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 1dw9_1_I DATA FIRST_RESID 2 DATA SEQUENCE IQSQINRNIR LDLADAILLS KAKKDLSFAE IADGTGLAEA FVTAALLGQQ DATA SEQUENCE ALPADAARLV GAKLDLDEDS ILLLQXIPLR GCIDDRIPTD PTXYRFYEXL DATA SEQUENCE QVYGTTLKAL VHEKFGDGII SAINFKLDVK KVADPEGGER AVITLDGKYL DATA SEQUENCE PTKPF 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.122 176.117 0.008 0.000 1.063 2 I CA 0.000 61.306 61.300 0.010 0.000 1.566 2 I CB 0.000 38.006 38.000 0.010 0.000 1.214 3 Q N 4.496 124.302 119.800 0.009 0.000 2.375 3 Q HA 0.690 5.009 4.340 -0.035 0.000 0.271 3 Q C -1.232 174.773 176.000 0.007 0.000 1.074 3 Q CA -0.774 55.033 55.803 0.007 0.000 0.808 3 Q CB 2.400 31.142 28.738 0.006 0.000 1.327 3 Q HN 0.696 nan 8.270 nan 0.000 0.441 4 S N 0.837 116.539 115.700 0.004 0.000 2.569 4 S HA 0.608 5.057 4.470 -0.035 0.000 0.280 4 S C -0.523 174.077 174.600 0.001 0.000 1.111 4 S CA -0.890 57.312 58.200 0.003 0.000 0.887 4 S CB 2.341 65.543 63.200 0.003 0.000 1.095 4 S HN 0.366 nan 8.310 nan 0.000 0.476 5 Q N 1.011 120.810 119.800 -0.001 0.000 2.205 5 Q HA 0.503 4.822 4.340 -0.035 0.000 0.249 5 Q C 0.639 176.636 176.000 -0.004 0.000 0.948 5 Q CA -0.521 55.280 55.803 -0.003 0.000 0.895 5 Q CB 1.666 30.401 28.738 -0.005 0.000 1.249 5 Q HN 0.935 nan 8.270 nan 0.000 0.458 6 I N -2.577 117.990 120.570 -0.005 0.000 4.338 6 I HA 0.357 4.506 4.170 -0.035 0.000 0.329 6 I C -0.017 176.097 176.117 -0.006 0.000 1.378 6 I CA -0.266 61.031 61.300 -0.005 0.000 1.170 6 I CB 0.718 38.716 38.000 -0.004 0.000 1.206 6 I HN 0.218 nan 8.210 nan 0.000 0.432 7 N N 2.470 121.167 118.700 -0.006 0.000 2.491 7 N HA 0.281 5.000 4.740 -0.035 0.000 0.274 7 N C 0.933 176.438 175.510 -0.008 0.000 1.023 7 N CA -0.748 52.298 53.050 -0.006 0.000 0.902 7 N CB 1.474 39.958 38.487 -0.005 0.000 1.267 7 N HN 0.317 nan 8.380 nan 0.000 0.503 8 R N 2.764 123.258 120.500 -0.010 0.000 2.152 8 R HA -0.024 4.295 4.340 -0.035 0.000 0.232 8 R C 0.285 176.578 176.300 -0.011 0.000 1.117 8 R CA 0.912 57.005 56.100 -0.012 0.000 0.981 8 R CB -0.250 30.041 30.300 -0.015 0.000 0.870 8 R HN 0.344 nan 8.270 nan 0.000 0.451 9 N N 1.158 119.853 118.700 -0.008 0.000 2.364 9 N HA -0.083 4.636 4.740 -0.035 0.000 0.183 9 N C 1.615 177.122 175.510 -0.005 0.000 1.022 9 N CA 0.948 53.994 53.050 -0.006 0.000 0.883 9 N CB -0.071 38.413 38.487 -0.005 0.000 0.965 9 N HN 0.245 nan 8.380 nan 0.000 0.438 10 I N 1.088 121.655 120.570 -0.005 0.000 2.179 10 I HA -0.170 3.979 4.170 -0.035 0.000 0.242 10 I C 2.158 178.272 176.117 -0.005 0.000 1.088 10 I CA 1.096 62.394 61.300 -0.004 0.000 1.357 10 I CB -0.812 37.186 38.000 -0.004 0.000 1.051 10 I HN 0.089 nan 8.210 nan 0.000 0.409 11 R N 0.463 120.958 120.500 -0.008 0.000 2.115 11 R HA 0.038 4.357 4.340 -0.035 0.000 0.226 11 R C 2.289 178.584 176.300 -0.009 0.000 1.100 11 R CA 0.712 56.806 56.100 -0.010 0.000 0.980 11 R CB -0.452 29.839 30.300 -0.016 0.000 0.875 11 R HN 0.394 nan 8.270 nan 0.000 0.445 12 L N 0.515 121.733 121.223 -0.009 0.000 2.156 12 L HA -0.133 4.186 4.340 -0.035 0.000 0.208 12 L C 1.704 178.573 176.870 -0.001 0.000 1.095 12 L CA 0.942 55.778 54.840 -0.007 0.000 0.770 12 L CB -0.413 41.641 42.059 -0.009 0.000 0.914 12 L HN 0.016 nan 8.230 nan 0.000 0.439 13 D N 0.372 120.772 120.400 -0.001 0.000 2.104 13 D HA -0.200 4.419 4.640 -0.035 0.000 0.194 13 D C 2.061 178.363 176.300 0.003 0.000 0.994 13 D CA 1.122 55.122 54.000 0.001 0.000 0.830 13 D CB -0.199 40.601 40.800 0.000 0.000 0.959 13 D HN 0.116 nan 8.370 nan 0.000 0.452 14 L N 1.016 122.240 121.223 0.002 0.000 2.012 14 L HA -0.142 4.177 4.340 -0.035 0.000 0.210 14 L C 2.117 178.993 176.870 0.010 0.000 1.073 14 L CA 2.044 56.886 54.840 0.005 0.000 0.748 14 L CB -0.913 41.148 42.059 0.003 0.000 0.891 14 L HN -0.002 nan 8.230 nan 0.000 0.431 15 A N -0.640 122.186 122.820 0.010 0.000 1.917 15 A HA -0.266 4.033 4.320 -0.035 0.000 0.219 15 A C 2.009 179.609 177.584 0.028 0.000 1.182 15 A CA 2.112 54.161 52.037 0.021 0.000 0.633 15 A CB -0.968 18.041 19.000 0.015 0.000 0.819 15 A HN 0.595 nan 8.150 nan 0.000 0.448 16 D N -0.072 120.339 120.400 0.019 0.000 2.144 16 D HA -0.030 4.589 4.640 -0.035 0.000 0.199 16 D C 2.220 178.529 176.300 0.015 0.000 0.984 16 D CA 1.439 55.450 54.000 0.019 0.000 0.834 16 D CB -0.459 40.349 40.800 0.013 0.000 0.955 16 D HN 0.454 nan 8.370 nan 0.000 0.465 17 A N 0.892 123.719 122.820 0.011 0.000 1.898 17 A HA -0.123 4.176 4.320 -0.035 0.000 0.216 17 A C 2.380 179.967 177.584 0.006 0.000 1.181 17 A CA 0.776 52.817 52.037 0.006 0.000 0.620 17 A CB -0.724 18.279 19.000 0.005 0.000 0.819 17 A HN 0.163 nan 8.150 nan 0.000 0.442 18 I N -0.235 120.343 120.570 0.013 0.000 2.208 18 I HA -0.293 3.856 4.170 -0.035 0.000 0.245 18 I C 2.317 178.438 176.117 0.006 0.000 1.097 18 I CA 1.303 62.611 61.300 0.013 0.000 1.363 18 I CB -0.291 37.729 38.000 0.034 0.000 1.051 18 I HN 0.302 nan 8.210 nan 0.000 0.413 19 L N -0.420 120.816 121.223 0.023 0.000 2.141 19 L HA -0.196 4.123 4.340 -0.035 0.000 0.209 19 L C 2.464 179.327 176.870 -0.011 0.000 1.094 19 L CA 0.651 55.499 54.840 0.014 0.000 0.763 19 L CB -0.408 41.682 42.059 0.051 0.000 0.908 19 L HN 0.291 nan 8.230 nan 0.000 0.437 20 L N -0.755 120.466 121.223 -0.004 0.000 2.072 20 L HA -0.155 4.164 4.340 -0.035 0.000 0.205 20 L C 2.754 179.611 176.870 -0.020 0.000 1.079 20 L CA 1.840 56.674 54.840 -0.010 0.000 0.752 20 L CB -0.536 41.520 42.059 -0.004 0.000 0.906 20 L HN 0.173 nan 8.230 nan 0.000 0.436 21 S N -0.523 115.165 115.700 -0.020 0.000 2.359 21 S HA -0.321 4.128 4.470 -0.035 0.000 0.224 21 S C 2.252 176.825 174.600 -0.044 0.000 1.035 21 S CA 1.972 60.156 58.200 -0.026 0.000 1.018 21 S CB -0.424 62.764 63.200 -0.020 0.000 0.876 21 S HN 0.543 nan 8.310 nan 0.000 0.448 22 K N 0.451 120.812 120.400 -0.065 0.000 2.063 22 K HA -0.068 4.231 4.320 -0.035 0.000 0.208 22 K C 2.166 178.705 176.600 -0.102 0.000 1.048 22 K CA 1.355 57.575 56.287 -0.111 0.000 0.928 22 K CB -0.570 31.817 32.500 -0.189 0.000 0.713 22 K HN 0.435 nan 8.250 nan 0.000 0.442 23 A N 1.197 123.971 122.820 -0.076 0.000 1.929 23 A HA -0.117 4.182 4.320 -0.035 0.000 0.216 23 A C 1.860 179.418 177.584 -0.043 0.000 1.176 23 A CA 1.439 53.441 52.037 -0.058 0.000 0.628 23 A CB -0.293 18.685 19.000 -0.037 0.000 0.816 23 A HN 0.310 nan 8.150 nan 0.000 0.444 24 K N -0.087 120.292 120.400 -0.035 0.000 2.152 24 K HA -0.127 4.172 4.320 -0.035 0.000 0.206 24 K C 1.616 178.198 176.600 -0.030 0.000 1.048 24 K CA 1.648 57.919 56.287 -0.027 0.000 0.933 24 K CB -0.117 32.370 32.500 -0.022 0.000 0.721 24 K HN 0.405 nan 8.250 nan 0.000 0.447 25 K N 0.354 120.730 120.400 -0.039 0.000 2.426 25 K HA -0.041 4.258 4.320 -0.035 0.000 0.193 25 K C -0.241 176.332 176.600 -0.045 0.000 1.028 25 K CA 0.285 56.548 56.287 -0.039 0.000 1.047 25 K CB 0.298 32.772 32.500 -0.042 0.000 0.821 25 K HN 0.024 nan 8.250 nan 0.000 0.513 26 D N 0.786 121.155 120.400 -0.053 0.000 2.699 26 D HA -0.150 4.469 4.640 -0.035 0.000 0.239 26 D C -1.319 174.940 176.300 -0.068 0.000 1.136 26 D CA 0.387 54.354 54.000 -0.054 0.000 0.668 26 D CB -0.802 39.977 40.800 -0.035 0.000 1.060 26 D HN -0.071 nan 8.370 nan 0.000 0.429 27 L N 0.354 121.515 121.223 -0.102 0.000 2.375 27 L HA 0.619 4.938 4.340 -0.035 0.000 0.268 27 L C 1.034 177.795 176.870 -0.182 0.000 1.058 27 L CA -0.506 54.262 54.840 -0.121 0.000 0.803 27 L CB 1.550 43.531 42.059 -0.130 0.000 1.212 27 L HN 0.254 nan 8.230 nan 0.000 0.451 28 S N -0.362 115.247 115.700 -0.150 0.000 2.638 28 S HA 0.490 4.939 4.470 -0.035 0.000 0.298 28 S C 0.827 175.315 174.600 -0.186 0.000 1.111 28 S CA -0.494 57.610 58.200 -0.160 0.000 1.027 28 S CB 0.626 63.805 63.200 -0.034 0.000 1.064 28 S HN 0.337 nan 8.310 nan 0.000 0.525 29 F N 0.940 120.892 119.950 0.004 0.000 2.234 29 F HA 0.096 4.598 4.527 -0.042 0.000 0.299 29 F C 2.736 178.541 175.800 0.008 0.000 1.087 29 F CA 1.219 59.222 58.000 0.004 0.000 1.340 29 F CB -0.918 38.082 39.000 0.001 0.000 1.031 29 F HN 0.794 nan 8.300 nan 0.000 0.500 30 A N 0.389 123.311 122.820 0.170 0.000 1.902 30 A HA -0.229 4.070 4.320 -0.035 0.000 0.217 30 A C 2.205 179.829 177.584 0.066 0.000 1.181 30 A CA 1.816 53.915 52.037 0.103 0.000 0.623 30 A CB -0.873 18.172 19.000 0.074 0.000 0.818 30 A HN 0.534 nan 8.150 nan 0.000 0.443 31 E N -0.169 120.053 120.200 0.037 0.000 2.208 31 E HA -0.103 4.226 4.350 -0.035 0.000 0.193 31 E C 1.755 178.366 176.600 0.019 0.000 0.988 31 E CA 1.034 57.444 56.400 0.017 0.000 0.828 31 E CB -0.353 29.344 29.700 -0.005 0.000 0.763 31 E HN 0.617 nan 8.360 nan 0.000 0.478 32 I N 1.524 122.108 120.570 0.023 0.000 2.315 32 I HA -0.169 3.980 4.170 -0.035 0.000 0.248 32 I C 2.520 178.674 176.117 0.061 0.000 1.117 32 I CA 1.152 62.472 61.300 0.033 0.000 1.404 32 I CB -0.133 37.889 38.000 0.036 0.000 1.071 32 I HN 0.229 nan 8.210 nan 0.000 0.419 33 A N -0.508 122.362 122.820 0.083 0.000 2.123 33 A HA -0.091 4.208 4.320 -0.035 0.000 0.214 33 A C 0.864 178.484 177.584 0.059 0.000 1.152 33 A CA 0.106 52.193 52.037 0.083 0.000 0.728 33 A CB -0.507 18.553 19.000 0.100 0.000 0.814 33 A HN 0.365 nan 8.150 nan 0.000 0.464 34 D N -0.802 119.627 120.400 0.047 0.000 2.487 34 D HA 0.347 4.966 4.640 -0.035 0.000 0.243 34 D C 1.288 177.605 176.300 0.028 0.000 1.154 34 D CA 1.774 55.794 54.000 0.033 0.000 0.876 34 D CB 0.108 40.923 40.800 0.026 0.000 1.161 34 D HN 0.514 nan 8.370 nan 0.000 0.478 35 G N 2.429 111.244 108.800 0.024 0.000 2.195 35 G HA2 -0.328 3.611 3.960 -0.035 0.000 0.246 35 G HA3 -0.328 3.611 3.960 -0.035 0.000 0.246 35 G C 1.106 176.019 174.900 0.023 0.000 0.984 35 G CA 0.784 45.896 45.100 0.020 0.000 0.633 35 G HN 0.760 nan 8.290 nan 0.000 0.525 36 T N -1.980 112.593 114.554 0.032 0.000 3.054 36 T HA 0.411 4.740 4.350 -0.035 0.000 0.259 36 T C 2.535 177.250 174.700 0.026 0.000 1.092 36 T CA 1.728 63.850 62.100 0.037 0.000 1.121 36 T CB 0.170 69.074 68.868 0.060 0.000 0.912 36 T HN 2.196 nan 8.240 nan 0.000 0.489 