 0.211 153 L C 2.412 179.310 176.870 0.047 0.000 1.089 153 L CA 1.366 56.262 54.840 0.093 0.000 0.757 153 L CB -0.677 41.453 42.059 0.118 0.000 0.899 153 L HN 0.369 nan 8.230 nan 0.000 0.434 154 A N -2.041 120.837 122.820 0.097 0.000 2.288 154 A HA 0.008 4.215 4.320 -0.189 0.000 0.216 154 A C 0.550 178.442 177.584 0.514 0.000 1.199 154 A CA -0.280 51.854 52.037 0.161 0.000 0.891 154 A CB -0.055 18.750 19.000 -0.325 0.000 0.923 154 A HN 0.210 nan 8.150 nan 0.000 0.500 155 D N 1.604 122.286 120.400 0.470 0.000 2.531 155 D HA 0.078 4.604 4.640 -0.189 0.000 0.239 155 D C -0.138 176.345 176.300 0.305 0.000 1.144 155 D CA 1.060 55.331 54.000 0.453 0.000 0.869 155 D CB 0.079 41.004 40.800 0.208 0.000 1.160 155 D HN 0.269 nan 8.370 nan 0.000 0.484 156 D N 1.441 122.029 120.400 0.313 0.000 3.079 156 D HA -0.203 4.324 4.640 -0.189 0.000 0.214 156 D C -0.091 176.357 176.300 0.247 0.000 1.145 156 D CA 0.641 54.770 54.000 0.215 0.000 0.958 156 D CB -1.118 39.760 40.800 0.130 0.000 1.117 156 D HN 0.412 nan 8.370 nan 0.000 0.416 157 L N -0.176 121.276 121.223 0.381 0.000 2.332 157 L HA 0.533 4.760 4.340 -0.189 0.000 0.269 157 L C 0.897 177.984 176.870 0.362 0.000 1.016 157 L CA -0.370 54.715 54.840 0.408 0.000 0.809 157 L CB 1.896 44.313 42.059 0.597 0.000 1.280 157 L HN -0.224 nan 8.230 nan 0.000 0.447 158 T N -0.177 114.487 114.554 0.184 0.000 2.908 158 T HA 0.677 4.914 4.350 -0.189 0.000 0.290 158 T C -1.487 173.064 174.700 -0.248 0.000 1.034 158 T CA -0.375 61.651 62.100 -0.122 0.000 1.010 158 T CB 1.613 70.407 68.868 -0.124 0.000 1.068 158 T HN 0.629 nan 8.240 nan 0.000 0.481 159 W N 0.570 121.516 121.300 -0.591 0.000 3.571 159 W HA 0.621 5.155 4.660 -0.211 0.000 0.294 159 W C -1.374 174.732 176.519 -0.688 0.000 1.257 159 W CA -1.389 55.398 57.345 -0.931 0.000 1.206 159 W CB -0.070 28.314 29.460 -1.793 0.000 1.325 159 W HN 0.993 nan 8.180 nan 0.000 0.546 160 c N 1.093 119.472 118.600 -0.369 0.000 3.321 160 c HA 1.038 5.495 4.570 -0.189 0.000 0.329 160 c C 0.395 174.609 174.090 0.207 0.000 1.394 160 c CA 0.011 56.247 56.329 -0.156 0.000 1.291 160 c CB 1.528 43.915 42.510 -0.205 0.000 1.606 160 c HN 1.521 nan 8.230 nan 0.000 0.463 161 G N -0.101 108.919 108.800 0.366 0.000 3.119 161 G HA2 0.845 4.692 3.960 -0.189 0.000 0.206 161 G HA3 0.845 4.692 3.960 -0.189 0.000 0.206 161 G C -1.319 173.682 174.900 0.168 0.000 1.313 161 G CA -0.596 44.666 45.100 0.269 0.000 1.010 161 G HN 0.985 nan 8.290 nan 0.000 0.578 162 E N -1.148 119.134 120.200 0.137 0.000 2.340 162 E HA 0.321 4.558 4.350 -0.189 0.000 0.273 162 E C -0.452 176.248 176.600 0.167 0.000 0.891 162 E CA -0.909 55.572 56.400 0.135 0.000 0.757 162 E CB 2.486 32.247 29.700 0.101 0.000 1.231 162 E HN 0.225 nan 8.360 nan 0.000 0.439 163 F N 1.683 121.645 119.950 0.019 0.000 2.502 163 F HA 0.120 4.534 4.527 -0.189 0.000 0.298 163 F C 1.631 177.463 175.800 0.053 0.000 1.111 163 F CA 1.114 59.156 58.000 0.070 0.000 1.445 163 F CB 0.002 39.102 39.000 0.168 0.000 1.081 163 F HN 0.632 nan 8.300 nan 0.000 0.558 164 A N -1.352 121.451 122.820 -0.028 0.000 1.984 164 A HA 0.226 4.433 4.320 -0.189 0.000 0.214 164 A C 1.065 178.585 177.584 -0.108 0.000 1.173 164 A CA 1.252 53.234 52.037 -0.091 0.000 0.673 164 A CB -0.324 18.682 19.000 0.009 0.000 0.830 164 A HN 0.341 nan 8.150 nan 0.000 0.453 165 T N -2.377 112.139 114.554 -0.064 0.000 2.769 165 T HA 0.357 4.593 4.350 -0.189 0.000 0.306 165 T C 0.129 174.812 174.700 -0.029 0.000 1.400 165 T CA 0.248 62.322 62.100 -0.042 0.000 1.007 165 T CB 1.275 70.137 68.868 -0.010 0.000 1.392 165 T HN 0.359 nan 8.240 nan 0.000 0.500 166 S N 0.950 116.636 115.700 -0.024 0.000 2.660 166 S HA 0.376 4.733 4.470 -0.189 0.000 0.227 166 S C 0.374 174.975 174.600 0.002 0.000 0.948 166 S CA -0.343 57.841 58.200 -0.027 0.000 0.948 166 S CB -0.367 62.812 63.200 -0.035 0.000 0.779 166 S HN 0.498 nan 8.310 nan 0.000 0.487 167 K N 0.940 121.358 120.400 0.031 0.000 2.098 167 K HA 0.497 4.704 4.320 -0.189 0.000 0.258 167 K C -0.342 176.304 176.600 0.077 0.000 0.973 167 K CA -0.743 55.588 56.287 0.074 0.000 0.898 167 K CB 1.097 33.650 32.500 0.088 0.000 1.057 167 K HN 0.254 nan 8.250 nan 0.000 0.447 168 I N 2.296 122.924 120.570 0.097 0.000 2.529 168 I HA -0.042 4.015 4.170 -0.189 0.000 0.284 168 I C 0.416 176.454 176.117 -0.132 0.000 1.082 168 I CA -0.214 61.078 61.300 -0.015 0.000 1.406 168 I CB 0.523 38.452 38.000 -0.119 0.000 1.405 168 I HN 0.457 nan 8.210 nan 0.000 0.548 169 N N 6.065 124.696 118.700 -0.115 0.000 2.469 169 N HA 0.100 4.726 4.740 -0.189 0.000 0.239 169 N C -0.198 175.218 175.510 -0.156 0.000 1.053 169 N CA 0.054 53.074 53.050 -0.050 0.000 0.937 169 N CB 0.352 38.882 38.487 0.071 0.000 1.163 169 N HN 0.350 nan 8.380 nan 0.000 0.509 170 Y N 0.997 121.346 120.300 0.082 0.000 2.457 170 Y HA 0.185 4.621 4.550 -0.189 0.000 0.263 170 Y C 1.751 177.680 175.900 0.049 0.000 1.164 170 Y CA -0.127 58.011 58.100 0.064 0.000 1.274 170 Y CB 0.572 39.072 38.460 0.066 0.000 1.097 170 Y HN 0.443 nan 8.280 nan 0.000 0.523 171 Q N 0.130 