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 2pdo_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXEIRVFRQE DFEEVITLWE RCDLLRPWND PEXDIERKXN HDVSLFLVAE DATA SEQUENCE VNGEVVGTVX GGYDGHRGSA YYLGVHPEFR GRGIANALLN RLEKKLIARG DATA SEQUENCE CPKIQINVPE DNDXVLGXYE RLGYEHADVL SLGKRLIEDE 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.590 177.584 0.010 0.000 1.274 0 A CA 0.000 52.047 52.037 0.017 0.000 0.836 0 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 I N 4.203 124.774 120.570 0.001 0.000 2.336 3 I HA 0.518 4.687 4.170 -0.002 0.000 0.292 3 I C 0.355 176.477 176.117 0.008 0.000 0.991 3 I CA -0.289 61.018 61.300 0.011 0.000 1.227 3 I CB 0.550 38.568 38.000 0.031 0.000 1.366 3 I HN 0.675 nan 8.210 nan 0.000 0.466 4 R N 4.013 124.514 120.500 0.002 0.000 2.831 4 R HA 0.773 5.111 4.340 -0.002 0.000 0.266 4 R C -1.513 174.793 176.300 0.009 0.000 1.051 4 R CA -0.963 55.137 56.100 -0.001 0.000 0.943 4 R CB 0.910 31.194 30.300 -0.028 0.000 1.228 4 R HN 0.087 nan 8.270 nan 0.000 0.467 5 V N 1.848 121.771 119.914 0.015 0.000 2.637 5 V HA 0.097 4.216 4.120 -0.002 0.000 0.296 5 V C 0.215 176.299 176.094 -0.017 0.000 1.046 5 V CA -0.146 62.178 62.300 0.041 0.000 1.066 5 V CB 0.213 32.077 31.823 0.068 0.000 0.968 5 V HN 0.613 nan 8.190 nan 0.000 0.483 6 F N 5.905 125.718 119.950 -0.228 0.000 2.623 6 F HA 0.103 4.629 4.527 -0.002 0.000 0.386 6 F C 0.712 176.389 175.800 -0.204 0.000 1.068 6 F CA 0.569 58.333 58.000 -0.394 0.000 1.265 6 F CB 0.154 38.565 39.000 -0.983 0.000 1.026 6 F HN 0.461 nan 8.300 nan 0.000 0.568 7 R N 4.666 124.539 120.500 -1.044 0.000 2.711 7 R HA 0.167 4.506 4.340 -0.002 0.000 0.284 7 R C 1.087 176.791 176.300 -0.994 0.000 0.968 7 R CA -0.733 54.936 56.100 -0.719 0.000 0.924 7 R CB 1.737 31.789 30.300 -0.413 0.000 1.162 7 R HN 0.799 nan 8.270 nan 0.000 0.465 8 Q N 0.935 120.484 119.800 -0.419 0.000 2.156 8 Q HA -0.295 4.044 4.340 -0.002 0.000 0.211 8 Q C 1.001 176.879 176.000 -0.204 0.000 0.995 8 Q CA 1.918 57.606 55.803 -0.192 0.000 0.877 8 Q CB 0.085 28.778 28.738 -0.075 0.000 0.920 8 Q HN 0.569 nan 8.270 nan 0.000 0.416 9 E N 0.016 120.073 120.200 -0.238 0.000 2.515 9 E HA -0.142 4.207 4.350 -0.002 0.000 0.201 9 E C 0.365 176.846 176.600 -0.198 0.000 1.071 9 E CA 0.371 56.669 56.400 -0.169 0.000 0.880 9 E CB 0.241 29.853 29.700 -0.147 0.000 0.828 9 E HN 0.309 nan 8.360 nan 0.000 0.540 10 D N -0.447 119.729 120.400 -0.373 0.000 2.340 10 D HA -0.069 4.570 4.640 -0.002 0.000 0.220 10 D C 1.159 177.402 176.300 -0.095 0.000 1.039 10 D CA 0.010 53.812 54.000 -0.330 0.000 0.866 10 D CB -0.075 40.381 40.800 -0.573 0.000 0.913 10 D HN 0.228 nan 8.370 nan 0.000 0.523 11 F N 2.161 122.043 119.950 -0.113 0.000 2.043 11 F HA -0.222 4.304 4.527 -0.002 0.000 0.297 11 F C 2.229 178.011 175.800 -0.031 0.000 1.121 11 F CA 1.587 59.639 58.000 0.087 0.000 1.199 11 F CB 0.309 39.364 39.000 0.092 0.000 0.968 11 F HN -0.167 nan 8.300 nan 0.000 0.478 12 E N 0.108 120.386 120.200 0.130 0.000 2.152 12 E HA -0.169 4.179 4.350 -0.002 0.000 0.192 12 E C 1.952 178.495 176.600 -0.095 0.000 0.983 12 E CA 1.122 57.538 56.400 0.026 0.000 0.818 12 E CB 0.019 29.779 29.700 0.101 0.000 0.758 12 E HN 0.504 nan 8.360 nan 0.000 0.467 13 E N -0.119 120.017 120.200 -0.106 0.000 2.106 13 E HA -0.105 4.244 4.350 -0.002 0.000 0.192 13 E C 2.063 178.530 176.600 -0.222 0.000 0.984 13 E CA 0.642 56.962 56.400 -0.135 0.000 0.806 13 E CB -0.075 29.549 29.700 -0.127 0.000 0.750 13 E HN 0.031 nan 8.360 nan 0.000 0.458 14 V N 0.538 120.249 119.914 -0.338 0.000 2.379 14 V HA -0.172 3.947 4.120 -0.002 0.000 0.245 14 V C 2.081 177.643 176.094 -0.887 0.000 1.044 14 V CA 1.181 63.113 62.300 -0.613 0.000 1.036 14 V CB -0.283 31.158 31.823 -0.637 0.000 0.664 14 V HN 0.249 nan 8.190 nan 0.000 0.453 15 I N -0.085 120.063 120.570 -0.705 0.000 2.127 15 I HA -0.296 3.873 4.170 -0.002 0.000 0.241 15 I C 2.577 178.603 176.117 -0.151 0.000 1.075 15 I CA 2.097 63.144 61.300 -0.422 0.000 1.334 15 I CB -0.693 37.119 38.000 -0.313 0.000 1.040 15 I HN 0.323 nan 8.210 nan 0.000 0.405 16 T N 1.350 115.829 114.554 -0.124 0.000 2.620 16 T HA -0.283 4.066 4.350 -0.002 0.000 0.267 16 T C 1.834 176.545 174.700 0.018 0.000 1.044 16 T CA 2.078 64.159 62.100 -0.030 0.000 1.161 16 T CB -0.553 68.298 68.868 -0.029 0.000 0.862 16 T HN 0.266 nan 8.240 nan 0.000 0.438 17 L N -0.143 121.061 121.223 -0.031 0.000 2.017 17 L HA -0.064 4.275 4.340 -0.002 0.000 0.208 17 L C 2.182 179.181 176.870 0.215 0.000 1.073 17 L CA 1.691 56.577 54.840 0.077 0.000 0.745 17 L CB -0.686 41.383 42.059 0.016 0.000 0.894 17 L HN 0.311 nan 8.230 nan 0.000 0.432 18 W N 0.807 122.129 121.300 0.038 0.000 2.321 18 W HA -0.199 4.460 4.660 -0.002 0.000 0.306 18 W C 2.574 179.115 176.519 0.036 0.000 1.217 18 W CA 1.532 58.910 57.345 0.054 0.000 1.257 18 W CB -1.099 28.381 29.460 0.034 0.000 1.145 18 W HN 0.351 nan 8.180 nan 0.000 0.509 19 E N -0.186 120.159 120.200 0.243 0.000 2.023 19 E HA -0.201 4.148 4.350 -0.002 0.000 0.196 19 E C 2.184 178.846 176.600 0.104 0.000 1.003 19 E CA 1.277 57.756 56.400 0.133 0.000 0.809 19 E CB -0.352 29.400 29.700 0.087 0.000 0.755 19 E HN 0.086 nan 8.360 nan 0.000 0.449 20 R N 0.077 120.640 120.500 0.106 0.000 2.189 20 R HA -0.044 4.294 4.340 -0.002 0.000 0.223 20 R C 1.876 178.196 176.300 0.034 0.000 1.092 20 R CA 0.641 56.777 56.100 0.060 0.000 0.989 20 R CB -0.461 29.882 30.300 0.072 0.000 0.876 20 R HN 0.281 nan 8.270 nan 0.000 0.457 21 C N 0.539 119.894 119.300 0.091 0.000 2.791 21 C HA 0.120 4.579 4.460 -0.002 0.000 0.270 21 C C 0.166 175.190 174.990 0.056 0.000 1.257 21 C CA -0.457 58.609 59.018 0.079 0.000 1.699 21 C CB -0.616 27.217 27.740 0.154 0.000 1.904 21 C HN 0.516 nan 8.230 nan 0.000 0.603 22 D N -0.256 120.175 120.400 0.052 0.000 3.068 22 D HA -0.160 4.478 4.640 -0.002 0.000 0.218 22 D C 0.703 177.001 176.300 -0.004 0.000 1.145 22 D CA 0.594 54.605 54.000 0.019 0.000 0.896 22 D CB -1.369 39.433 40.800 0.003 0.000 1.105 22 D HN 0.457 nan 8.370 nan 0.000 0.423 23 L N -0.132 121.102 121.223 0.019 0.000 2.529 23 L HA 0.162 4.500 4.340 -0.002 0.000 0.223 23 L C 1.233 178.033 176.870 -0.118 0.000 1.113 23 L CA 0.292 55.098 54.840 -0.057 0.000 0.861 23 L CB 0.145 42.173 42.059 -0.051 0.000 1.012 23 L HN 0.001 nan 8.230 nan 0.000 0.461 24 L N 0.653 121.843 121.223 -0.055 0.000 2.395 24 L HA 0.304 4.643 4.340 -0.002 0.000 0.269 24 L C 0.000 176.703 176.870 -0.278 0.000 1.133 24 L CA -0.271 54.511 54.840 -0.097 0.000 0.812 24 L CB 0.533 42.587 42.059 -0.008 0.000 1.125 24 L HN 0.047 nan 8.230 nan 0.000 0.452 25 R N 2.486 122.708 120.500 -0.464 0.000 2.686 25 R HA 0.320 4.658 4.340 -0.002 0.000 0.283 25 R C -1.937 173.891 176.300 -0.787 0.000 0.978 25 R CA -2.061 53.507 56.100 -0.886 0.000 0.897 25 R CB 1.721 31.079 30.300 -1.569 0.000 1.192 25 R HN 0.276 nan 8.270 nan 0.000 0.457 26 P HA -0.090 nan 4.420 nan 0.000 0.222 26 P C 0.667 177.910 177.300 -0.094 0.000 1.147 26 P CA 1.091 64.062 63.100 -0.216 0.000 0.790 26 P CB 0.089 31.775 31.700 -0.023 0.000 0.780 27 W N -0.029 121.263 121.300 -0.012 0.000 3.290 27 W HA 0.270 4.930 4.660 -0.001 0.000 0.287 27 W C -0.330 176.175 176.519 -0.025 0.000 1.288 27 W CA -0.531 56.802 57.345 -0.020 0.000 1.725 27 W CB -1.578 27.863 29.460 -0.032 0.000 1.103 27 W HN -0.169 nan 8.180 nan 0.000 0.670 28 N N 2.111 120.679 118.700 -0.220 0.000 2.518 28 N HA 0.002 4.741 4.740 -0.002 0.000 0.254 28 N C -1.299 174.182 175.510 -0.048 0.000 0.979 28 N CA -0.527 52.463 53.050 -0.100 0.000 0.930 28 N CB 0.840 39.214 38.487 -0.189 0.000 1.152 28 N HN -0.086 nan 8.380 nan 0.000 0.505 29 D N 3.634 124.044 120.400 0.016 0.000 2.338 29 D HA 0.062 4.701 4.640 -0.002 0.000 0.255 29 D C -1.397 174.948 176.300 0.075 0.000 1.237 29 D CA -1.970 52.055 54.000 0.042 0.000 0.883 29 D CB 1.235 42.068 40.800 0.054 0.000 1.087 29 D HN 0.348 nan 8.370 nan 0.000 0.485 30 P HA -0.079 nan 4.420 nan 0.000 0.223 30 P C 0.288 177.645 177.300 0.095 0.000 1.151 30 P CA 0.631 63.822 63.100 0.152 0.000 0.787 30 P CB 0.619 32.474 31.700 0.259 0.000 0.788 34 I N 1.987 122.573 120.570 0.027 0.000 2.163 34 I HA -0.228 3.941 4.170 -0.002 0.000 0.243 34 I C 2.188 178.403 176.117 0.163 0.000 1.085 34 I CA 1.299 62.626 61.300 0.044 0.000 1.347 34 I CB 0.012 37.988 38.000 -0.039 0.000 1.044 34 I HN -0.011 nan 8.210 nan 0.000 0.408 35 E N 0.771 121.105 120.200 0.225 0.000 2.077 35 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 35 E C 2.264 178.941 176.600 0.128 0.000 0.989 35 E CA 1.144 57.658 56.400 0.191 0.000 0.800 35 E CB -0.310 29.489 29.700 0.165 