37 G N 1.205 110.016 108.800 0.019 0.000 2.162 37 G HA2 -0.199 3.740 3.960 -0.035 0.000 0.260 37 G HA3 -0.199 3.740 3.960 -0.035 0.000 0.260 37 G C -0.113 174.786 174.900 -0.001 0.000 0.976 37 G CA 0.392 45.495 45.100 0.005 0.000 0.655 37 G HN 0.643 nan 8.290 nan 0.000 0.533 38 L N 0.068 121.305 121.223 0.024 0.000 2.342 38 L HA 0.812 5.131 4.340 -0.035 0.000 0.271 38 L C 0.934 177.842 176.870 0.064 0.000 1.008 38 L CA -0.842 54.015 54.840 0.029 0.000 0.818 38 L CB 1.893 44.005 42.059 0.089 0.000 1.296 38 L HN 0.247 nan 8.230 nan 0.000 0.427 39 A N 0.921 123.777 122.820 0.061 0.000 2.483 39 A HA 0.046 4.345 4.320 -0.035 0.000 0.238 39 A C 1.118 178.766 177.584 0.106 0.000 1.070 39 A CA -0.006 52.072 52.037 0.067 0.000 0.770 39 A CB 0.257 19.288 19.000 0.052 0.000 1.008 39 A HN 0.963 nan 8.150 nan 0.000 0.497 40 E N 1.662 121.905 120.200 0.071 0.000 2.160 40 E HA -0.202 4.127 4.350 -0.035 0.000 0.195 40 E C 2.001 178.620 176.600 0.032 0.000 0.991 40 E CA 1.336 57.776 56.400 0.067 0.000 0.810 40 E CB -0.114 29.622 29.700 0.060 0.000 0.742 40 E HN 0.819 nan 8.360 nan 0.000 0.466 41 A N 0.407 123.241 122.820 0.024 0.000 1.930 41 A HA -0.166 4.133 4.320 -0.035 0.000 0.217 41 A C 1.916 179.503 177.584 0.004 0.000 1.175 41 A CA 1.095 53.122 52.037 -0.016 0.000 0.627 41 A CB -0.715 18.280 19.000 -0.009 0.000 0.815 41 A HN 0.477 nan 8.150 nan 0.000 0.443 42 F N 0.455 120.383 119.950 -0.036 0.000 2.128 42 F HA -0.100 4.429 4.527 0.004 0.000 0.295 42 F C 2.213 178.003 175.800 -0.016 0.000 1.100 42 F CA 1.823 59.810 58.000 -0.022 0.000 1.260 42 F CB -0.174 38.818 39.000 -0.014 0.000 1.009 42 F HN 0.020 nan 8.300 nan 0.000 0.476 43 V N -0.149 119.809 119.914 0.073 0.000 2.343 43 V HA -0.303 3.796 4.120 -0.035 0.000 0.247 43 V C 2.304 178.357 176.094 -0.067 0.000 1.051 43 V CA 2.382 64.695 62.300 0.021 0.000 1.036 43 V CB -1.154 30.739 31.823 0.117 0.000 0.654 43 V HN 0.418 nan 8.190 nan 0.000 0.451 44 T N 0.497 115.001 114.554 -0.082 0.000 2.746 44 T HA -0.167 4.162 4.350 -0.035 0.000 0.267 44 T C 2.075 176.638 174.700 -0.228 0.000 1.039 44 T CA 1.642 63.628 62.100 -0.189 0.000 1.142 44 T CB -0.446 68.175 68.868 -0.412 0.000 0.866 44 T HN 0.572 nan 8.240 nan 0.000 0.444 45 A N 1.384 124.050 122.820 -0.256 0.000 1.933 45 A HA 0.139 4.438 4.320 -0.035 0.000 0.218 45 A C 2.625 180.051 177.584 -0.262 0.000 1.175 45 A CA 1.841 53.722 52.037 -0.260 0.000 0.628 45 A CB -1.042 17.791 19.000 -0.279 0.000 0.814 45 A HN 0.512 nan 8.150 nan 0.000 0.444 46 A N -0.020 122.599 122.820 -0.335 0.000 1.873 46 A HA -0.036 4.263 4.320 -0.035 0.000 0.215 46 A C 2.125 179.640 177.584 -0.115 0.000 1.186 46 A CA 1.425 53.314 52.037 -0.246 0.000 0.616 46 A CB -0.678 18.172 19.000 -0.251 0.000 0.823 46 A HN 0.480 nan 8.150 nan 0.000 0.442 47 L N -0.659 120.525 121.223 -0.066 0.000 2.081 47 L HA -0.186 4.133 4.340 -0.035 0.000 0.212 47 L C 1.791 178.659 176.870 -0.003 0.000 1.080 47 L CA 1.038 55.881 54.840 0.006 0.000 0.754 47 L CB -0.568 41.551 42.059 0.101 0.000 0.893 47 L HN 0.350 nan 8.230 nan 0.000 0.433 48 L N -0.255 120.939 121.223 -0.047 0.000 2.645 48 L HA 0.189 4.508 4.340 -0.035 0.000 0.234 48 L C 1.305 178.140 176.870 -0.058 0.000 1.165 48 L CA 0.424 55.235 54.840 -0.048 0.000 0.944 48 L CB -0.386 41.620 42.059 -0.089 0.000 1.149 48 L HN 0.500 nan 8.230 nan 0.000 0.446 49 G N -0.153 108.609 108.800 -0.063 0.000 2.141 49 G HA2 -0.237 3.702 3.960 -0.035 0.000 0.242 49 G HA3 -0.237 3.702 3.960 -0.035 0.000 0.242 49 G C 0.727 175.585 174.900 -0.071 0.000 0.982 49 G CA -0.026 45.040 45.100 -0.056 0.000 0.662 49 G HN 0.370 nan 8.290 nan 0.000 0.527 50 Q N -0.817 118.920 119.800 -0.105 0.000 2.189 50 Q HA 0.268 4.587 4.340 -0.035 0.000 0.223 50 Q C 0.778 176.697 176.000 -0.135 0.000 0.828 50 Q CA 0.621 56.361 55.803 -0.104 0.000 0.967 50 Q CB 0.882 29.555 28.738 -0.109 0.000 1.139 50 Q HN 0.649 nan 8.270 nan 0.000 0.497 51 Q N -0.566 119.118 119.800 -0.193 0.000 2.553 51 Q HA 0.731 5.050 4.340 -0.035 0.000 0.293 51 Q C -1.287 174.628 176.000 -0.142 0.000 1.038 51 Q CA -0.689 54.975 55.803 -0.231 0.000 0.777 51 Q CB 2.053 30.380 28.738 -0.685 0.000 1.487 51 Q HN 0.053 nan 8.270 nan 0.000 0.426 52 A N 1.164 123.970 122.820 -0.024 0.000 2.317 52 A HA 0.730 5.029 4.320 -0.035 0.000 0.327 52 A C -0.642 177.014 177.584 0.119 0.000 1.178 52 A CA -0.518 51.541 52.037 0.038 0.000 0.817 52 A CB 0.546 19.588 19.000 0.069 0.000 1.189 52 A HN 0.555 nan 8.150 nan 0.000 0.489 53 L N 2.940 124.217 121.223 0.089 0.000 2.334 53 L HA 0.364 4.683 4.340 -0.035 0.000 0.277 53 L C -2.029 174.908 176.870 0.112 0.000 1.075 53 L CA -1.941 52.988 54.840 0.148 0.000 0.804 53 L CB 1.488 43.602 42.059 0.091 0.000 1.174 53 L HN 0.478 nan 8.230 nan 0.000 0.438 54 P HA 0.024 nan 4.420 nan 0.000 0.270 54 P C 0.104 177.434 177.300 0.050 0.000 1.223 54 P CA -0.146 62.992 63.100 0.064 0.000 0.785 54 P CB 0.731 32.459 31.700 0.047 0.000 0.923 55 A N 1.646 124.486 122.820 0.034 0.000 