120.018 119.800 0.147 0.000 2.304 171 Q HA 0.142 4.369 4.340 -0.189 0.000 0.204 171 Q C 0.604 176.654 176.000 0.084 0.000 0.936 171 Q CA 0.963 56.825 55.803 0.097 0.000 0.878 171 Q CB 0.488 29.258 28.738 0.053 0.000 0.983 171 Q HN 0.406 nan 8.270 nan 0.000 0.516 172 S N -1.980 113.786 115.700 0.110 0.000 2.587 172 S HA 0.628 4.985 4.470 -0.189 0.000 0.269 172 S C -1.014 173.715 174.600 0.214 0.000 1.154 172 S CA -0.963 57.324 58.200 0.146 0.000 0.824 172 S CB 1.592 64.890 63.200 0.163 0.000 1.118 172 S HN 0.129 nan 8.310 nan 0.000 0.462 173 c N 1.637 120.310 118.600 0.121 0.000 2.888 173 c HA 0.730 5.187 4.570 -0.189 0.000 0.308 173 c C -2.791 171.150 174.090 -0.249 0.000 1.213 173 c CA -1.210 55.048 56.329 -0.119 0.000 1.461 173 c CB 1.756 44.145 42.510 -0.201 0.000 1.934 173 c HN 0.789 nan 8.230 nan 0.000 0.474 174 P HA 0.048 nan 4.420 nan 0.000 0.261 174 P C -0.771 176.410 177.300 -0.199 0.000 1.183 174 P CA 0.602 63.371 63.100 -0.552 0.000 0.761 174 P CB 0.276 31.494 31.700 -0.804 0.000 0.785 175 D N 2.738 123.108 120.400 -0.050 0.000 2.350 175 D HA -0.035 4.492 4.640 -0.189 0.000 0.249 175 D C 0.967 177.301 176.300 0.056 0.000 1.119 175 D CA -0.311 53.702 54.000 0.021 0.000 0.886 175 D CB 0.318 41.155 40.800 0.063 0.000 1.195 175 D HN 0.393 nan 8.370 nan 0.000 0.437 176 W N 5.721 126.974 121.300 -0.078 0.000 2.342 176 W HA -0.174 4.386 4.660 -0.167 0.000 0.297 176 W C 0.902 177.396 176.519 -0.042 0.000 1.213 176 W CA 1.016 58.321 57.345 -0.066 0.000 1.251 176 W CB -0.052 29.377 29.460 -0.052 0.000 1.136 176 W HN 0.508 nan 8.180 nan 0.000 0.526 177 R N 0.350 121.004 120.500 0.258 0.000 2.048 177 R HA -0.069 4.158 4.340 -0.189 0.000 0.224 177 R C 2.318 178.634 176.300 0.026 0.000 1.163 177 R CA 1.599 57.784 56.100 0.141 0.000 0.956 177 R CB -0.528 29.887 30.300 0.192 0.000 0.849 177 R HN -0.051 nan 8.270 nan 0.000 0.435 178 K N 0.418 120.849 120.400 0.052 0.000 2.283 178 K HA -0.052 4.155 4.320 -0.189 0.000 0.202 178 K C 1.144 177.768 176.600 0.040 0.000 1.048 178 K CA 1.250 57.564 56.287 0.045 0.000 0.948 178 K CB 0.125 32.666 32.500 0.068 0.000 0.742 178 K HN 0.217 nan 8.250 nan 0.000 0.458 179 D N -0.673 119.737 120.400 0.016 0.000 3.032 179 D HA 0.119 4.646 4.640 -0.189 0.000 0.280 179 D C 0.575 176.836 176.300 -0.066 0.000 1.381 179 D CA 0.803 54.823 54.000 0.034 0.000 1.068 179 D CB 0.279 41.106 40.800 0.045 0.000 1.148 179 D HN 0.304 nan 8.370 nan 0.000 0.401 180 c N -0.557 117.940 118.600 -0.173 0.000 3.307 180 c HA 0.518 4.975 4.570 -0.189 0.000 0.333 180 c C 1.247 175.140 174.090 -0.329 0.000 1.291 180 c CA -0.489 55.696 56.329 -0.240 0.000 1.273 180 c CB 1.173 43.569 42.510 -0.189 0.000 1.580 180 c HN 0.289 nan 8.230 nan 0.000 0.481 181 S N -0.066 115.347 115.700 -0.479 0.000 2.501 181 S HA 0.011 4.367 4.470 -0.189 0.000 0.220 181 S C 0.414 174.892 174.600 -0.202 0.000 0.997 181 S CA 0.532 58.362 58.200 -0.618 0.000 0.919 181 S CB -0.508 61.975 63.200 -1.196 0.000 0.778 181 S HN 0.792 nan 8.310 nan 0.000 0.523 182 N N 4.146 122.748 118.700 -0.163 0.000 3.250 182 N HA 0.186 4.813 4.740 -0.189 0.000 0.307 182 N C -0.580 174.911 175.510 -0.031 0.000 1.355 182 N CA -0.103 52.918 53.050 -0.049 0.000 1.192 182 N CB -0.189 38.267 38.487 -0.052 0.000 1.478 182 N HN 0.713 nan 8.380 nan 0.000 0.543 183 N N -0.941 117.738 118.700 -0.036 0.000 2.477 183 N HA 0.359 4.986 4.740 -0.189 0.000 0.284 183 N C -2.269 173.226 175.510 -0.024 0.000 1.182 183 N CA -1.404 51.587 53.050 -0.099 0.000 0.949 183 N CB 1.853 40.217 38.487 -0.205 0.000 1.204 183 N HN -0.230 nan 8.380 nan 0.000 0.526 184 P HA -0.121 nan 4.420 nan 0.000 0.216 184 P C 1.601 178.850 177.300 -0.085 0.000 1.153 184 P CA 0.859 63.985 63.100 0.043 0.000 0.858 184 P CB 0.275 31.885 31.700 -0.150 0.000 0.789 185 V N -0.560 119.038 119.914 -0.526 0.000 2.323 185 V HA -0.166 3.841 4.120 -0.189 0.000 0.244 185 V C 2.322 178.421 176.094 0.007 0.000 1.041 185 V CA 2.276 64.188 62.300 -0.647 0.000 1.025 185 V CB -1.314 30.095 31.823 -0.689 0.000 0.656 185 V HN 0.129 nan 8.190 nan 0.000 0.451 186 S N -0.067 115.684 115.700 0.085 0.000 2.402 186 S HA -0.135 4.222 4.470 -0.189 0.000 0.229 186 S C 1.981 176.733 174.600 0.253 0.000 1.021 186 S CA 1.289 59.636 58.200 0.245 0.000 0.974 186 S CB -0.114 63.324 63.200 0.396 0.000 0.800 186 S HN 0.371 nan 8.310 nan 0.000 0.484 187 V N 1.429 121.478 119.914 0.225 0.000 2.427 187 V HA -0.137 3.870 4.120 -0.189 0.000 0.248 187 V C 1.852 178.021 176.094 0.125 0.000 1.051 187 V CA 1.671 64.110 62.300 0.231 0.000 1.048 187 V CB -0.747 31.259 31.823 0.306 0.000 0.666 187 V HN 0.522 nan 8.190 nan 0.000 0.456 188 F N 0.004 119.872 119.950 -0.138 0.000 2.075 188 F HA -0.205 4.196 4.527 -0.210 0.000 0.297 188 F C 2.079 177.657 175.800 -0.370 0.000 1.113 188 F CA 1.747 59.384 58.000 -0.605 0.000 1.218 188 F CB -0.462 38.165 39.000 -0.621 0.000 0.984 188 F HN 0.146 nan 8.300 nan 0.000 0.472 189 W N 1.092 122.412 121.300 0.034 0.000 2.363 189 W HA -0.156 4.454 4.660 -0.082 0.000 0.296 189 W C 2.679 