0.000 0.746 35 E HN 0.483 nan 8.360 nan 0.000 0.452 36 R N 0.853 121.405 120.500 0.087 0.000 2.091 36 R HA -0.107 4.232 4.340 -0.002 0.000 0.238 36 R C 1.543 177.898 176.300 0.092 0.000 1.136 36 R CA 1.040 57.178 56.100 0.063 0.000 0.959 36 R CB -0.209 30.097 30.300 0.011 0.000 0.856 36 R HN -0.097 nan 8.270 nan 0.000 0.437 40 H N -0.025 119.087 119.070 0.070 0.000 2.306 40 H HA 0.346 4.900 4.556 -0.002 0.000 0.307 40 H C -0.817 174.557 175.328 0.076 0.000 1.061 40 H CA 2.072 58.157 56.048 0.062 0.000 1.359 40 H CB 0.429 30.223 29.762 0.053 0.000 1.407 40 H HN 0.200 nan 8.280 nan 0.000 0.517 41 D N -1.074 119.363 120.400 0.062 0.000 2.085 41 D HA -0.054 4.585 4.640 -0.002 0.000 0.147 41 D C -0.431 175.987 176.300 0.196 0.000 1.121 41 D CA -0.005 54.023 54.000 0.047 0.000 0.941 41 D CB 0.047 40.812 40.800 -0.058 0.000 2.846 41 D HN 0.158 nan 8.370 nan 0.000 0.517 42 V N 3.383 123.424 119.914 0.212 0.000 3.623 42 V HA -0.006 4.113 4.120 -0.002 0.000 0.271 42 V C 1.889 178.159 176.094 0.292 0.000 1.248 42 V CA 1.882 64.369 62.300 0.311 0.000 1.156 42 V CB -0.248 31.778 31.823 0.339 0.000 0.870 42 V HN 0.640 nan 8.190 nan 0.000 0.453 43 S N -0.255 115.570 115.700 0.209 0.000 2.469 43 S HA -0.038 4.431 4.470 -0.002 0.000 0.238 43 S C 1.514 176.227 174.600 0.189 0.000 0.998 43 S CA 1.252 59.555 58.200 0.172 0.000 0.957 43 S CB -0.320 62.955 63.200 0.126 0.000 0.764 43 S HN 0.583 nan 8.310 nan 0.000 0.514 44 L N -0.141 121.221 121.223 0.232 0.000 2.640 44 L HA 0.432 4.771 4.340 -0.002 0.000 0.230 44 L C 0.292 177.350 176.870 0.313 0.000 1.123 44 L CA -0.265 54.712 54.840 0.228 0.000 0.900 44 L CB 0.019 42.198 42.059 0.200 0.000 1.146 44 L HN 0.251 nan 8.230 nan 0.000 0.484 45 F N 3.292 123.332 119.950 0.151 0.000 2.405 45 F HA 0.400 4.926 4.527 -0.002 0.000 0.358 45 F C -0.169 175.740 175.800 0.182 0.000 1.151 45 F CA -1.336 56.754 58.000 0.151 0.000 1.161 45 F CB -0.128 38.932 39.000 0.099 0.000 1.245 45 F HN -0.190 nan 8.300 nan 0.000 0.545 46 L N 6.811 128.293 121.223 0.432 0.000 2.334 46 L HA 0.674 5.013 4.340 -0.002 0.000 0.275 46 L C -0.212 176.748 176.870 0.149 0.000 1.036 46 L CA -1.175 53.791 54.840 0.210 0.000 0.807 46 L CB 1.615 43.781 42.059 0.178 0.000 1.231 46 L HN 0.388 nan 8.230 nan 0.000 0.438 47 V N -0.675 119.271 119.914 0.052 0.000 2.960 47 V HA 0.949 5.067 4.120 -0.002 0.000 0.315 47 V C -0.386 175.712 176.094 0.007 0.000 1.087 47 V CA -0.763 61.551 62.300 0.023 0.000 0.982 47 V CB 1.809 33.602 31.823 -0.049 0.000 1.039 47 V HN 0.827 nan 8.190 nan 0.000 0.437 48 A N 2.543 125.357 122.820 -0.009 0.000 2.291 48 A HA 0.792 5.111 4.320 -0.002 0.000 0.311 48 A C -0.269 177.260 177.584 -0.092 0.000 1.224 48 A CA -0.614 51.404 52.037 -0.032 0.000 0.821 48 A CB 0.471 19.466 19.000 -0.008 0.000 1.172 48 A HN 1.069 nan 8.150 nan 0.000 0.494 49 E N 1.382 121.525 120.200 -0.095 0.000 2.179 49 E HA 0.643 4.992 4.350 -0.002 0.000 0.275 49 E C -1.185 175.340 176.600 -0.124 0.000 0.945 49 E CA -0.936 55.384 56.400 -0.133 0.000 0.792 49 E CB 2.227 31.855 29.700 -0.120 0.000 1.125 49 E HN 0.170 nan 8.360 nan 0.000 0.397 50 V N 3.352 123.158 119.914 -0.180 0.000 2.443 50 V HA 0.188 4.306 4.120 -0.002 0.000 0.293 50 V C -0.311 175.730 176.094 -0.088 0.000 1.021 50 V CA -1.133 61.093 62.300 -0.122 0.000 0.848 50 V CB 1.111 32.827 31.823 -0.178 0.000 0.998 50 V HN 0.816 nan 8.190 nan 0.000 0.424 51 N N 4.439 123.121 118.700 -0.030 0.000 2.705 51 N HA -0.238 4.501 4.740 -0.002 0.000 0.255 51 N C 1.265 176.747 175.510 -0.046 0.000 1.008 51 N CA 1.497 54.535 53.050 -0.019 0.000 0.742 51 N CB -0.843 37.653 38.487 0.015 0.000 0.906 51 N HN 1.485 nan 8.380 nan 0.000 0.541 52 G N -1.336 107.426 108.800 -0.065 0.000 2.347 52 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.247 52 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.247 52 G C -0.106 174.732 174.900 -0.103 0.000 1.037 52 G CA 0.608 45.663 45.100 -0.075 0.000 0.622 52 G HN 0.444 nan 8.290 nan 0.000 0.521 53 E N 0.406 120.529 120.200 -0.129 0.000 2.249 53 E HA 0.468 4.816 4.350 -0.002 0.000 0.280 53 E C 0.248 176.712 176.600 -0.226 0.000 1.016 53 E CA -0.559 55.737 56.400 -0.173 0.000 0.830 53 E CB 2.032 31.620 29.700 -0.187 0.000 1.081 53 E HN 0.476 nan 8.360 nan 0.000 0.395 54 V N 4.320 124.114 119.914 -0.201 0.000 2.439 54 V HA 0.051 4.169 4.120 -0.002 0.000 0.271 54 V C 0.577 176.532 176.094 -0.231 0.000 1.040 54 V CA 0.110 62.293 62.300 -0.194 0.000 1.002 54 V CB 0.299 32.028 31.823 -0.156 0.000 1.000 54 V HN 0.503 nan 8.190 nan 0.000 0.477 55 V N 3.946 123.701 119.914 -0.264 0.000 3.252 55 V HA 0.767 4.886 4.120 -0.002 0.000 0.320 55 V C 0.532 176.588 176.094 -0.064 0.000 1.459 55 V CA 0.352 62.486 62.300 -0.278 0.000 1.095 55 V CB -0.182 31.156 31.823 -0.809 0.000 0.997 55 V HN 1.065 nan 8.190 nan 0.000 0.469 56 G N 0.129 108.921 108.800 -0.014 0.000 2.667 56 G HA2 0.636 4.595 3.960 -0.002 0.000 0.294 56 G HA3 0.636 4.595 3.960 -0.002 0.000 0.294 56 G C -0.891 174.084 174.900 0.125 0.000 1.467 56 G CA 0.216 45.365 45.100 0.081 0.000 0.852 56 G HN 0.561 nan 8.290 nan 0.000 0.521 57 T N -2.320 112.371 114.554 0.230 0.000 2.883 57 T HA 0.841 5.190 4.350 -0.002 0.000 0.301 57 T C -1.089 173.811 174.700 0.334 0.000 1.158 57 T CA -0.785 61.510 62.100 0.327 0.000 1.007 57 T CB 1.915 71.117 68.868 0.558 0.000 1.186 57 T HN 1.623 nan 8.240 nan 0.000 0.499 61 G N -1.775 107.108 108.800 0.139 0.000 2.579 61 G HA2 0.665 4.624 3.960 -0.002 0.000 0.292 61 G HA3 0.665 4.624 3.960 -0.002 0.000 0.292 61 G C -2.475 172.580 174.900 0.257 0.000 1.484 61 G CA -0.435 44.782 45.100 0.196 0.000 0.813 61 G HN 1.663 nan 8.290 nan 0.000 0.515 62 Y N 0.926 121.291 120.300 0.108 0.000 2.519 62 Y HA 0.523 5.072 4.550 -0.002 0.000 0.336 62 Y C -0.897 175.072 175.900 0.115 0.000 1.089 62 Y CA -1.524 56.629 58.100 0.089 0.000 1.025 62 Y CB 2.482 40.990 38.460 0.081 0.000 1.318 62 Y HN 0.622 nan 8.280 nan 0.000 0.452 63 D N 1.169 121.430 120.400 -0.232 0.000 2.513 63 D HA 0.306 4.945 4.640 -0.002 0.000 0.222 63 D C 1.324 177.386 176.300 -0.397 0.000 1.210 63 D CA 0.402 54.269 54.000 -0.221 0.000 0.825 63 D CB 0.395 41.176 40.800 -0.032 0.000 1.037 63 D HN 1.083 nan 8.370 nan 0.000 0.506 64 G N 0.128 108.305 108.800 -1.038 0.000 2.175 64 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.244 64 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.244 64 G C 0.692 175.530 174.900 -0.103 0.000 0.982 64 G CA 0.680 45.396 45.100 -0.640 0.000 0.641 64 G HN 0.584 nan 8.290 nan 0.000 0.527 65 H N -1.078 117.949 119.070 -0.072 0.000 2.636 65 H HA 0.453 5.008 4.556 -0.002 0.000 0.202 65 H C 0.838 176.312 175.328 0.242 0.000 0.870 65 H CA 0.813 56.933 56.048 0.120 0.000 0.943 65 H CB 0.662 30.445 29.762 0.036 0.000 1.259 65 H HN 0.211 nan 8.280 nan 0.000 0.440 66 R N 0.393 121.019 120.500 0.209 0.000 2.686 66 R HA 0.590 4.929 4.340 -0.002 0.000 0.283 66 R C -0.226 176.239 176.300 0.275 0.000 0.978 66 R CA -0.367 55.805 56.100 0.120 0.000 0.897 66 R CB 1.580 31.896 30.300 0.026 0.000 1.192 66 R HN 0.407 nan 8.270 nan 0.000 0.457 67 G N 0.264 109.153 108.800 0.148 0.000 2.451 67 G HA2 0.509 4.468 3.960 -0.002 0.000 0.303 67 G HA3 0.509 4.468 3.960 -0.002 0.000 0.303 67 G C -0.618 174.303 174.900 0.035 0.000 1.166 67 G CA -0.220 44.956 45.100 0.126 0.000 0.884 67 G HN 0.563 nan 8.290 nan 0.000 0.514 68 S N -1.284 114.415 115.700 -0.002 0.000 2.618 68 S HA 0.871 5.340 4.470 -0.002 0.000 0.277 68 S C -0.667 173.764 174.600 -0.282 0.000 1.138 68 S CA -0.402 57.691 58.200 -0.177 0.000 0.844 68 S CB 2.112 65.215 63.200 -0.162 0.000 1.127 68 S HN 1.949 nan 8.310 nan 0.000 0.474 69 A N 0.955 123.432 122.820 -0.573 0.000 2.488 69 A HA 0.782 5.100 4.320 -0.002 0.000 0.295 69 A C -1.886 175.269 177.584 -0.716 0.000 1.045 69 A CA -0.708 51.069 52.037 -0.433 0.000 0.703 69 A CB 0.717 19.629 19.000 -0.147 0.000 1.271 69 A HN 0.789 nan 8.150 nan 0.000 0.400 70 Y N -0.787 119.499 120.300 -0.024 0.000 2.665 70 Y HA 0.567 5.115 4.550 -0.002 0.000 0.336 70 Y C 0.013 175.888 175.900 -0.042 0.000 1.085 70 Y CA -1.131 56.902 58.100 -0.113 0.000 1.096 70 Y CB 0.666 39.020 38.460 -0.177 0.000 1.301 70 Y HN 0.680 nan 8.280 nan 0.000 0.493 71 Y N -0.402 119.841 120.300 -0.095 0.000 3.108 71 Y HA -0.212 4.337 4.550 -0.002 0.000 0.208 71 Y C -0.140 175.740 175.900 -0.035 0.000 1.245 71 Y CA -0.270 57.653 58.100 -0.295 0.000 1.171 71 Y CB -1.381 36.703 38.460 -0.626 0.000 1.331 71 Y HN 0.413 nan 8.280 nan 0.000 0.534 72 L N 1.105 122.396 121.223 0.114 0.000 2.385 72 L HA 0.607 4.946 4.340 -0.002 0.000 0.281 72 L C 