1.933 55 A HA -0.208 4.091 4.320 -0.035 0.000 0.218 55 A C 1.686 179.286 177.584 0.027 0.000 1.175 55 A CA 1.907 53.960 52.037 0.028 0.000 0.628 55 A CB -1.187 17.825 19.000 0.020 0.000 0.814 55 A HN 0.485 nan 8.150 nan 0.000 0.444 56 D N -0.062 120.353 120.400 0.025 0.000 2.144 56 D HA 0.004 4.623 4.640 -0.035 0.000 0.200 56 D C 2.207 178.524 176.300 0.029 0.000 0.978 56 D CA 1.437 55.450 54.000 0.022 0.000 0.833 56 D CB -0.395 40.415 40.800 0.017 0.000 0.961 56 D HN 0.423 nan 8.370 nan 0.000 0.470 57 A N 0.910 123.753 122.820 0.040 0.000 1.969 57 A HA 0.032 4.332 4.320 -0.035 0.000 0.218 57 A C 2.275 179.888 177.584 0.049 0.000 1.169 57 A CA 1.812 53.880 52.037 0.051 0.000 0.635 57 A CB -0.533 18.514 19.000 0.077 0.000 0.810 57 A HN 0.216 nan 8.150 nan 0.000 0.445 58 A N -0.206 122.641 122.820 0.045 0.000 1.933 58 A HA -0.137 4.162 4.320 -0.035 0.000 0.218 58 A C 2.251 179.851 177.584 0.027 0.000 1.175 58 A CA 1.456 53.514 52.037 0.036 0.000 0.628 58 A CB -0.400 18.620 19.000 0.033 0.000 0.814 58 A HN 0.531 nan 8.150 nan 0.000 0.444 59 R N -1.129 119.386 120.500 0.024 0.000 2.090 59 R HA -0.016 4.303 4.340 -0.035 0.000 0.228 59 R C 1.820 178.131 176.300 0.018 0.000 1.110 59 R CA 0.931 57.042 56.100 0.018 0.000 0.973 59 R CB -0.370 29.939 30.300 0.015 0.000 0.869 59 R HN 0.369 nan 8.270 nan 0.000 0.440 60 L N 0.318 121.554 121.223 0.021 0.000 1.976 60 L HA -0.165 4.154 4.340 -0.035 0.000 0.209 60 L C 2.541 179.423 176.870 0.021 0.000 1.071 60 L CA 1.621 56.474 54.840 0.021 0.000 0.746 60 L CB -1.264 40.809 42.059 0.024 0.000 0.890 60 L HN 0.097 nan 8.230 nan 0.000 0.432 61 V N -2.387 117.544 119.914 0.028 0.000 2.515 61 V HA -0.038 4.061 4.120 -0.035 0.000 0.250 61 V C 2.264 178.368 176.094 0.017 0.000 1.058 61 V CA 1.703 64.019 62.300 0.027 0.000 1.064 61 V CB -1.568 30.278 31.823 0.039 0.000 0.675 61 V HN 0.366 nan 8.190 nan 0.000 0.461 62 G N -0.213 108.597 108.800 0.016 0.000 2.422 62 G HA2 -0.051 3.888 3.960 -0.035 0.000 0.218 62 G HA3 -0.051 3.888 3.960 -0.035 0.000 0.218 62 G C 1.717 176.621 174.900 0.006 0.000 1.140 62 G CA 1.030 46.137 45.100 0.011 0.000 0.775 62 G HN 0.876 nan 8.290 nan 0.000 0.545 63 A N 1.119 123.943 122.820 0.007 0.000 1.877 63 A HA -0.011 4.288 4.320 -0.035 0.000 0.216 63 A C 2.301 179.885 177.584 0.000 0.000 1.186 63 A CA 1.897 53.936 52.037 0.004 0.000 0.620 63 A CB -0.329 18.674 19.000 0.005 0.000 0.822 63 A HN 0.369 nan 8.150 nan 0.000 0.443 64 K N -0.620 119.780 120.400 0.000 0.000 2.148 64 K HA 0.068 4.367 4.320 -0.035 0.000 0.204 64 K C 1.306 177.898 176.600 -0.013 0.000 1.050 64 K CA 1.064 57.347 56.287 -0.006 0.000 0.942 64 K CB -0.229 32.268 32.500 -0.006 0.000 0.724 64 K HN 0.430 nan 8.250 nan 0.000 0.446 65 L N 0.656 121.873 121.223 -0.011 0.000 2.592 65 L HA 0.051 4.370 4.340 -0.035 0.000 0.227 65 L C -0.239 176.624 176.870 -0.011 0.000 1.127 65 L CA -0.135 54.695 54.840 -0.016 0.000 0.884 65 L CB -0.113 41.939 42.059 -0.012 0.000 1.065 65 L HN 0.182 nan 8.230 nan 0.000 0.457 66 D N 1.155 121.551 120.400 -0.007 0.000 2.697 66 D HA -0.190 4.429 4.640 -0.035 0.000 0.238 66 D C -0.210 176.088 176.300 -0.003 0.000 1.152 66 D CA 0.612 54.610 54.000 -0.005 0.000 0.666 66 D CB -0.803 39.993 40.800 -0.007 0.000 1.037 66 D HN 0.140 nan 8.370 nan 0.000 0.423 67 L N 0.721 121.944 121.223 0.000 0.000 2.395 67 L HA 0.298 4.617 4.340 -0.035 0.000 0.269 67 L C 1.258 178.129 176.870 0.002 0.000 1.133 67 L CA -0.825 54.017 54.840 0.002 0.000 0.812 67 L CB 0.673 42.735 42.059 0.005 0.000 1.125 67 L HN 0.166 nan 8.230 nan 0.000 0.452 68 D N 0.718 121.119 120.400 0.002 0.000 2.377 68 D HA 0.000 4.619 4.640 -0.035 0.000 0.245 68 D C 0.659 176.961 176.300 0.004 0.000 1.196 68 D CA -0.434 53.567 54.000 0.002 0.000 0.962 68 D CB 0.715 41.516 40.800 0.002 0.000 1.127 68 D HN 0.343 nan 8.370 nan 0.000 0.471 69 E N 0.111 120.313 120.200 0.004 0.000 2.110 69 E HA -0.153 4.176 4.350 -0.035 0.000 0.193 69 E C 1.293 177.895 176.600 0.005 0.000 0.988 69 E CA 1.082 57.484 56.400 0.004 0.000 0.804 69 E CB -0.277 29.426 29.700 0.004 0.000 0.745 69 E HN 0.532 nan 8.360 nan 0.000 0.458 70 D N 0.171 120.573 120.400 0.004 0.000 2.149 70 D HA -0.082 4.537 4.640 -0.035 0.000 0.198 70 D C 1.972 178.275 176.300 0.004 0.000 0.990 70 D CA 1.124 55.127 54.000 0.004 0.000 0.839 70 D CB -0.121 40.680 40.800 0.003 0.000 0.948 70 D HN -0.016 nan 8.370 nan 0.000 0.460 71 S N -0.376 115.326 115.700 0.004 0.000 2.387 71 S HA -0.001 4.448 4.470 -0.035 0.000 0.226 71 S C 2.071 176.675 174.600 0.007 0.000 1.026 71 S CA 0.283 58.486 58.200 0.005 0.000 0.972 71 S CB -0.047 63.156 63.200 0.005 0.000 0.814 71 S HN 0.244 nan 8.310 nan 0.000 0.477 72 I N 1.104 121.679 120.570 0.008 0.000 2.286 72 I HA -0.170 3.979 4.170 -0.035 0.000 0.248 72 I C 2.223 178.347 176.117 0.011 0.000 1.115 72 I CA 0.718 62.025 61.300 0.011 0.000 1.392 72 I CB -0.214 37.793 38.000 0.011 0.000 1.065 72 I HN 0.232 nan 8.210 nan 0.000 0.418 73 L N 