179.103 176.519 -0.157 0.000 1.212 189 W CA 1.419 58.713 57.345 -0.084 0.000 1.260 189 W CB -0.428 29.068 29.460 0.060 0.000 1.131 189 W HN -0.016 nan 8.180 nan 0.000 0.530 190 K N -0.135 120.340 120.400 0.125 0.000 2.057 190 K HA -0.162 4.045 4.320 -0.189 0.000 0.207 190 K C 1.755 178.350 176.600 -0.007 0.000 1.049 190 K CA 1.984 58.314 56.287 0.071 0.000 0.931 190 K CB -0.345 32.223 32.500 0.114 0.000 0.714 190 K HN 0.000 nan 8.250 nan 0.000 0.440 191 T N 0.823 115.318 114.554 -0.098 0.000 2.770 191 T HA -0.090 4.146 4.350 -0.189 0.000 0.263 191 T C 1.823 176.403 174.700 -0.199 0.000 1.039 191 T CA 1.438 63.459 62.100 -0.132 0.000 1.142 191 T CB -0.113 68.653 68.868 -0.171 0.000 0.868 191 T HN 0.291 nan 8.240 nan 0.000 0.435 192 V N 1.384 121.052 119.914 -0.410 0.000 2.871 192 V HA -0.034 3.973 4.120 -0.189 0.000 0.256 192 V C 2.492 178.540 176.094 -0.075 0.000 1.082 192 V CA 1.590 63.681 62.300 -0.347 0.000 1.105 192 V CB -1.151 30.263 31.823 -0.681 0.000 0.713 192 V HN 0.551 nan 8.190 nan 0.000 0.473 193 S N 0.590 116.291 115.700 0.001 0.000 2.414 193 S HA -0.152 4.205 4.470 -0.189 0.000 0.227 193 S C 2.195 176.866 174.600 0.119 0.000 1.022 193 S CA 1.151 59.417 58.200 0.111 0.000 0.958 193 S CB -0.632 62.630 63.200 0.102 0.000 0.797 193 S HN 0.650 nan 8.310 nan 0.000 0.493 194 R N 1.215 121.749 120.500 0.056 0.000 2.073 194 R HA 0.000 4.227 4.340 -0.189 0.000 0.234 194 R C 2.662 178.999 176.300 0.061 0.000 1.134 194 R CA 1.487 57.615 56.100 0.048 0.000 0.952 194 R CB -0.202 30.113 30.300 0.025 0.000 0.850 194 R HN 0.423 nan 8.270 nan 0.000 0.433 195 R N -0.852 119.683 120.500 0.058 0.000 2.092 195 R HA -0.136 4.091 4.340 -0.189 0.000 0.231 195 R C 2.170 178.545 176.300 0.125 0.000 1.119 195 R CA 1.544 57.682 56.100 0.064 0.000 0.970 195 R CB -0.387 29.932 30.300 0.032 0.000 0.864 195 R HN 0.217 nan 8.270 nan 0.000 0.440 196 F N 1.269 121.218 119.950 -0.002 0.000 2.113 196 F HA -0.090 4.375 4.527 -0.102 0.000 0.297 196 F C 2.257 178.078 175.800 0.036 0.000 1.103 196 F CA 1.280 59.297 58.000 0.029 0.000 1.248 196 F CB -0.446 38.589 39.000 0.059 0.000 0.999 196 F HN -0.024 nan 8.300 nan 0.000 0.475 197 A N -0.074 122.800 122.820 0.091 0.000 1.933 197 A HA -0.210 3.997 4.320 -0.189 0.000 0.218 197 A C 2.095 179.643 177.584 -0.061 0.000 1.175 197 A CA 1.834 53.857 52.037 -0.023 0.000 0.628 197 A CB -0.904 18.120 19.000 0.039 0.000 0.814 197 A HN 0.543 nan 8.150 nan 0.000 0.444 198 E N -0.420 119.766 120.200 -0.024 0.000 2.204 198 E HA -0.105 4.132 4.350 -0.189 0.000 0.195 198 E C 2.040 178.606 176.600 -0.056 0.000 0.990 198 E CA 0.844 57.227 56.400 -0.030 0.000 0.821 198 E CB -0.215 29.481 29.700 -0.007 0.000 0.750 198 E HN 0.649 nan 8.360 nan 0.000 0.477 199 A N 1.065 123.831 122.820 -0.089 0.000 2.123 199 A HA 0.250 4.457 4.320 -0.189 0.000 0.214 199 A C 1.247 178.742 177.584 -0.149 0.000 1.152 199 A CA 0.485 52.456 52.037 -0.109 0.000 0.728 199 A CB -0.013 18.924 19.000 -0.104 0.000 0.814 199 A HN 0.218 nan 8.150 nan 0.000 0.464 200 A N -0.625 122.084 122.820 -0.185 0.000 2.386 200 A HA 0.496 4.702 4.320 -0.189 0.000 0.248 200 A C 0.444 177.970 177.584 -0.096 0.000 1.082 200 A CA 0.279 52.213 52.037 -0.172 0.000 0.789 200 A CB -0.369 18.520 19.000 -0.186 0.000 1.025 200 A HN 1.433 nan 8.150 nan 0.000 0.490 201 c N -0.130 118.427 118.600 -0.072 0.000 3.323 201 c HA 0.851 5.308 4.570 -0.189 0.000 0.324 201 c C -0.020 174.052 174.090 -0.031 0.000 1.428 201 c CA -0.026 56.276 56.329 -0.046 0.000 1.368 201 c CB 0.740 43.228 42.510 -0.037 0.000 1.731 201 c HN 1.078 nan 8.230 nan 0.000 0.455 202 D N 0.158 120.543 120.400 -0.024 0.000 3.955 202 D HA -0.206 4.320 4.640 -0.189 0.000 0.142 202 D C -0.229 176.052 176.300 -0.033 0.000 0.877 202 D CA 1.615 55.606 54.000 -0.015 0.000 1.100 202 D CB -1.418 39.386 40.800 0.007 0.000 0.533 202 D HN 0.934 nan 8.370 nan 0.000 0.546 203 V N 1.194 121.089 119.914 -0.031 0.000 2.407 203 V HA 0.498 4.505 4.120 -0.189 0.000 0.278 203 V C 0.320 176.327 176.094 -0.145 0.000 1.037 203 V CA -0.535 61.702 62.300 -0.106 0.000 0.900 203 V CB 1.608 33.374 31.823 -0.096 0.000 0.983 203 V HN 0.314 nan 8.190 nan 0.000 0.459 204 V N 4.989 124.767 119.914 -0.226 0.000 2.448 204 V HA 0.458 4.465 4.120 -0.189 0.000 0.295 204 V C -0.563 175.334 176.094 -0.328 0.000 1.025 204 V CA -0.726 61.481 62.300 -0.156 0.000 0.859 204 V CB 1.734 33.505 31.823 -0.086 0.000 0.988 204 V HN 0.929 nan 8.190 nan 0.000 0.431 205 H N 2.101 121.053 119.070 -0.198 0.000 2.502 205 H HA 0.745 5.184 4.556 -0.195 0.000 0.338 205 H C -0.463 174.629 175.328 -0.392 0.000 1.155 205 H CA -0.434 55.348 56.048 -0.443 0.000 1.237 205 H CB 1.963 31.252 29.762 -0.789 0.000 1.534 205 H HN 0.444 nan 8.280 nan 0.000 0.523 206 V N 3.826 123.503 119.914 -0.394 0.000 2.638 206 V HA 0.318 4.325 4.120 -0.189 0.000 0.306 206 V C -0.902 174.975 176.094 -0.362 0.000 1.052 206 V CA -0.711 61.364 62.300 -0.375 0.000 0.885 206 V CB 1.518 33.015 31.823 -0.544 0.000 0.999 206 V HN 0.749 nan 8.190 nan 0.000 0.424 207 M N 