0.725 177.674 176.870 0.131 0.000 1.106 72 L CA 0.760 55.684 54.840 0.140 0.000 0.856 72 L CB 0.380 42.497 42.059 0.096 0.000 1.186 72 L HN 0.276 nan 8.230 nan 0.000 0.453 73 G N 3.923 112.842 108.800 0.199 0.000 2.706 73 G HA2 0.650 4.608 3.960 -0.002 0.000 0.297 73 G HA3 0.650 4.608 3.960 -0.002 0.000 0.297 73 G C -2.022 172.986 174.900 0.179 0.000 1.403 73 G CA -0.526 44.687 45.100 0.189 0.000 0.954 73 G HN 0.439 nan 8.290 nan 0.000 0.500 74 V N 1.132 121.133 119.914 0.144 0.000 2.638 74 V HA 0.308 4.426 4.120 -0.002 0.000 0.306 74 V C -0.131 176.073 176.094 0.184 0.000 1.052 74 V CA -0.980 61.412 62.300 0.154 0.000 0.885 74 V CB 1.562 33.459 31.823 0.124 0.000 0.999 74 V HN 0.994 nan 8.190 nan 0.000 0.424 75 H N 7.455 126.604 119.070 0.131 0.000 3.167 75 H HA 0.024 4.579 4.556 -0.002 0.000 0.306 75 H C -1.751 173.690 175.328 0.188 0.000 0.965 75 H CA -0.217 55.932 56.048 0.169 0.000 1.408 75 H CB 1.111 31.007 29.762 0.223 0.000 1.406 75 H HN 0.376 nan 8.280 nan 0.000 0.576 76 P HA -0.237 nan 4.420 nan 0.000 0.218 76 P C 0.811 178.113 177.300 0.003 0.000 1.150 76 P CA 1.577 64.600 63.100 -0.128 0.000 0.841 76 P CB 0.292 31.862 31.700 -0.217 0.000 0.784 77 E N -2.268 118.025 120.200 0.156 0.000 2.435 77 E HA 0.027 4.376 4.350 -0.002 0.000 0.195 77 E C 0.810 177.392 176.600 -0.029 0.000 1.029 77 E CA 0.604 57.093 56.400 0.149 0.000 0.865 77 E CB -0.257 29.593 29.700 0.251 0.000 0.833 77 E HN 0.421 nan 8.360 nan 0.000 0.510 78 F N -0.000 120.062 119.950 0.187 0.000 2.772 78 F HA 0.254 4.780 4.527 -0.002 0.000 0.302 78 F C 1.721 177.561 175.800 0.067 0.000 1.136 78 F CA -0.244 57.821 58.000 0.108 0.000 1.322 78 F CB 0.444 39.507 39.000 0.105 0.000 0.967 78 F HN -0.194 nan 8.300 nan 0.000 0.513 79 R N -0.265 120.325 120.500 0.149 0.000 2.276 79 R HA 0.083 4.421 4.340 -0.002 0.000 0.196 79 R C 2.113 178.443 176.300 0.050 0.000 0.961 79 R CA 0.575 56.729 56.100 0.089 0.000 1.024 79 R CB -0.150 30.182 30.300 0.053 0.000 0.940 79 R HN 0.333 nan 8.270 nan 0.000 0.480 80 G N 0.535 109.355 108.800 0.033 0.000 3.061 80 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.208 80 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.208 80 G C 1.006 175.923 174.900 0.029 0.000 1.175 80 G CA -0.133 44.978 45.100 0.018 0.000 0.812 80 G HN 0.211 nan 8.290 nan 0.000 0.523 81 R N -0.888 119.642 120.500 0.051 0.000 2.572 81 R HA 0.263 4.601 4.340 -0.002 0.000 0.370 81 R C 1.366 177.698 176.300 0.053 0.000 1.005 81 R CA 0.213 56.349 56.100 0.060 0.000 1.146 81 R CB 0.799 31.158 30.300 0.099 0.000 1.390 81 R HN 0.195 nan 8.270 nan 0.000 0.553 82 G N 1.581 110.404 108.800 0.039 0.000 2.225 82 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.267 82 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.267 82 G C 0.699 175.621 174.900 0.037 0.000 1.024 82 G CA 0.422 45.540 45.100 0.030 0.000 0.784 82 G HN 0.358 nan 8.290 nan 0.000 0.507 83 I N -0.191 120.410 120.570 0.052 0.000 2.406 83 I HA -0.049 4.120 4.170 -0.002 0.000 0.249 83 I C 3.009 179.154 176.117 0.046 0.000 1.122 83 I CA 1.300 62.633 61.300 0.056 0.000 1.431 83 I CB -0.431 37.616 38.000 0.078 0.000 1.087 83 I HN 0.341 nan 8.210 nan 0.000 0.424 84 A N 1.319 124.158 122.820 0.032 0.000 1.902 84 A HA -0.265 4.054 4.320 -0.002 0.000 0.217 84 A C 2.081 179.667 177.584 0.003 0.000 1.181 84 A CA 2.225 54.269 52.037 0.012 0.000 0.623 84 A CB -0.821 18.160 19.000 -0.033 0.000 0.818 84 A HN 0.486 nan 8.150 nan 0.000 0.443 85 N N 0.829 119.527 118.700 -0.004 0.000 2.069 85 N HA -0.142 4.596 4.740 -0.002 0.000 0.191 85 N C 1.732 177.262 175.510 0.033 0.000 1.031 85 N CA 2.448 55.503 53.050 0.008 0.000 0.852 85 N CB -0.562 37.928 38.487 0.006 0.000 1.018 85 N HN 0.343 nan 8.380 nan 0.000 0.423 86 A N 0.594 123.436 122.820 0.035 0.000 1.933 86 A HA -0.042 4.277 4.320 -0.002 0.000 0.218 86 A C 2.545 180.160 177.584 0.052 0.000 1.175 86 A CA 1.153 53.215 52.037 0.042 0.000 0.628 86 A CB -0.801 18.223 19.000 0.038 0.000 0.814 86 A HN 0.393 nan 8.150 nan 0.000 0.444 87 L N -0.845 120.412 121.223 0.058 0.000 2.005 87 L HA -0.169 4.170 4.340 -0.002 0.000 0.207 87 L C 2.580 179.502 176.870 0.087 0.000 1.072 87 L CA 1.233 56.120 54.840 0.077 0.000 0.744 87 L CB -0.462 41.650 42.059 0.089 0.000 0.895 87 L HN 0.375 nan 8.230 nan 0.000 