0.538 121.767 121.223 0.009 0.000 2.056 73 L HA -0.168 4.151 4.340 -0.035 0.000 0.207 73 L C 2.272 179.147 176.870 0.008 0.000 1.078 73 L CA 1.795 56.641 54.840 0.009 0.000 0.749 73 L CB -0.454 41.609 42.059 0.007 0.000 0.901 73 L HN 0.132 nan 8.230 nan 0.000 0.433 74 L N -1.203 120.024 121.223 0.006 0.000 2.083 74 L HA -0.242 4.077 4.340 -0.035 0.000 0.209 74 L C 2.398 179.271 176.870 0.004 0.000 1.083 74 L CA 1.096 55.938 54.840 0.004 0.000 0.752 74 L CB -0.452 41.608 42.059 0.002 0.000 0.899 74 L HN 0.312 nan 8.230 nan 0.000 0.433 75 L N -0.987 120.240 121.223 0.006 0.000 2.362 75 L HA -0.131 4.188 4.340 -0.035 0.000 0.219 75 L C 1.297 178.175 176.870 0.012 0.000 1.134 75 L CA 0.516 55.359 54.840 0.005 0.000 0.807 75 L CB -0.260 41.805 42.059 0.010 0.000 0.927 75 L HN 0.382 nan 8.230 nan 0.000 0.447 79 P HA 0.200 nan 4.420 nan 0.000 0.279 79 P C -1.014 176.278 177.300 -0.013 0.000 1.252 79 P CA -0.557 62.534 63.100 -0.015 0.000 0.811 79 P CB 1.494 33.177 31.700 -0.029 0.000 1.035 80 L N 3.161 124.375 121.223 -0.014 0.000 2.334 80 L HA 0.222 4.541 4.340 -0.035 0.000 0.286 80 L C 0.530 177.387 176.870 -0.020 0.000 1.108 80 L CA -0.109 54.722 54.840 -0.015 0.000 0.875 80 L CB -0.936 41.116 42.059 -0.012 0.000 1.246 80 L HN 0.400 nan 8.230 nan 0.000 0.439 81 R N 3.065 123.551 120.500 -0.023 0.000 2.615 81 R HA 0.626 4.945 4.340 -0.035 0.000 0.270 81 R C 0.052 176.335 176.300 -0.030 0.000 1.081 81 R CA 0.066 56.148 56.100 -0.031 0.000 1.154 81 R CB 0.870 31.150 30.300 -0.033 0.000 1.063 81 R HN 0.847 nan 8.270 nan 0.000 0.519 82 G N 0.130 108.909 108.800 -0.035 0.000 2.588 82 G HA2 -0.098 3.841 3.960 -0.035 0.000 0.239 82 G HA3 -0.098 3.841 3.960 -0.035 0.000 0.239 82 G C 0.092 174.972 174.900 -0.032 0.000 1.275 82 G CA -0.464 44.616 45.100 -0.032 0.000 1.181 82 G HN 0.839 nan 8.290 nan 0.000 0.595 83 C N 1.431 120.709 119.300 -0.037 0.000 2.696 83 C HA 0.609 5.048 4.460 -0.035 0.000 0.264 83 C C 1.176 176.150 174.990 -0.027 0.000 1.288 83 C CA -0.537 58.459 59.018 -0.036 0.000 1.717 83 C CB -1.293 26.418 27.740 -0.049 0.000 1.893 83 C HN 0.577 nan 8.230 nan 0.000 0.577 84 I N 2.636 123.191 120.570 -0.025 0.000 2.342 84 I HA 0.196 4.345 4.170 -0.035 0.000 0.291 84 I C 1.295 177.400 176.117 -0.020 0.000 1.010 84 I CA 0.179 61.466 61.300 -0.021 0.000 1.308 84 I CB 0.984 38.968 38.000 -0.026 0.000 1.400 84 I HN 0.154 nan 8.210 nan 0.000 0.488 85 D N 3.952 124.342 120.400 -0.016 0.000 2.092 85 D HA -0.235 4.384 4.640 -0.035 0.000 0.193 85 D C 0.550 176.839 176.300 -0.018 0.000 0.994 85 D CA 1.723 55.714 54.000 -0.014 0.000 0.828 85 D CB 0.263 41.056 40.800 -0.010 0.000 0.963 85 D HN 0.562 nan 8.370 nan 0.000 0.450 86 D N -1.637 118.749 120.400 -0.023 0.000 2.714 86 D HA 0.250 4.869 4.640 -0.035 0.000 0.264 86 D C 0.063 176.340 176.300 -0.038 0.000 1.231 86 D CA -0.310 53.675 54.000 -0.025 0.000 0.802 86 D CB -0.126 40.662 40.800 -0.021 0.000 1.319 86 D HN 0.205 nan 8.370 nan 0.000 0.528 87 R N 0.122 120.597 120.500 -0.040 0.000 1.732 87 R HA -0.215 4.104 4.340 -0.035 0.000 0.091 87 R C 0.140 176.372 176.300 -0.114 0.000 0.933 87 R CA 1.600 57.669 56.100 -0.052 0.000 1.938 87 R CB -1.208 29.071 30.300 -0.034 0.000 0.530 87 R HN 0.331 nan 8.270 nan 0.000 0.704 88 I N 2.647 123.120 120.570 -0.161 0.000 2.354 88 I HA 0.321 4.470 4.170 -0.035 0.000 0.292 88 I C -2.049 173.977 176.117 -0.152 0.000 0.989 88 I CA -3.052 58.057 61.300 -0.319 0.000 1.188 88 I CB 0.724 38.529 38.000 -0.324 0.000 1.342 88 I HN -0.046 nan 8.210 nan 0.000 0.457 89 P HA 0.155 nan 4.420 nan 0.000 0.269 89 P C 0.881 178.234 177.300 0.088 0.000 1.209 89 P CA -0.015 63.101 63.100 0.026 0.000 0.776 89 P CB 0.502 32.255 31.700 0.087 0.000 0.876 90 T N -2.545 112.038 114.554 0.048 0.000 3.040 90 T HA 0.039 4.368 4.350 -0.035 0.000 0.252 90 T C 0.481 175.208 174.700 0.045 0.000 1.064 90 T CA 0.107 62.221 62.100 0.023 0.000 1.110 90 T CB -0.525 68.342 68.868 -0.001 0.000 0.921 90 T HN 0.330 nan 8.240 nan 0.000 0.480 91 D N 2.692 123.138 120.400 0.075 0.000 2.390 91 D HA 0.236 4.855 4.640 -0.035 0.000 0.249 91 D C -1.560 174.820 176.300 0.133 0.000 1.144 91 D CA -1.975 52.074 54.000 0.082 0.000 0.880 91 D CB 1.452 42.300 40.800 0.079 0.000 1.182 91 D HN -0.047 nan 8.370 nan 0.000 0.451 92 P HA -0.087 nan 4.420 nan 0.000 0.215 92 P C 0.114 177.519 177.300 0.175 0.000 1.153 92 P CA 0.989 64.170 63.100 0.134 0.000 0.853 92 P CB 0.050 31.794 31.700 0.073 0.000 0.788 96 R N 0.707 121.266 120.500 0.099 0.000 2.159 96 R HA -0.056 4.263 4.340 -0.035 0.000 0.237 96 R C 1.534 177.673 176.300 -0.269 0.000 1.131 96 R CA 1.721 57.759 56.100 -0.103 0.000 0.982 96 R CB -1.118 29.064 30.300 -0.196 0.000 0.868 96 R HN 0.414 nan 8.270 nan 0.000 0.453 97 F N -0.919 119.018 119.950 -0.022 0.000 2.259 97 F HA -0.136 4.375 4.527 -0.027 0.000 0.298 97 F C 2.279 178.041 175.800 -0.064 0.000 1.088 97 F CA 0.818 58.804 58.000 -0.023 0.000 1.358 97 F CB -0.688 38.314 39.000 0.003 0.000 