6.961 126.428 119.600 -0.223 0.000 2.157 207 M HA 0.573 4.940 4.480 -0.189 0.000 0.354 207 M C -1.348 174.910 176.300 -0.069 0.000 1.170 207 M CA -0.384 54.867 55.300 -0.083 0.000 1.060 207 M CB 1.075 33.686 32.600 0.018 0.000 1.615 207 M HN 0.539 nan 8.290 nan 0.000 0.460 208 L N 2.553 123.746 121.223 -0.050 0.000 2.346 208 L HA 0.432 4.659 4.340 -0.189 0.000 0.274 208 L C -0.299 176.566 176.870 -0.009 0.000 1.007 208 L CA -1.043 53.780 54.840 -0.028 0.000 0.818 208 L CB 1.658 43.710 42.059 -0.011 0.000 1.284 208 L HN 0.509 nan 8.230 nan 0.000 0.424 209 D N 1.596 121.998 120.400 0.004 0.000 2.359 209 D HA 0.107 4.634 4.640 -0.189 0.000 0.250 209 D C 1.096 177.376 176.300 -0.034 0.000 1.264 209 D CA -0.008 53.987 54.000 -0.009 0.000 0.911 209 D CB 1.598 42.403 40.800 0.008 0.000 1.056 209 D HN 0.670 nan 8.370 nan 0.000 0.499 210 G N 2.337 111.090 108.800 -0.077 0.000 2.776 210 G HA2 -0.139 3.708 3.960 -0.189 0.000 0.209 210 G HA3 -0.139 3.708 3.960 -0.189 0.000 0.209 210 G C 1.321 176.145 174.900 -0.127 0.000 1.145 210 G CA 0.005 45.019 45.100 -0.143 0.000 0.791 210 G HN 0.460 nan 8.290 nan 0.000 0.530 211 S N 0.007 115.663 115.700 -0.074 0.000 2.527 211 S HA 0.067 4.424 4.470 -0.189 0.000 0.222 211 S C 2.254 176.836 174.600 -0.030 0.000 0.985 211 S CA 0.021 58.194 58.200 -0.045 0.000 0.921 211 S CB 0.027 63.214 63.200 -0.023 0.000 0.772 211 S HN 0.135 nan 8.310 nan 0.000 0.529 212 R N 1.558 122.041 120.500 -0.027 0.000 2.276 212 R HA 0.065 4.292 4.340 -0.189 0.000 0.203 212 R C 1.725 178.016 176.300 -0.016 0.000 1.017 212 R CA 0.816 56.906 56.100 -0.017 0.000 1.010 212 R CB -0.786 29.506 30.300 -0.012 0.000 0.900 212 R HN 0.597 nan 8.270 nan 0.000 0.469 213 S N -1.179 114.511 115.700 -0.016 0.000 1.620 213 S HA -0.231 4.126 4.470 -0.189 0.000 0.239 213 S C 0.002 174.597 174.600 -0.009 0.000 0.823 213 S CA 1.354 59.547 58.200 -0.011 0.000 1.359 213 S CB -1.131 62.062 63.200 -0.011 0.000 1.678 213 S HN 0.392 nan 8.310 nan 0.000 0.521 214 K N 1.445 121.836 120.400 -0.015 0.000 2.419 214 K HA 0.570 4.777 4.320 -0.189 0.000 0.244 214 K C 0.892 177.495 176.600 0.006 0.000 1.045 214 K CA 0.082 56.361 56.287 -0.014 0.000 1.004 214 K CB 0.762 33.230 32.500 -0.053 0.000 1.376 214 K HN 0.489 nan 8.250 nan 0.000 0.460 215 I N 1.152 121.746 120.570 0.040 0.000 2.202 215 I HA -0.160 3.896 4.170 -0.189 0.000 0.242 215 I C 0.877 177.085 176.117 0.152 0.000 1.091 215 I CA 1.151 62.488 61.300 0.062 0.000 1.368 215 I CB 0.032 38.061 38.000 0.048 0.000 1.058 215 I HN 0.363 nan 8.210 nan 0.000 0.410 216 F N 2.271 122.240 119.950 0.032 0.000 2.410 216 F HA 0.384 4.791 4.527 -0.199 0.000 0.349 216 F C -0.466 175.361 175.800 0.045 0.000 1.117 216 F CA -1.248 56.797 58.000 0.074 0.000 1.104 216 F CB 0.500 39.543 39.000 0.073 0.000 1.122 216 F HN -0.131 nan 8.300 nan 0.000 0.483 217 D N 5.923 125.992 120.400 -0.552 0.000 2.549 217 D HA 0.161 4.688 4.640 -0.189 0.000 0.251 217 D C 0.587 176.436 176.300 -0.753 0.000 1.153 217 D CA -0.466 53.218 54.000 -0.527 0.000 0.861 217 D CB 1.483 42.144 40.800 -0.231 0.000 1.207 217 D HN 0.738 nan 8.370 nan 0.000 0.543 218 K N 2.427 122.392 120.400 -0.725 0.000 2.280 218 K HA -0.111 4.096 4.320 -0.189 0.000 0.202 218 K C 0.057 176.499 176.600 -0.265 0.000 1.047 218 K CA 0.943 56.913 56.287 -0.529 0.000 0.942 218 K CB 0.256 32.587 32.500 -0.281 0.000 0.739 218 K HN 0.159 nan 8.250 nan 0.000 0.457 219 D N 1.667 121.935 120.400 -0.220 0.000 2.349 219 D HA -0.027 4.500 4.640 -0.189 0.000 0.215 219 D C 0.638 176.831 176.300 -0.179 0.000 1.016 219 D CA 0.455 54.367 54.000 -0.147 0.000 0.870 219 D CB 0.290 41.024 40.800 -0.109 0.000 0.917 219 D HN 0.396 nan 8.370 nan 0.000 0.524 220 S N -1.031 114.556 115.700 -0.189 0.000 2.624 220 S HA 0.135 4.492 4.470 -0.189 0.000 0.263 220 S C 1.483 175.988 174.600 -0.157 0.000 1.287 220 S CA -0.390 57.708 58.200 -0.171 0.000 0.990 220 S CB 1.424 64.563 63.200 -0.103 0.000 0.950 220 S HN -0.088 nan 8.310 nan 0.000 0.561 221 T N 0.739 115.186 114.554 -0.177 0.000 2.788 221 T HA -0.068 4.169 4.350 -0.189 0.000 0.268 221 T C 1.231 175.904 174.700 -0.045 0.000 1.044 221 T CA 1.583 63.599 62.100 -0.141 0.000 1.139 221 T CB -0.632 68.121 68.868 -0.192 0.000 0.867 221 T HN 0.573 nan 8.240 nan 0.000 0.454 222 F N 2.087 121.940 119.950 -0.162 0.000 2.069 222 F HA -0.014 4.386 4.527 -0.210 0.000 0.298 222 F C 2.403 178.222 175.800 0.031 0.000 1.113 222 F CA 1.481 59.438 58.000 -0.071 0.000 1.214 222 F CB -0.904 38.067 39.000 -0.048 0.000 0.978 222 F HN 0.174 nan 8.300 nan 0.000 0.474 223 G N -1.511 107.210 108.800 -0.131 0.000 2.484 223 G HA2 -0.158 3.688 3.960 -0.189 0.000 0.218 223 G HA3 -0.158 3.688 3.960 -0.189 0.000 0.218 223 G C 1.567 176.416 174.900 -0.085 0.000 1.130 223 G CA 0.982 45.974 45.100 -0.181 0.000 0.784 223 G HN 0.534 nan 8.290 nan 0.000 0.543 224 S N -1.162 114.503 115.700 -0.058 0.000 2.497 224 S HA 0.177 4.534 4.470 -0.189 0.000 0.221 224 S C 1.885 176.537 174.600 0.087 0.000 1.037 224 S CA 0.885 59.112 58.200 0.044 0.000 0.920 