0.433 88 L N -0.779 120.494 121.223 0.084 0.000 2.093 88 L HA -0.201 4.137 4.340 -0.002 0.000 0.208 88 L C 2.357 179.295 176.870 0.112 0.000 1.085 88 L CA 1.092 55.999 54.840 0.111 0.000 0.755 88 L CB -0.658 41.472 42.059 0.118 0.000 0.904 88 L HN 0.357 nan 8.230 nan 0.000 0.435 89 N N 0.066 118.819 118.700 0.088 0.000 2.166 89 N HA -0.218 4.521 4.740 -0.002 0.000 0.186 89 N C 2.033 177.580 175.510 0.061 0.000 1.019 89 N CA 1.188 54.283 53.050 0.075 0.000 0.856 89 N CB 0.070 38.592 38.487 0.057 0.000 0.993 89 N HN 0.172 nan 8.380 nan 0.000 0.426 90 R N 1.340 121.876 120.500 0.061 0.000 2.073 90 R HA -0.011 4.328 4.340 -0.002 0.000 0.229 90 R C 2.197 178.533 176.300 0.059 0.000 1.120 90 R CA 0.677 56.809 56.100 0.054 0.000 0.967 90 R CB -0.841 29.492 30.300 0.055 0.000 0.862 90 R HN 0.140 nan 8.270 nan 0.000 0.436 91 L N 1.224 122.492 121.223 0.076 0.000 1.990 91 L HA -0.180 4.158 4.340 -0.002 0.000 0.213 91 L C 1.671 178.574 176.870 0.054 0.000 1.072 91 L CA 2.088 56.975 54.840 0.079 0.000 0.755 91 L CB -0.611 41.508 42.059 0.100 0.000 0.889 91 L HN 0.316 nan 8.230 nan 0.000 0.432 92 E N -0.577 119.659 120.200 0.060 0.000 2.085 92 E HA -0.254 4.095 4.350 -0.002 0.000 0.194 92 E C 2.151 178.750 176.600 -0.000 0.000 0.994 92 E CA 1.606 58.024 56.400 0.030 0.000 0.801 92 E CB -0.136 29.594 29.700 0.050 0.000 0.743 92 E HN 0.516 nan 8.360 nan 0.000 0.453 93 K N 0.787 121.194 120.400 0.013 0.000 2.057 93 K HA -0.131 4.188 4.320 -0.002 0.000 0.207 93 K C 2.090 178.687 176.600 -0.004 0.000 1.049 93 K CA 0.959 57.248 56.287 0.002 0.000 0.931 93 K CB -0.075 32.433 32.500 0.014 0.000 0.714 93 K HN 0.025 nan 8.250 nan 0.000 0.440 94 K N 0.941 121.347 120.400 0.010 0.000 2.057 94 K HA -0.090 4.229 4.320 -0.002 0.000 0.207 94 K C 2.217 178.803 176.600 -0.022 0.000 1.049 94 K CA 1.045 57.340 56.287 0.013 0.000 0.931 94 K CB -0.154 32.372 32.500 0.044 0.000 0.714 94 K HN 0.079 nan 8.250 nan 0.000 0.440 95 L N 0.732 121.922 121.223 -0.055 0.000 1.994 95 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 95 L C 2.379 179.132 176.870 -0.195 0.000 1.071 95 L CA 1.229 55.968 54.840 -0.167 0.000 0.745 95 L CB -0.503 41.451 42.059 -0.175 0.000 0.892 95 L HN 0.151 nan 8.230 nan 0.000 0.431 96 I N 0.171 120.668 120.570 -0.121 0.000 2.151 96 I HA -0.350 3.818 4.170 -0.002 0.000 0.243 96 I C 2.776 178.852 176.117 -0.068 0.000 1.080 96 I CA 1.418 62.661 61.300 -0.094 0.000 1.339 96 I CB -0.502 37.462 38.000 -0.059 0.000 1.039 96 I HN 0.235 nan 8.210 nan 0.000 0.409 97 A N 1.205 123.999 122.820 -0.044 0.000 2.024 97 A HA -0.205 4.114 4.320 -0.002 0.000 0.220 97 A C 2.159 179.736 177.584 -0.012 0.000 1.164 97 A CA 1.822 53.848 52.037 -0.018 0.000 0.643 97 A CB -0.635 18.364 19.000 -0.002 0.000 0.806 97 A HN 0.624 nan 8.150 nan 0.000 0.451 98 R N -1.724 118.757 120.500 -0.032 0.000 2.427 98 R HA 0.397 4.735 4.340 -0.002 0.000 0.262 98 R C 0.918 177.213 176.300 -0.009 0.000 0.943 98 R CA 0.604 56.707 56.100 0.005 0.000 1.081 98 R CB -0.520 29.816 30.300 0.060 0.000 1.166 98 R HN 0.716 nan 8.270 nan 0.000 0.534 99 G N 0.889 109.652 108.800 -0.061 0.000 2.136 99 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.242 99 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.242 99 G C 0.077 174.911 174.900 -0.110 0.000 0.989 99 G CA 0.031 45.106 45.100 -0.042 0.000 0.682 99 G HN 0.515 nan 8.290 nan 0.000 0.522 100 C N 2.424 121.505 119.300 -0.364 0.000 2.555 100 C HA 0.598 5.056 4.460 -0.002 0.000 0.385 100 C C 0.528 175.373 174.990 -0.243 0.000 1.296 100 C CA -0.900 57.779 59.018 -0.564 0.000 1.757 100 C CB 0.437 27.582 27.740 -0.992 0.000 2.445 100 C HN 0.405 nan 8.230 nan 0.000 0.571 101 P HA 0.064 nan 4.420 nan 0.000 0.236 101 P C -0.264 176.962 177.300 -0.123 0.000 1.177 101 P CA 0.973 64.012 63.100 -0.101 0.000 0.773 101 P CB 0.164 31.825 31.700 -0.064 0.000 0.878 102 K N -0.390 119.926 120.400 -0.140 0.000 2.583 102 K HA 0.416 4.735 4.320 -0.002 0.000 0.260 102 K C -1.855 174.676 176.600 -0.116 0.000 0.931 102 K CA -0.775 55.428 56.287 -0.140 0.000 0.849 102 K CB 2.096 34.507 32.500 -0.147 0.000 1.347 102 K HN -0.123 nan 8.250 nan 0.000 0.425 103 I N 3.269 123.771 120.570 -0.114 0.000 2.412 103 I HA 0.325 4.493 4.170 -0.002 0.000 0.296 103 I C -1.217 174.888 176.117 -0.021 0.000 