1.040 97 F HN 0.012 nan 8.300 nan 0.000 0.505 98 Y N 1.245 121.480 120.300 -0.108 0.000 2.181 98 Y HA -0.126 4.403 4.550 -0.035 0.000 0.288 98 Y C 1.589 177.308 175.900 -0.302 0.000 1.146 98 Y CA 1.192 59.148 58.100 -0.240 0.000 1.164 98 Y CB -0.552 37.668 38.460 -0.400 0.000 0.982 98 Y HN 0.100 nan 8.280 nan 0.000 0.515 102 Q N 0.245 119.819 119.800 -0.376 0.000 2.170 102 Q HA -0.019 4.300 4.340 -0.035 0.000 0.203 102 Q C 1.935 177.822 176.000 -0.187 0.000 0.976 102 Q CA 2.086 57.716 55.803 -0.289 0.000 0.858 102 Q CB 0.049 28.619 28.738 -0.280 0.000 0.907 102 Q HN 0.522 nan 8.270 nan 0.000 0.433 103 V N -1.092 118.709 119.914 -0.189 0.000 2.379 103 V HA -0.156 3.943 4.120 -0.035 0.000 0.243 103 V C 1.181 177.036 176.094 -0.397 0.000 1.035 103 V CA 1.342 63.458 62.300 -0.305 0.000 1.035 103 V CB -0.346 31.254 31.823 -0.371 0.000 0.673 103 V HN 0.238 nan 8.190 nan 0.000 0.457 104 Y N 0.513 120.769 120.300 -0.073 0.000 2.467 104 Y HA 0.390 4.918 4.550 -0.036 0.000 0.250 104 Y C 2.163 178.030 175.900 -0.055 0.000 1.155 104 Y CA 0.210 58.278 58.100 -0.054 0.000 1.249 104 Y CB -0.170 38.264 38.460 -0.043 0.000 1.146 104 Y HN 0.188 nan 8.280 nan 0.000 0.524 105 G N 0.094 108.912 108.800 0.031 0.000 2.418 105 G HA2 -0.279 3.660 3.960 -0.035 0.000 0.217 105 G HA3 -0.279 3.660 3.960 -0.035 0.000 0.217 105 G C 1.782 176.686 174.900 0.006 0.000 1.158 105 G CA 1.758 46.860 45.100 0.002 0.000 0.771 105 G HN 0.423 nan 8.290 nan 0.000 0.545 106 T N -1.716 112.838 114.554 0.000 0.000 2.904 106 T HA -0.068 4.261 4.350 -0.035 0.000 0.267 106 T C 2.309 177.024 174.700 0.025 0.000 1.059 106 T CA 1.872 63.977 62.100 0.008 0.000 1.137 106 T CB -0.627 68.242 68.868 0.001 0.000 0.879 106 T HN 0.137 nan 8.240 nan 0.000 0.467 107 T N 2.460 117.045 114.554 0.052 0.000 2.746 107 T HA 0.086 4.415 4.350 -0.035 0.000 0.267 107 T C 1.871 176.607 174.700 0.061 0.000 1.039 107 T CA 1.192 63.343 62.100 0.085 0.000 1.142 107 T CB -0.524 68.461 68.868 0.195 0.000 0.866 107 T HN 0.291 nan 8.240 nan 0.000 0.444 108 L N 0.698 121.953 121.223 0.054 0.000 2.046 108 L HA -0.099 4.220 4.340 -0.035 0.000 0.208 108 L C 2.692 179.531 176.870 -0.052 0.000 1.077 108 L CA 1.399 56.243 54.840 0.008 0.000 0.747 108 L CB -0.471 41.592 42.059 0.006 0.000 0.896 108 L HN 0.214 nan 8.230 nan 0.000 0.432 109 K N 0.443 120.800 120.400 -0.070 0.000 2.009 109 K HA -0.237 4.062 4.320 -0.035 0.000 0.210 109 K C 2.133 178.608 176.600 -0.209 0.000 1.049 109 K CA 1.644 57.819 56.287 -0.186 0.000 0.929 109 K CB -0.167 32.289 32.500 -0.073 0.000 0.714 109 K HN 0.267 nan 8.250 nan 0.000 0.440 110 A N 1.201 124.004 122.820 -0.029 0.000 1.902 110 A HA -0.112 4.187 4.320 -0.035 0.000 0.217 110 A C 2.131 179.735 177.584 0.033 0.000 1.181 110 A CA 1.355 53.418 52.037 0.044 0.000 0.623 110 A CB -0.511 18.521 19.000 0.053 0.000 0.818 110 A HN 0.356 nan 8.150 nan 0.000 0.443 111 L N -0.832 120.400 121.223 0.014 0.000 2.179 111 L HA -0.071 4.248 4.340 -0.035 0.000 0.208 111 L C 2.429 179.335 176.870 0.060 0.000 1.096 111 L CA 0.475 55.334 54.840 0.032 0.000 0.779 111 L CB -0.399 41.680 42.059 0.033 0.000 0.922 111 L HN 0.224 nan 8.230 nan 0.000 0.443 112 V N -0.510 119.418 119.914 0.023 0.000 2.343 112 V HA -0.286 3.813 4.120 -0.035 0.000 0.247 112 V C 2.553 178.723 176.094 0.125 0.000 1.051 112 V CA 1.616 63.978 62.300 0.103 0.000 1.036 112 V CB -0.695 31.067 31.823 -0.103 0.000 0.654 112 V HN 0.449 nan 8.190 nan 0.000 0.451 113 H N -0.152 118.984 119.070 0.110 0.000 2.357 113 H HA -0.142 4.393 4.556 -0.035 0.000 0.301 113 H C 2.323 177.676 175.328 0.042 0.000 1.082 113 H CA 1.844 57.943 56.048 0.084 0.000 1.342 113 H CB -0.169 29.635 29.762 0.071 0.000 1.389 113 H HN 0.576 nan 8.280 nan 0.000 0.511 114 E N 1.107 121.386 120.200 0.133 0.000 2.106 114 E HA -0.128 4.201 4.350 -0.035 0.000 0.192 114 E C 1.732 178.305 176.600 -0.045 0.000 0.984 114 E CA 1.052 57.476 56.400 0.040 0.000 0.806 114 E CB 0.224 29.939 29.700 0.025 0.000 0.750 114 E HN 0.354 nan 8.360 nan 0.000 0.458 115 K N -1.251 119.089 120.400 -0.100 0.000 2.211 115 K HA 0.026 4.325 4.320 -0.035 0.000 0.201 115 K C 1.378 177.594 176.600 -0.640 0.000 1.052 115 K CA 0.755 56.820 56.287 -0.371 0.000 0.973 115 K CB 0.229 32.431 32.500 -0.496 0.000 0.766 115 K HN 0.136 nan 8.250 nan 0.000 0.466 116 F N -0.468 119.316 119.950 -0.276 0.000 2.549 116 F HA 0.276 4.784 4.527 -0.033 0.000 0.275 116 F C 1.105 176.634 175.800 -0.453 0.000 0.990 116 F CA 0.357 57.993 58.000 -0.607 0.000 1.274 116 F CB 0.936 39.182 39.000 -1.256 0.000 1.064 116 F HN 0.089 nan 8.300 nan 0.000 0.715 117 G N -0.057 108.763 108.800 0.033 0.000 2.334 117 G HA2 -0.009 3.930 3.960 -0.035 0.000 0.315 117 G HA3 -0.009 3.930 3.960 -0.035 0.000 0.315 117 G C -1.868 173.270 174.900 0.396 0.000 1.284 117 G CA -0.981 44.245 45.100 0.210 0.000 0.985 117 G HN -0.030 nan 8.290 nan 0.000 0.504 118 D N 0.453 121.006 120.400 0.255 0.000 2.414 118 D HA 0.579 5.198 4.640 -0.035 