224 S CB 0.450 63.645 63.200 -0.009 0.000 0.800 224 S HN 0.406 nan 8.310 nan 0.000 0.505 225 V N 0.869 120.785 119.914 0.004 0.000 2.950 225 V HA 0.319 4.326 4.120 -0.189 0.000 0.231 225 V C 1.883 177.957 176.094 -0.033 0.000 1.205 225 V CA 0.792 63.103 62.300 0.018 0.000 1.239 225 V CB -0.315 31.520 31.823 0.020 0.000 1.050 225 V HN 0.352 nan 8.190 nan 0.000 0.498 226 E N 0.303 120.450 120.200 -0.089 0.000 2.110 226 E HA -0.153 4.084 4.350 -0.189 0.000 0.193 226 E C 2.159 178.627 176.600 -0.220 0.000 0.988 226 E CA 1.589 57.946 56.400 -0.071 0.000 0.804 226 E CB -0.104 29.642 29.700 0.077 0.000 0.745 226 E HN 0.498 nan 8.360 nan 0.000 0.458 227 V N 0.546 120.154 119.914 -0.510 0.000 2.667 227 V HA -0.188 3.819 4.120 -0.189 0.000 0.252 227 V C 1.029 176.819 176.094 -0.506 0.000 1.065 227 V CA 1.765 63.691 62.300 -0.623 0.000 1.083 227 V CB -0.319 30.927 31.823 -0.960 0.000 0.692 227 V HN 0.282 nan 8.190 nan 0.000 0.468 228 H N -0.602 118.385 119.070 -0.138 0.000 2.539 228 H HA 0.255 4.698 4.556 -0.188 0.000 0.269 228 H C 1.365 176.657 175.328 -0.059 0.000 0.980 228 H CA 0.394 56.392 56.048 -0.084 0.000 1.152 228 H CB 0.241 29.964 29.762 -0.065 0.000 1.407 228 H HN 0.379 nan 8.280 nan 0.000 0.564 229 N N 0.309 119.001 118.700 -0.014 0.000 2.177 229 N HA 0.081 4.707 4.740 -0.189 0.000 0.218 229 N C -0.506 174.988 175.510 -0.026 0.000 1.182 229 N CA 0.046 53.094 53.050 -0.004 0.000 0.882 229 N CB 1.293 39.787 38.487 0.012 0.000 1.052 229 N HN 0.232 nan 8.380 nan 0.000 0.519 230 L N 2.306 123.498 121.223 -0.053 0.000 2.462 230 L HA 0.070 4.297 4.340 -0.189 0.000 0.272 230 L C 0.528 177.375 176.870 -0.037 0.000 1.166 230 L CA 0.051 54.862 54.840 -0.048 0.000 0.880 230 L CB 0.414 42.438 42.059 -0.058 0.000 1.142 230 L HN -0.148 nan 8.230 nan 0.000 0.473 231 Q N 5.014 124.793 119.800 -0.034 0.000 2.288 231 Q HA 0.152 4.379 4.340 -0.189 0.000 0.258 231 Q C -1.654 174.332 176.000 -0.024 0.000 0.957 231 Q CA -1.780 54.008 55.803 -0.025 0.000 0.919 231 Q CB 1.175 29.898 28.738 -0.025 0.000 1.185 231 Q HN 0.348 nan 8.270 nan 0.000 0.408 232 P HA -0.146 nan 4.420 nan 0.000 0.220 232 P C 0.387 177.678 177.300 -0.015 0.000 1.148 232 P CA 1.097 64.187 63.100 -0.016 0.000 0.803 232 P CB 0.493 32.186 31.700 -0.012 0.000 0.782 233 E N -0.620 119.571 120.200 -0.014 0.000 2.268 233 E HA -0.129 4.108 4.350 -0.189 0.000 0.195 233 E C 1.596 178.187 176.600 -0.015 0.000 0.995 233 E CA 1.154 57.546 56.400 -0.013 0.000 0.836 233 E CB -0.292 29.401 29.700 -0.012 0.000 0.763 233 E HN 0.250 nan 8.360 nan 0.000 0.491 234 K N -0.734 119.654 120.400 -0.020 0.000 2.387 234 K HA 0.191 4.398 4.320 -0.189 0.000 0.197 234 K C -0.300 176.284 176.600 -0.026 0.000 1.127 234 K CA 0.029 56.303 56.287 -0.023 0.000 0.950 234 K CB 1.226 33.708 32.500 -0.029 0.000 1.017 234 K HN -0.152 nan 8.250 nan 0.000 0.519 235 V N 2.703 122.600 119.914 -0.029 0.000 2.406 235 V HA 0.060 4.066 4.120 -0.189 0.000 0.272 235 V C 0.849 176.925 176.094 -0.029 0.000 1.043 235 V CA -0.167 62.112 62.300 -0.034 0.000 0.915 235 V CB 1.357 33.157 31.823 -0.039 0.000 0.988 235 V HN 0.196 nan 8.190 nan 0.000 0.466 236 Q N 4.471 124.252 119.800 -0.031 0.000 2.165 236 Q HA 0.072 4.299 4.340 -0.189 0.000 0.197 236 Q C 0.500 176.481 176.000 -0.030 0.000 0.952 236 Q CA 1.303 57.091 55.803 -0.025 0.000 0.848 236 Q CB 0.506 29.232 28.738 -0.021 0.000 0.931 236 Q HN 0.732 nan 8.270 nan 0.000 0.470 237 T N 0.320 114.843 114.554 -0.053 0.000 2.932 237 T HA 0.495 4.731 4.350 -0.189 0.000 0.318 237 T C -1.926 172.710 174.700 -0.107 0.000 1.265 237 T CA -0.662 61.395 62.100 -0.072 0.000 1.036 237 T CB 1.489 70.297 68.868 -0.100 0.000 1.209 237 T HN 0.239 nan 8.240 nan 0.000 0.484 238 L N 2.491 123.668 121.223 -0.078 0.000 2.313 238 L HA 0.743 4.969 4.340 -0.189 0.000 0.283 238 L C -0.343 176.380 176.870 -0.245 0.000 1.013 238 L CA -0.299 54.477 54.840 -0.107 0.000 0.816 238 L CB 1.357 43.451 42.059 0.058 0.000 1.236 238 L HN 0.744 nan 8.230 nan 0.000 0.419 239 E N 4.401 124.367 120.200 -0.390 0.000 2.165 239 E HA 0.717 4.953 4.350 -0.189 0.000 0.266 239 E C -1.320 175.048 176.600 -0.386 0.000 0.889 239 E CA -0.852 55.283 56.400 -0.441 0.000 0.756 239 E CB 1.597 31.077 29.700 -0.368 0.000 1.131 239 E HN 0.853 nan 8.360 nan 0.000 0.411 240 A N 4.597 127.223 122.820 -0.324 0.000 2.309 240 A HA 0.439 4.646 4.320 -0.189 0.000 0.298 240 A C -1.314 176.288 177.584 0.031 0.000 1.165 240 A CA -0.589 51.356 52.037 -0.153 0.000 0.821 240 A CB 0.394 19.425 19.000 0.051 0.000 1.102 240 A HN 0.611 nan 8.150 nan 0.000 0.500 241 W N 2.562 123.774 121.300 -0.148 0.000 2.329 241 W HA 0.486 5.040 4.660 -0.178 0.000 0.312 241 W C -0.809 175.600 176.519 -0.183 0.000 1.054 241 W CA -1.133 56.088 57.345 -0.208 0.000 1.245 241 W CB 1.091 30.364 29.460 -0.311 0.000 1.255 241 W HN 0.341 nan 8.180 nan 0.000 0.436 242 V N 6.460 126.403 119.914 0.049 0.000 2.385 242 V HA 0.246 4.253 4.120 -0.189 0.000 0.269 242 V C 0.339 176.417 176.094 -0.027 0.000 1.043 242 V CA -0.689 61.607 62.300 -0.007 