0.987 103 I CA -0.361 60.912 61.300 -0.045 0.000 1.180 103 I CB 1.409 39.420 38.000 0.017 0.000 1.340 103 I HN 0.624 nan 8.210 nan 0.000 0.455 104 Q N 7.736 127.529 119.800 -0.011 0.000 2.337 104 Q HA 0.616 4.955 4.340 -0.002 0.000 0.270 104 Q C -1.458 174.496 176.000 -0.078 0.000 1.043 104 Q CA -0.652 55.138 55.803 -0.021 0.000 0.794 104 Q CB 3.120 31.836 28.738 -0.037 0.000 1.281 104 Q HN 0.570 nan 8.270 nan 0.000 0.446 105 I N 1.862 122.358 120.570 -0.123 0.000 2.533 105 I HA 0.328 4.497 4.170 -0.002 0.000 0.290 105 I C -0.823 175.157 176.117 -0.227 0.000 1.056 105 I CA -1.023 60.116 61.300 -0.267 0.000 1.057 105 I CB 1.961 39.657 38.000 -0.507 0.000 1.240 105 I HN 0.463 nan 8.210 nan 0.000 0.423 106 N N 5.345 123.950 118.700 -0.159 0.000 2.434 106 N HA 0.429 5.167 4.740 -0.002 0.000 0.272 106 N C -0.725 174.730 175.510 -0.091 0.000 1.040 106 N CA -0.257 52.741 53.050 -0.087 0.000 0.956 106 N CB 2.185 40.657 38.487 -0.025 0.000 1.108 106 N HN 0.422 nan 8.380 nan 0.000 0.481 107 V N 1.086 120.962 119.914 -0.063 0.000 2.769 107 V HA 0.680 4.798 4.120 -0.002 0.000 0.312 107 V C -2.535 173.563 176.094 0.007 0.000 1.061 107 V CA -2.267 60.023 62.300 -0.017 0.000 0.931 107 V CB 1.909 33.748 31.823 0.025 0.000 1.010 107 V HN 0.407 nan 8.190 nan 0.000 0.433 108 P HA 0.148 nan 4.420 nan 0.000 0.262 108 P C 0.809 178.114 177.300 0.008 0.000 1.182 108 P CA 0.349 63.457 63.100 0.013 0.000 0.761 108 P CB 0.465 32.174 31.700 0.016 0.000 0.795 109 E N 2.296 122.497 120.200 0.002 0.000 2.132 109 E HA -0.330 4.019 4.350 -0.002 0.000 0.218 109 E C 1.473 178.067 176.600 -0.010 0.000 1.058 109 E CA 2.150 58.545 56.400 -0.008 0.000 0.882 109 E CB -0.189 29.506 29.700 -0.009 0.000 0.774 109 E HN 0.674 nan 8.360 nan 0.000 0.467 110 D N 0.241 120.639 120.400 -0.004 0.000 2.104 110 D HA -0.218 4.420 4.640 -0.002 0.000 0.194 110 D C 0.770 177.069 176.300 -0.001 0.000 0.994 110 D CA 0.842 54.840 54.000 -0.003 0.000 0.830 110 D CB -0.902 39.898 40.800 0.001 0.000 0.959 110 D HN 0.095 nan 8.370 nan 0.000 0.452 111 N N 1.919 120.623 118.700 0.005 0.000 2.814 111 N HA -0.037 4.701 4.740 -0.002 0.000 0.304 111 N C -0.438 175.078 175.510 0.009 0.000 1.211 111 N CA -0.411 52.644 53.050 0.008 0.000 1.158 111 N CB 0.095 38.591 38.487 0.015 0.000 1.458 111 N HN 0.093 nan 8.380 nan 0.000 0.519 115 L N 1.387 122.661 121.223 0.084 0.000 2.042 115 L HA 0.050 4.389 4.340 -0.002 0.000 0.210 115 L C 1.754 178.679 176.870 0.090 0.000 1.076 115 L CA 2.043 56.952 54.840 0.114 0.000 0.749 115 L CB -0.622 41.468 42.059 0.052 0.000 0.893 115 L HN 0.537 nan 8.230 nan 0.000 0.432 119 E N 1.119 121.453 120.200 0.224 0.000 2.097 119 E HA -0.246 4.102 4.350 -0.002 0.000 0.196 119 E C 1.822 178.507 176.600 0.143 0.000 1.000 119 E CA 1.680 58.187 56.400 0.179 0.000 0.804 119 E CB -0.121 29.646 29.700 0.112 0.000 0.740 119 E HN 0.247 nan 8.360 nan 0.000 0.454 120 R N 0.311 120.867 120.500 0.093 0.000 2.189 120 R HA -0.049 4.290 4.340 -0.002 0.000 0.223 120 R C 1.789 178.142 176.300 0.089 0.000 1.092 120 R CA 0.637 56.775 56.100 0.064 0.000 0.989 120 R CB 0.065 30.379 30.300 0.023 0.000 0.876 120 R HN 0.171 nan 8.270 nan 0.000 0.457 121 L N -1.242 120.069 121.223 0.147 0.000 2.592 121 L HA 0.241 4.580 4.340 -0.002 0.000 0.227 121 L C 1.005 178.036 176.870 0.270 0.000 1.127 121 L CA 0.430 55.395 54.840 0.207 0.000 0.884 121 L CB 0.663 42.869 42.059 0.244 0.000 1.065 121 L HN 0.440 nan 8.230 nan 0.000 0.457 122 G N -1.177 107.764 108.800 0.235 0.000 2.144 122 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.218 122 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.218 122 G C -0.081 174.863 174.900 0.074 0.000 0.988 122 G CA -0.604 44.569 45.100 0.121 0.000 0.659 122 G HN 0.249 nan 8.290 nan 0.000 0.522 123 Y N 0.971 121.315 120.300 0.072 0.000 2.299 123 Y HA 0.578 5.127 4.550 -0.002 0.000 0.326 123 Y C 0.950 176.877 175.900 0.046 0.000 1.164 123 Y CA -0.243 57.886 58.100 0.049 0.000 1.234 123 Y CB 0.901 39.395 38.460 0.057 0.000 1.219 123 Y HN 0.144 nan 8.280 nan 0.000 0.497 124 E N 0.776 121.055 120.200 0.132 0.000 2.256 124 E HA 0.126 4.475 4.350 -0.002 0.000 0.267 124 E C -1.488 175.183 176.600 0.117 0.000 0.892 124 E CA -1.119 55.343 56.400 0.103 0.000 0.775 124 E CB 1.597 31.319 29.700 0.036 