0.000 0.242 118 D C 0.962 177.466 176.300 0.341 0.000 1.129 118 D CA 2.326 56.423 54.000 0.161 0.000 0.885 118 D CB 0.888 41.692 40.800 0.006 0.000 1.198 118 D HN 1.874 nan 8.370 nan 0.000 0.437 119 G N 1.305 110.311 108.800 0.343 0.000 2.250 119 G HA2 0.144 4.083 3.960 -0.035 0.000 0.252 119 G HA3 0.144 4.083 3.960 -0.035 0.000 0.252 119 G C -0.894 174.163 174.900 0.262 0.000 1.325 119 G CA -0.200 45.037 45.100 0.227 0.000 1.091 119 G HN 0.844 nan 8.290 nan 0.000 0.476 120 I N -2.493 118.156 120.570 0.131 0.000 3.074 120 I HA 0.802 4.951 4.170 -0.035 0.000 0.310 120 I C -0.709 175.436 176.117 0.046 0.000 1.153 120 I CA -1.613 59.731 61.300 0.074 0.000 0.993 120 I CB 2.136 40.142 38.000 0.009 0.000 1.237 120 I HN 0.435 nan 8.210 nan 0.000 0.443 121 I N 2.458 123.010 120.570 -0.030 0.000 2.315 121 I HA 0.248 4.397 4.170 -0.035 0.000 0.291 121 I C 0.708 176.798 176.117 -0.045 0.000 1.006 121 I CA 0.097 61.356 61.300 -0.070 0.000 1.265 121 I CB 1.077 39.008 38.000 -0.114 0.000 1.387 121 I HN 0.716 nan 8.210 nan 0.000 0.475 122 S N 4.394 120.082 115.700 -0.020 0.000 2.572 122 S HA 0.361 4.810 4.470 -0.035 0.000 0.279 122 S C 0.948 175.511 174.600 -0.061 0.000 1.341 122 S CA -0.046 58.139 58.200 -0.025 0.000 1.043 122 S CB 0.858 64.067 63.200 0.014 0.000 0.887 122 S HN 0.740 nan 8.310 nan 0.000 0.516 123 A N 4.620 127.332 122.820 -0.180 0.000 2.387 123 A HA 0.330 4.629 4.320 -0.035 0.000 0.234 123 A C 1.137 178.606 177.584 -0.192 0.000 1.253 123 A CA -0.173 51.601 52.037 -0.439 0.000 0.894 123 A CB -0.141 18.608 19.000 -0.419 0.000 0.963 123 A HN 0.747 nan 8.150 nan 0.000 0.508 124 I N -1.087 119.478 120.570 -0.008 0.000 3.673 124 I HA 0.092 4.241 4.170 -0.035 0.000 0.281 124 I C 0.319 176.509 176.117 0.121 0.000 1.182 124 I CA 0.502 61.837 61.300 0.057 0.000 1.391 124 I CB -0.694 37.315 38.000 0.015 0.000 1.383 124 I HN 0.274 nan 8.210 nan 0.000 0.456 125 N N 2.211 120.972 118.700 0.103 0.000 2.663 125 N HA 0.122 4.841 4.740 -0.035 0.000 0.250 125 N C -1.487 174.133 175.510 0.183 0.000 1.129 125 N CA 0.097 53.207 53.050 0.100 0.000 0.995 125 N CB -0.316 38.201 38.487 0.050 0.000 1.324 125 N HN 0.039 nan 8.380 nan 0.000 0.512 126 F N 2.247 122.192 119.950 -0.008 0.000 2.672 126 F HA 0.388 4.891 4.527 -0.040 0.000 0.311 126 F C -1.696 174.107 175.800 0.005 0.000 1.113 126 F CA -0.850 57.146 58.000 -0.006 0.000 0.996 126 F CB 1.021 40.017 39.000 -0.006 0.000 1.286 126 F HN 0.290 nan 8.300 nan 0.000 0.441 127 K N 5.093 124.957 120.400 -0.894 0.000 2.512 127 K HA 0.837 5.136 4.320 -0.035 0.000 0.263 127 K C -2.440 173.573 176.600 -0.978 0.000 0.966 127 K CA -1.089 54.782 56.287 -0.692 0.000 0.851 127 K CB 2.942 35.261 32.500 -0.302 0.000 1.395 127 K HN 0.767 nan 8.250 nan 0.000 0.440 128 L N 0.784 121.706 121.223 -0.501 0.000 2.371 128 L HA 0.644 4.964 4.340 -0.035 0.000 0.262 128 L C -2.009 174.778 176.870 -0.138 0.000 1.006 128 L CA 0.024 54.679 54.840 -0.308 0.000 0.818 128 L CB 2.227 44.226 42.059 -0.101 0.000 1.354 128 L HN 0.974 nan 8.230 nan 0.000 0.415 129 D N 2.157 122.501 120.400 -0.094 0.000 2.609 129 D HA 0.446 5.065 4.640 -0.035 0.000 0.239 129 D C -1.699 174.586 176.300 -0.024 0.000 1.229 129 D CA -0.429 53.541 54.000 -0.051 0.000 0.808 129 D CB 2.238 43.010 40.800 -0.047 0.000 1.448 129 D HN 0.429 nan 8.370 nan 0.000 0.433 130 V N 0.851 120.759 119.914 -0.011 0.000 2.444 130 V HA 0.416 4.515 4.120 -0.035 0.000 0.294 130 V C -0.131 175.973 176.094 0.016 0.000 1.022 130 V CA -0.670 61.637 62.300 0.011 0.000 0.850 130 V CB 1.589 33.418 31.823 0.010 0.000 0.992 130 V HN 0.418 nan 8.190 nan 0.000 0.426 131 K N 3.283 123.696 120.400 0.022 0.000 2.259 131 K HA 0.539 4.838 4.320 -0.035 0.000 0.252 131 K C -0.724 175.892 176.600 0.027 0.000 0.936 131 K CA -0.956 55.343 56.287 0.020 0.000 0.810 131 K CB 2.964 35.471 32.500 0.013 0.000 1.143 131 K HN 0.591 nan 8.250 nan 0.000 0.427 132 K N 2.284 122.700 120.400 0.026 0.000 2.211 132 K HA 0.335 4.634 4.320 -0.035 0.000 0.275 132 K C -1.104 175.508 176.600 0.020 0.000 1.024 132 K CA -0.482 55.821 56.287 0.026 0.000 0.887 132 K CB 0.986 33.503 32.500 0.028 0.000 1.084 132 K HN 0.262 nan 8.250 nan 0.000 0.463 133 V N 3.107 123.032 119.914 0.018 0.000 2.656 133 V HA 0.498 4.597 4.120 -0.035 0.000 0.307 133 V C -0.277 175.825 176.094 0.013 0.000 1.051 133 V CA -1.214 61.094 62.300 0.014 0.000 0.893 133 V CB 1.593 33.422 31.823 0.011 0.000 0.999 133 V HN 1.017 nan 8.190 nan 0.000 0.426 134 A N 2.348 125.174 122.820 0.011 0.000 2.511 134 A HA 0.268 4.567 4.320 -0.035 0.000 0.242 134 A C 0.122 177.711 177.584 0.008 0.000 1.069 134 A CA 0.139 52.182 52.037 0.010 0.000 0.763 134 A CB 0.009 19.014 19.000 0.009 0.000 1.001 134 A HN 0.848 nan 8.150 nan 0.000 0.498 135 D N 2.884 123.289 120.400 0.009 0.000 2.295 135 D HA 0.275 4.894 4.640 -0.035 0.000 0.248 135 D C -1.422 174.881 176.300 0.006 0.000 1.154 135 D CA -1.722 52.282 54.000 0.007 0.000 0.857 135 D CB 1.303 42.108 