0.000 0.906 242 V CB 0.773 32.581 31.823 -0.025 0.000 0.995 242 V HN 0.140 nan 8.190 nan 0.000 0.467 243 I N 4.699 125.246 120.570 -0.040 0.000 2.325 243 I HA 0.331 4.388 4.170 -0.189 0.000 0.291 243 I C 0.337 176.448 176.117 -0.011 0.000 1.019 243 I CA -0.402 60.880 61.300 -0.029 0.000 1.302 243 I CB 0.497 38.472 38.000 -0.041 0.000 1.401 243 I HN 0.583 nan 8.210 nan 0.000 0.485 244 H N 3.564 122.570 119.070 -0.106 0.000 2.562 244 H HA 0.409 4.852 4.556 -0.189 0.000 0.352 244 H C 1.098 176.418 175.328 -0.012 0.000 1.125 244 H CA 0.495 56.513 56.048 -0.049 0.000 1.379 244 H CB 1.041 30.790 29.762 -0.023 0.000 1.464 244 H HN 0.769 nan 8.280 nan 0.000 0.563 245 G N 1.703 110.553 108.800 0.084 0.000 2.961 245 G HA2 0.168 4.015 3.960 -0.189 0.000 0.150 245 G HA3 0.168 4.015 3.960 -0.189 0.000 0.150 245 G C 1.063 176.009 174.900 0.077 0.000 1.864 245 G CA 0.217 45.352 45.100 0.057 0.000 0.992 245 G HN 0.713 nan 8.290 nan 0.000 0.458 246 G N -1.385 107.452 108.800 0.062 0.000 3.086 246 G HA2 0.371 4.218 3.960 -0.189 0.000 0.159 246 G HA3 0.371 4.218 3.960 -0.189 0.000 0.159 246 G C 1.765 176.708 174.900 0.072 0.000 1.654 246 G CA 1.906 47.041 45.100 0.058 0.000 1.078 246 G HN 0.744 nan 8.290 nan 0.000 0.558 247 R N -0.580 119.952 120.500 0.053 0.000 2.132 247 R HA 0.095 4.322 4.340 -0.189 0.000 0.233 247 R C 1.875 178.209 176.300 0.056 0.000 1.125 247 R CA 3.243 59.369 56.100 0.045 0.000 0.914 247 R CB -2.098 nan 30.300 nan 0.000 0.845 247 R HN 1.629 nan 8.270 nan 0.000 0.431 248 E N -0.969 119.271 120.200 0.066 0.000 3.125 248 E HA 0.048 4.285 4.350 -0.189 0.000 0.311 248 E C 1.205 177.840 176.600 0.058 0.000 1.001 248 E CA 1.350 57.792 56.400 0.071 0.000 1.028 248 E CB -1.127 nan 29.700 nan 0.000 1.119 248 E HN 1.045 nan 8.360 nan 0.000 0.471 249 D N -0.236 120.183 120.400 0.032 0.000 2.271 249 D HA 0.354 4.881 4.640 -0.189 0.000 0.206 249 D C 0.822 177.122 176.300 -0.001 0.000 0.967 249 D CA 1.276 55.263 54.000 -0.022 0.000 0.867 249 D CB 0.109 nan 40.800 nan 0.000 0.960 249 D HN 1.420 nan 8.370 nan 0.000 0.509 250 S N -0.702 115.053 115.700 0.092 0.000 3.152 250 S HA -0.109 4.247 4.470 -0.189 0.000 0.857 250 S C -0.061 174.694 174.600 0.258 0.000 1.044 250 S CA 0.088 58.421 58.200 0.221 0.000 1.231 250 S CB -0.287 63.167 63.200 0.423 0.000 0.871 250 S HN 0.787 nan 8.310 nan 0.000 0.252 251 R N 1.539 122.175 120.500 0.226 0.000 2.758 251 R HA 0.032 4.259 4.340 -0.189 0.000 0.263 251 R C 0.238 176.728 176.300 0.317 0.000 1.010 251 R CA 0.063 56.283 56.100 0.199 0.000 1.114 251 R CB 0.259 30.630 30.300 0.119 0.000 0.985 251 R HN 0.581 nan 8.270 nan 0.000 0.439 252 D N 2.623 123.162 120.400 0.230 0.000 2.374 252 D HA 0.016 4.542 4.640 -0.189 0.000 0.240 252 D C 0.463 176.848 176.300 0.142 0.000 1.229 252 D CA 0.068 54.205 54.000 0.229 0.000 0.895 252 D CB 0.471 41.372 40.800 0.168 0.000 1.046 252 D HN 0.429 nan 8.370 nan 0.000 0.498 253 L N 2.726 124.019 121.223 0.116 0.000 2.552 253 L HA -0.009 4.218 4.340 -0.189 0.000 0.227 253 L C 2.060 178.956 176.870 0.043 0.000 1.146 253 L CA -0.024 54.830 54.840 0.022 0.000 0.858 253 L CB -0.028 41.954 42.059 -0.128 0.000 0.969 253 L HN 0.506 nan 8.230 nan 0.000 0.451 254 c N -0.143 118.497 118.600 0.067 0.000 2.449 254 c HA -0.078 4.379 4.570 -0.189 0.000 0.283 254 c C 2.307 176.456 174.090 0.098 0.000 1.453 254 c CA 0.379 56.764 56.329 0.094 0.000 1.779 254 c CB -0.722 41.839 42.510 0.085 0.000 1.779 254 c HN 0.519 nan 8.230 nan 0.000 0.546 255 Q N 0.394 120.241 119.800 0.078 0.000 2.280 255 Q HA 0.113 4.340 4.340 -0.189 0.000 0.201 255 Q C 0.029 176.059 176.000 0.050 0.000 0.890 255 Q CA 0.162 56.003 55.803 0.065 0.000 0.947 255 Q CB -0.158 28.616 28.738 0.061 0.000 1.081 255 Q HN 0.709 nan 8.270 nan 0.000 0.502 256 D N 1.265 121.694 120.400 0.048 0.000 2.488 256 D HA -0.041 4.486 4.640 -0.189 0.000 0.238 256 D C -1.504 174.818 176.300 0.037 0.000 1.138 256 D CA -1.191 52.832 54.000 0.038 0.000 0.873 256 D CB 1.263 42.084 40.800 0.035 0.000 1.183 256 D HN -0.122 nan 8.370 nan 0.000 0.458 257 P HA -0.214 nan 4.420 nan 0.000 0.216 257 P C 1.200 178.525 177.300 0.043 0.000 1.154 257 P CA 1.936 65.053 63.100 0.029 0.000 0.865 257 P CB -0.121 31.595 31.700 0.027 0.000 0.789 258 T N -3.639 110.958 114.554 0.072 0.000 2.915 258 T HA -0.087 4.150 4.350 -0.189 0.000 0.269 258 T C 1.735 176.514 174.700 0.132 0.000 1.071 258 T CA 0.822 63.011 62.100 0.148 0.000 1.132 258 T CB -0.913 68.062 68.868 0.179 0.000 0.878 258 T HN -0.105 nan 8.240 nan 0.000 0.479 259 I N 1.512 122.116 120.570 0.056 0.000 2.353 259 I HA -0.017 4.040 4.170 -0.189 0.000 0.248 259 I C 2.448 178.451 176.117 -0.190 0.000 1.119 259 I CA 1.095 62.377 61.300 -0.029 0.000 1.417 259 I CB -0.817 37.229 38.000 0.077 0.000 1.078 259 I HN 0.272 nan 8.210 nan 0.000 0.421 260 K N 0.641 120.984 120.400 -0.096 0.000 2.211 260 K HA -0.166 4.041 4.320 -0.189 0.000 0.203 260 K C 1.857 178.358 176.600 -0.166 0.000 1.050 260 K CA 0.758 56.971 56.287 -0.124 0.000 0.945 260 K CB -0.184 32.292 32.500 -0.040 