0.000 1.207 124 E HN 0.561 nan 8.360 nan 0.000 0.420 125 H N 1.008 120.097 119.070 0.032 0.000 2.803 125 H HA 0.351 4.906 4.556 -0.003 0.000 0.330 125 H C -1.008 174.324 175.328 0.007 0.000 1.057 125 H CA -0.101 55.958 56.048 0.018 0.000 1.458 125 H CB 0.675 30.448 29.762 0.017 0.000 1.470 125 H HN 0.483 nan 8.280 nan 0.000 0.560 126 A N 4.179 126.680 122.820 -0.531 0.000 2.312 126 A HA 0.246 4.565 4.320 -0.002 0.000 0.326 126 A C -0.243 176.949 177.584 -0.654 0.000 1.172 126 A CA -0.802 50.982 52.037 -0.423 0.000 0.821 126 A CB 0.536 19.404 19.000 -0.222 0.000 1.166 126 A HN 0.880 nan 8.150 nan 0.000 0.493 127 D N 1.949 122.151 120.400 -0.330 0.000 2.688 127 D HA 0.309 4.948 4.640 -0.002 0.000 0.228 127 D C -0.580 175.651 176.300 -0.114 0.000 1.116 127 D CA 0.711 54.596 54.000 -0.190 0.000 1.023 127 D CB 0.398 41.160 40.800 -0.063 0.000 1.100 127 D HN 0.158 nan 8.370 nan 0.000 0.487 128 V N 0.955 120.788 119.914 -0.133 0.000 3.130 128 V HA 0.490 4.609 4.120 -0.002 0.000 0.310 128 V C -1.020 175.057 176.094 -0.028 0.000 1.158 128 V CA -0.779 61.479 62.300 -0.070 0.000 1.029 128 V CB 3.089 34.862 31.823 -0.083 0.000 1.057 128 V HN 0.122 nan 8.190 nan 0.000 0.436 129 L N 2.368 123.583 121.223 -0.013 0.000 2.356 129 L HA 0.553 4.892 4.340 -0.002 0.000 0.277 129 L C -0.126 176.741 176.870 -0.004 0.000 0.996 129 L CA -0.341 54.500 54.840 0.001 0.000 0.822 129 L CB 2.063 44.122 42.059 0.001 0.000 1.256 129 L HN 0.582 nan 8.230 nan 0.000 0.413 130 S N 3.351 119.051 115.700 -0.001 0.000 2.439 130 S HA 0.626 5.095 4.470 -0.002 0.000 0.282 130 S C -0.537 174.057 174.600 -0.010 0.000 1.170 130 S CA -0.500 57.697 58.200 -0.003 0.000 1.054 130 S CB 0.080 63.280 63.200 0.001 0.000 0.956 130 S HN 0.305 nan 8.310 nan 0.000 0.490 131 L N 4.273 125.488 121.223 -0.012 0.000 2.334 131 L HA 0.876 5.215 4.340 -0.002 0.000 0.273 131 L C 0.653 177.510 176.870 -0.022 0.000 1.013 131 L CA -0.097 54.731 54.840 -0.020 0.000 0.816 131 L CB 1.692 43.741 42.059 -0.018 0.000 1.278 131 L HN 0.772 nan 8.230 nan 0.000 0.431 132 G N 1.029 109.809 108.800 -0.033 0.000 2.690 132 G HA2 0.688 4.647 3.960 -0.002 0.000 0.293 132 G HA3 0.688 4.647 3.960 -0.002 0.000 0.293 132 G C -1.774 173.099 174.900 -0.045 0.000 1.399 132 G CA -0.588 44.491 45.100 -0.036 0.000 0.890 132 G HN 0.469 nan 8.290 nan 0.000 0.485 133 K N 0.364 120.739 120.400 -0.042 0.000 2.615 133 K HA 0.481 4.799 4.320 -0.002 0.000 0.249 133 K C -0.666 175.911 176.600 -0.040 0.000 0.977 133 K CA -0.882 55.380 56.287 -0.041 0.000 0.833 133 K CB 1.718 34.199 32.500 -0.032 0.000 1.208 133 K HN 0.417 nan 8.250 nan 0.000 0.443 134 R N 4.047 124.520 120.500 -0.044 0.000 2.442 134 R HA 0.222 4.560 4.340 -0.002 0.000 0.291 134 R C 0.104 176.389 176.300 -0.024 0.000 1.069 134 R CA 0.280 56.360 56.100 -0.034 0.000 1.022 134 R CB 0.341 30.618 30.300 -0.038 0.000 0.976 134 R HN 0.794 nan 8.270 nan 0.000 0.443 135 L N 3.882 125.095 121.223 -0.018 0.000 2.577 135 L HA 0.375 4.714 4.340 -0.002 0.000 0.225 135 L C 0.179 177.046 176.870 -0.006 0.000 1.053 135 L CA 0.175 55.007 54.840 -0.013 0.000 0.866 135 L CB 0.292 42.341 42.059 -0.016 0.000 1.132 135 L HN 0.496 nan 8.230 nan 0.000 0.486 136 I N 0.018 120.587 120.570 -0.001 0.000 2.468 136 I HA 0.190 4.358 4.170 -0.002 0.000 0.285 136 I C -0.533 175.596 176.117 0.020 0.000 1.039 136 I CA -0.338 60.967 61.300 0.009 0.000 1.074 136 I CB 2.513 40.518 38.000 0.009 0.000 1.228 136 I HN -0.031 nan 8.210 nan 0.000 0.436 137 E N 5.029 125.244 120.200 0.025 0.000 2.223 137 E HA 0.136 4.485 4.350 -0.002 0.000 0.282 137 E C -1.084 175.546 176.600 0.050 0.000 1.046 137 E CA -0.583 55.842 56.400 0.041 0.000 0.857 137 E CB 0.804 30.524 29.700 0.034 0.000 1.055 137 E HN 0.356 nan 8.360 nan 0.000 0.409 138 D N 4.002 124.442 120.400 0.067 0.000 2.312 138 D HA 0.225 4.864 4.640 -0.002 0.000 0.252 138 D C -0.100 176.239 176.300 0.064 0.000 1.150 138 D CA 0.387 54.424 54.000 0.062 0.000 0.870 138 D CB 1.007 41.844 40.800 0.062 0.000 1.153 138 D HN 0.387 nan 8.370 nan 0.000 0.457 139 E N 0.000 120.231 120.200 0.052 0.000 2.725 139 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 139 E CA 0.000 56.429 56.400 0.048 0.000 0.976 139 E CB 0.000 29.726 29.700 0.044 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440