0.000 0.732 260 K HN 0.458 nan 8.250 nan 0.000 0.451 261 E N 1.497 121.633 120.200 -0.107 0.000 2.028 261 E HA -0.122 4.114 4.350 -0.189 0.000 0.190 261 E C 2.084 178.548 176.600 -0.226 0.000 0.984 261 E CA 0.422 56.779 56.400 -0.073 0.000 0.800 261 E CB -0.005 29.743 29.700 0.081 0.000 0.758 261 E HN 0.155 nan 8.360 nan 0.000 0.448 262 L N 1.312 122.277 121.223 -0.430 0.000 2.021 262 L HA -0.272 3.955 4.340 -0.189 0.000 0.215 262 L C 2.598 179.018 176.870 -0.750 0.000 1.074 262 L CA 2.237 56.553 54.840 -0.872 0.000 0.760 262 L CB -0.527 40.886 42.059 -1.077 0.000 0.889 262 L HN 0.340 nan 8.230 nan 0.000 0.433 263 E N -0.250 119.405 120.200 -0.908 0.000 2.033 263 E HA -0.299 3.938 4.350 -0.189 0.000 0.199 263 E C 2.161 178.539 176.600 -0.371 0.000 1.011 263 E CA 2.291 58.182 56.400 -0.849 0.000 0.815 263 E CB -0.089 29.203 29.700 -0.679 0.000 0.755 263 E HN 0.677 nan 8.360 nan 0.000 0.451 264 S N 0.108 115.653 115.700 -0.258 0.000 2.406 264 S HA -0.105 4.251 4.470 -0.189 0.000 0.228 264 S C 2.132 176.655 174.600 -0.129 0.000 1.020 264 S CA 0.891 59.005 58.200 -0.143 0.000 0.965 264 S CB -0.486 62.658 63.200 -0.094 0.000 0.798 264 S HN 0.346 nan 8.310 nan 0.000 0.488 265 I N 2.367 122.839 120.570 -0.163 0.000 2.163 265 I HA -0.182 3.875 4.170 -0.189 0.000 0.243 265 I C 2.583 178.623 176.117 -0.128 0.000 1.085 265 I CA 1.968 63.197 61.300 -0.118 0.000 1.347 265 I CB -0.486 37.437 38.000 -0.129 0.000 1.044 265 I HN 0.464 nan 8.210 nan 0.000 0.408 266 I N -2.009 118.445 120.570 -0.194 0.000 2.676 266 I HA -0.114 3.942 4.170 -0.189 0.000 0.259 266 I C 2.391 178.464 176.117 -0.073 0.000 1.194 266 I CA 1.035 62.252 61.300 -0.137 0.000 1.473 266 I CB -0.365 37.555 38.000 -0.132 0.000 1.096 266 I HN -0.034 nan 8.210 nan 0.000 0.443 267 S N 1.330 116.986 115.700 -0.073 0.000 2.383 267 S HA -0.179 4.178 4.470 -0.189 0.000 0.229 267 S C 1.965 176.549 174.600 -0.028 0.000 1.030 267 S CA 1.375 59.552 58.200 -0.037 0.000 1.002 267 S CB -0.431 62.748 63.200 -0.036 0.000 0.829 267 S HN 0.477 nan 8.310 nan 0.000 0.467 268 K N 1.223 121.605 120.400 -0.030 0.000 2.152 268 K HA -0.031 4.176 4.320 -0.189 0.000 0.206 268 K C 1.685 178.278 176.600 -0.013 0.000 1.048 268 K CA 0.886 57.163 56.287 -0.016 0.000 0.933 268 K CB -0.093 32.402 32.500 -0.009 0.000 0.721 268 K HN 0.246 nan 8.250 nan 0.000 0.447 269 R N 0.708 121.196 120.500 -0.019 0.000 2.328 269 R HA 0.022 4.249 4.340 -0.189 0.000 0.206 269 R C 0.288 176.578 176.300 -0.016 0.000 0.990 269 R CA -0.038 56.052 56.100 -0.016 0.000 1.085 269 R CB -0.289 29.995 30.300 -0.027 0.000 0.998 269 R HN 0.261 nan 8.270 nan 0.000 0.484 270 N N 0.854 119.546 118.700 -0.014 0.000 2.725 270 N HA -0.206 4.421 4.740 -0.189 0.000 0.249 270 N C -0.970 174.535 175.510 -0.009 0.000 1.103 270 N CA 0.843 53.887 53.050 -0.010 0.000 0.707 270 N CB -0.720 37.763 38.487 -0.008 0.000 1.043 270 N HN 0.269 nan 8.380 nan 0.000 0.553 271 I N 1.412 121.976 120.570 -0.009 0.000 2.377 271 I HA 0.163 4.220 4.170 -0.189 0.000 0.293 271 I C 0.900 177.030 176.117 0.020 0.000 0.987 271 I CA -0.579 60.719 61.300 -0.003 0.000 1.185 271 I CB 1.673 39.666 38.000 -0.011 0.000 1.341 271 I HN -0.026 nan 8.210 nan 0.000 0.455 272 Q N 3.859 123.671 119.800 0.021 0.000 2.417 272 Q HA 0.324 4.551 4.340 -0.189 0.000 0.241 272 Q C -1.173 174.888 176.000 0.101 0.000 1.008 272 Q CA 0.029 55.859 55.803 0.046 0.000 0.901 272 Q CB 1.300 30.047 28.738 0.014 0.000 1.259 272 Q HN 0.446 nan 8.270 nan 0.000 0.489 273 F N 0.543 120.462 119.950 -0.052 0.000 2.540 273 F HA 0.497 4.907 4.527 -0.194 0.000 0.317 273 F C -0.711 175.065 175.800 -0.040 0.000 1.104 273 F CA -0.434 57.530 58.000 -0.059 0.000 0.913 273 F CB 1.867 40.827 39.000 -0.067 0.000 1.170 273 F HN 0.432 nan 8.300 nan 0.000 0.450 274 S N 5.257 120.410 115.700 -0.912 0.000 2.570 274 S HA 0.816 5.173 4.470 -0.189 0.000 0.286 274 S C -1.608 172.429 174.600 -0.938 0.000 1.099 274 S CA -0.457 57.355 58.200 -0.648 0.000 0.913 274 S CB 1.411 64.426 63.200 -0.309 0.000 1.085 274 S HN 1.033 nan 8.310 nan 0.000 0.480 275 c N 3.298 121.634 118.600 -0.440 0.000 2.880 275 c HA 0.793 5.250 4.570 -0.189 0.000 0.320 275 c C -1.608 172.444 174.090 -0.063 0.000 1.176 275 c CA -0.430 55.745 56.329 -0.257 0.000 1.390 275 c CB 1.032 43.495 42.510 -0.078 0.000 1.846 275 c HN 1.056 nan 8.230 nan 0.000 0.478 276 K N 3.711 124.111 120.400 0.001 0.000 2.507 276 K HA 0.401 4.607 4.320 -0.189 0.000 0.251 276 K C -0.864 175.679 176.600 -0.095 0.000 0.943 276 K CA -0.416 55.851 56.287 -0.034 0.000 0.794 276 K CB 1.268 33.751 32.500 -0.028 0.000 1.188 276 K HN 0.774 nan 8.250 nan 0.000 0.428 277 N N 3.563 122.152 118.700 -0.186 0.000 2.497 277 N HA 0.188 4.814 4.740 -0.189 0.000 0.271 277 N C -0.444 174.782 175.510 -0.474 0.000 1.142 277 N CA 0.209 53.037 53.050 -0.370 0.000 0.965 277 N CB 0.883 38.832 38.487 -0.896 0.000 1.077 277 N HN 0.425 nan 8.380 nan 0.000 0.462 278 I N 3.624 123.967 120.570 -0.378 0.000 2.310 278 I HA 0.077 4.133 4.170 -0.189 0.000 0.287 278 I C 0.479 176.390 176.117 -0.342 0.000 1.073 278 I CA -0.473 60.585 61.300 -0.403 0.000 1.216 278 I CB 0.280 37.966 38.000 -0.524 0.000 1.415 278 I HN 0.492 nan 8.210 nan 0.000 0.480 279 Y N 4.532 124.651 120.300 -0.302 0.000 2.263 279 Y HA -0.049 4.390 4.550 -0.185 0.000 0.292 279 Y C 1.918 177.726 175.900 -0.154 0.000 1.130 279 Y CA 0.804 58.657 58.100 -0.411 0.000 1.179 279 Y CB 0.132 38.378 38.460 -0.357 0.000 0.998 279 Y HN 0.578 nan 8.280 nan 0.000 0.532 280 R N 0.499 121.031 120.500 0.053 0.000 2.513 280 R HA 0.344 4.571 4.340 -0.189 0.000 0.283 280 R C -2.521 173.820 176.300 0.068 0.000 1.535 280 R CA -1.633 54.503 56.100 0.061 0.000 1.315 280 R CB -0.742 nan 30.300 nan 0.000 1.163 280 R HN -0.021 nan 8.270 nan 0.000 0.573 281 P HA -0.214 nan 4.420 nan 0.000 0.216 281 P C 0.491 177.880 177.300 0.147 0.000 1.150 281 P CA 1.862 65.018 63.100 0.093 0.000 0.837 281 P CB 0.318 32.053 31.700 0.058 0.000 0.786 282 D N 0.044 120.500 120.400 0.092 0.000 2.224 282 D HA -0.158 4.369 4.640 -0.189 0.000 0.205 282 D C 1.848 178.186 176.300 0.063 0.000 0.965 282 D CA 0.972 55.017 54.000 0.074 0.000 0.852 282 D CB -0.820 40.008 40.800 0.047 0.000 0.947 282 D HN 0.212 nan 8.370 nan 0.000 0.494 283 K N -0.510 119.931 120.400 0.068 0.000 2.155 283 K HA -0.120 4.087 4.320 -0.189 0.000 0.203 283 K C 1.827 178.468 176.600 0.067 0.000 1.052 283 K CA 0.444 56.760 56.287 0.049 0.000 0.948 283 K CB -0.419 32.105 32.500 0.040 0.000 0.728 283 K HN 0.107 nan 8.250 nan 0.000 0.448 284 F N 2.088 122.009 119.950 -0.049 0.000 2.043 284 F HA -0.250 4.160 4.527 -0.194 0.000 0.297 284 F C 1.747 177.531 175.800 -0.028 0.000 1.121 284 F CA 1.679 59.631 58.000 -0.079 0.000 1.199 284 F CB -0.546 38.373 39.000 -0.134 0.000 0.968 284 F HN -0.015 nan 8.300 nan 0.000 0.478 285 L N -0.160 121.027 121.223 -0.060 0.000 2.042 285 L HA -0.273 3.954 4.340 -0.189 0.000 0.210 285 L C 2.592 179.376 176.870 -0.144 0.000 1.076 285 L CA 1.826 56.582 54.840 -0.141 0.000 0.749 285 L CB -0.733 41.346 42.059 0.033 0.000 0.893 285 L HN 0.293 nan 8.230 nan 0.000 0.432 286 Q N -0.483 119.273 119.800 -0.073 0.000 2.112 286 Q HA -0.245 3.981 4.340 -0.189 0.000 0.206 286 Q C 2.276 178.217 176.000 -0.099 0.000 0.987 286 Q CA 2.335 58.098 55.803 -0.066 0.000 0.858 286 Q CB -0.641 28.079 28.738 -0.030 0.000 0.905 286 Q HN 0.529 nan 8.270 nan 0.000 0.420 287 C N -1.453 117.770 119.300 -0.129 0.000 2.450 287 C HA 0.005 4.352 4.460 -0.189 0.000 0.279 287 C C 2.594 177.479 174.990 -0.175 0.000 1.335 287 C CA 0.537 59.478 59.018 -0.129 0.000 1.749 287 C CB -0.831 26.845 27.740 -0.107 0.000 1.963 287 C HN 0.378 nan 8.230 nan 0.000 0.501 288 V N 1.842 121.582 119.914 -0.290 0.000 2.343 288 V HA -0.233 3.774 4.120 -0.189 0.000 0.247 288 V C 2.370 178.365 176.094 -0.165 0.000 1.051 288 V CA 1.937 64.080 62.300 -0.262 0.000 1.036 288 V CB -0.591 31.020 31.823 -0.353 0.000 0.654 288 V HN 0.624 nan 8.190 nan 0.000 0.451 289 K N 0.926 121.242 120.400 -0.141 0.000 2.296 289 K HA 0.026 4.233 4.320 -0.189 0.000 0.200 289 K C 1.109 177.661 176.600 -0.079 0.000 1.048 289 K CA 1.242 57.468 56.287 -0.102 0.000 0.966 289 K CB -0.458 31.994 32.500 -0.080 0.000 0.754 289 K HN 0.592 nan 8.250 nan 0.000 0.466 290 N N 1.674 120.329 118.700 -0.076 0.000 2.990 290 N HA 0.235 4.862 4.740 -0.189 0.000 0.288 290 N C -2.413 173.064 175.510 -0.055 0.000 1.624 290 N CA -1.094 51.922 53.050 -0.057 0.000 0.961 290 N CB 0.521 38.980 38.487 -0.047 0.000 1.259 290 N HN 0.081 nan 8.380 nan 0.000 0.489 291 P HA 0.661 nan 4.420 nan 0.000 0.282 291 P C 0.239 177.519 177.300 -0.033 0.000 1.274 291 P CA 1.375 64.447 63.100 -0.047 0.000 0.770 291 P CB -0.531 nan 31.700 nan 0.000 0.867 292 E N -0.138 120.045 120.200 -0.027 0.000 7.742 292 E HA 0.359 4.596 4.350 -0.189 0.000 0.551 292 E C 0.635 177.221 176.600 -0.023 0.000 1.432 292 E CA 0.872 57.260 56.400 -0.021 0.000 2.797 292 E CB -2.365 nan 29.700 nan 0.000 0.909 292 E HN 2.071 nan 8.360 nan 0.000 0.263 293 D N -2.309 118.079 120.400 -0.019 0.000 2.699 293 D HA 0.353 4.880 4.640 -0.189 0.000 0.239 293 D C 0.771 177.059 176.300 -0.019 0.000 1.136 293 D CA 2.191 56.179 54.000 -0.019 0.000 0.668 293 D CB -2.365 nan 40.800 nan 0.000 1.060 293 D HN 2.348 nan 8.370 nan 0.000 0.429 294 S N -0.867 114.823 115.700 -0.017 0.000 4.183 294 S HA 0.716 5.073 4.470 -0.189 0.000 0.195 294 S C 2.096 176.688 174.600 -0.013 0.000 1.421 294 S CA 1.231 59.422 58.200 -0.016 0.000 0.920 294 S CB -0.703 nan 63.200 nan 0.000 1.525 294 S HN 1.692 nan 8.310 nan 0.000 0.447 295 S N 0.659 116.350 115.700 -0.014 0.000 2.351 295 S HA 0.077 4.434 4.470 -0.189 0.000 0.220 295 S C 1.407 176.000 174.600 -0.012 0.000 1.035 295 S CA 1.125 59.318 58.200 -0.013 0.000 1.031 295 S CB -1.205 nan 63.200 nan 0.000 0.928 295 S HN 1.173 nan 8.310 nan 0.000 0.433 296 C N 0.000 119.292 119.300 -0.013 0.000 2.653 296 C HA 0.000 4.347 4.460 -0.189 0.000 0.325 296 C CA 0.000 59.013 59.018 -0.008 0.000 1.963 296 C CB 0.000 27.735 27.740 -0.008 0.000 2.134 296 C HN 0.000 nan 8.230 nan 0.000 0.568