40.800 0.007 0.000 1.117 135 D HN 0.195 nan 8.370 nan 0.000 0.468 136 P HA -0.122 nan 4.420 nan 0.000 0.218 136 P C 0.531 177.834 177.300 0.004 0.000 1.146 136 P CA 1.052 64.154 63.100 0.004 0.000 0.813 136 P CB 0.280 31.982 31.700 0.003 0.000 0.778 137 E N -0.736 119.466 120.200 0.005 0.000 2.502 137 E HA 0.273 4.602 4.350 -0.035 0.000 0.194 137 E C 0.656 177.259 176.600 0.005 0.000 1.062 137 E CA 0.268 56.671 56.400 0.005 0.000 0.867 137 E CB -0.170 29.532 29.700 0.005 0.000 0.888 137 E HN 0.215 nan 8.360 nan 0.000 0.510 138 G N -0.180 108.624 108.800 0.006 0.000 2.697 138 G HA2 0.269 4.208 3.960 -0.035 0.000 0.684 138 G HA3 0.269 4.208 3.960 -0.035 0.000 0.684 138 G C 0.089 174.994 174.900 0.008 0.000 1.274 138 G CA -0.609 44.495 45.100 0.007 0.000 0.806 138 G HN 0.505 nan 8.290 nan 0.000 0.644 139 G N 0.592 109.397 108.800 0.009 0.000 2.545 139 G HA2 0.342 4.281 3.960 -0.035 0.000 0.216 139 G HA3 0.342 4.281 3.960 -0.035 0.000 0.216 139 G C -0.374 174.533 174.900 0.012 0.000 1.314 139 G CA 0.557 45.663 45.100 0.011 0.000 0.906 139 G HN 1.541 nan 8.290 nan 0.000 0.563 140 E N -0.368 119.840 120.200 0.014 0.000 2.367 140 E HA 0.654 4.983 4.350 -0.035 0.000 0.273 140 E C -0.272 176.338 176.600 0.017 0.000 0.903 140 E CA -0.873 55.537 56.400 0.016 0.000 0.764 140 E CB 2.071 31.783 29.700 0.020 0.000 1.252 140 E HN 0.601 nan 8.360 nan 0.000 0.446 141 R N 0.566 121.077 120.500 0.018 0.000 2.807 141 R HA 0.757 5.076 4.340 -0.035 0.000 0.276 141 R C -1.125 175.191 176.300 0.026 0.000 0.979 141 R CA -1.024 55.087 56.100 0.018 0.000 0.928 141 R CB 2.016 32.324 30.300 0.012 0.000 1.191 141 R HN 0.471 nan 8.270 nan 0.000 0.471 142 A N 1.702 124.543 122.820 0.034 0.000 2.305 142 A HA 0.536 4.835 4.320 -0.035 0.000 0.322 142 A C -0.527 177.085 177.584 0.047 0.000 1.187 142 A CA -0.609 51.458 52.037 0.050 0.000 0.825 142 A CB 1.208 20.259 19.000 0.085 0.000 1.164 142 A HN 0.396 nan 8.150 nan 0.000 0.498 143 V N 4.323 124.263 119.914 0.042 0.000 2.293 143 V HA 0.280 4.379 4.120 -0.035 0.000 0.275 143 V C -0.532 175.588 176.094 0.045 0.000 1.021 143 V CA 0.034 62.355 62.300 0.034 0.000 0.815 143 V CB 0.498 32.331 31.823 0.018 0.000 1.025 143 V HN 0.710 nan 8.190 nan 0.000 0.448 144 I N 4.023 124.635 120.570 0.070 0.000 2.321 144 I HA 0.365 4.514 4.170 -0.035 0.000 0.291 144 I C 0.501 176.646 176.117 0.047 0.000 0.998 144 I CA 0.307 61.652 61.300 0.075 0.000 1.227 144 I CB 1.721 39.815 38.000 0.156 0.000 1.368 144 I HN 0.456 nan 8.210 nan 0.000 0.466 145 T N 7.574 122.135 114.554 0.011 0.000 2.749 145 T HA 0.546 4.875 4.350 -0.035 0.000 0.287 145 T C -0.155 174.520 174.700 -0.040 0.000 0.970 145 T CA -0.460 61.633 62.100 -0.011 0.000 0.980 145 T CB 0.540 69.388 68.868 -0.033 0.000 0.924 145 T HN 0.258 nan 8.240 nan 0.000 0.456 146 L N 3.847 125.073 121.223 0.006 0.000 2.280 146 L HA 0.512 4.831 4.340 -0.035 0.000 0.287 146 L C -0.144 176.717 176.870 -0.015 0.000 1.023 146 L CA -0.777 54.093 54.840 0.051 0.000 0.819 146 L CB 0.927 43.144 42.059 0.264 0.000 1.212 146 L HN 0.535 nan 8.230 nan 0.000 0.420 147 D N 3.234 123.472 120.400 -0.270 0.000 2.440 147 D HA 0.518 5.137 4.640 -0.035 0.000 0.252 147 D C -0.379 175.873 176.300 -0.081 0.000 1.180 147 D CA -0.174 53.742 54.000 -0.141 0.000 0.894 147 D CB 1.752 42.446 40.800 -0.176 0.000 1.111 147 D HN 0.574 nan 8.370 nan 0.000 0.544 148 G N 2.146 111.006 108.800 0.100 0.000 2.542 148 G HA2 0.446 4.385 3.960 -0.035 0.000 0.311 148 G HA3 0.446 4.385 3.960 -0.035 0.000 0.311 148 G C -0.591 174.349 174.900 0.067 0.000 1.298 148 G CA -0.863 44.360 45.100 0.204 0.000 0.973 148 G HN 0.335 nan 8.290 nan 0.000 0.487 149 K N 0.507 120.947 120.400 0.066 0.000 2.382 149 K HA 0.223 4.522 4.320 -0.035 0.000 0.275 149 K C -0.611 175.997 176.600 0.013 0.000 1.009 149 K CA -0.475 55.835 56.287 0.038 0.000 0.970 149 K CB 0.299 32.817 32.500 0.029 0.000 0.934 149 K HN 0.442 nan 8.250 nan 0.000 0.479 150 Y N 5.264 125.486 120.300 -0.130 0.000 2.359 150 Y HA 0.327 4.856 4.550 -0.035 0.000 0.334 150 Y C -1.106 174.763 175.900 -0.051 0.000 1.058 150 Y CA -0.528 57.460 58.100 -0.186 0.000 1.244 150 Y CB 0.338 38.670 38.460 -0.212 0.000 1.187 150 Y HN 0.420 nan 8.280 nan 0.000 0.510 151 L N 9.878 130.779 121.223 -0.538 0.000 2.319 151 L HA 0.469 4.788 4.340 -0.035 0.000 0.281 151 L C -2.381 174.052 176.870 -0.729 0.000 1.005 151 L CA -2.198 52.330 54.840 -0.519 0.000 0.828 151 L CB 1.729 43.657 42.059 -0.220 0.000 1.227 151 L HN 0.533 nan 8.230 nan 0.000 0.415 152 P HA 0.133 nan 4.420 nan 0.000 0.278 152 P C -0.525 176.701 177.300 -0.124 0.000 1.238 152 P CA -0.284 62.563 63.100 -0.421 0.000 0.794 152 P CB 1.138 32.722 31.700 -0.193 0.000 0.955 153 T N 3.347 117.903 114.554 0.003 0.000 2.781 153 T HA 0.290 4.619 4.350 -0.035 0.000 0.305 153 T C 0.038 174.779 174.700 0.068 0.000 1.001 153 T CA -0.287 61.840 62.100 0.046 0.000 0.950 153 T CB 0.048 68.954 68.868 0.064 0.000 0.955 153 T HN 0.258 nan 8.240 nan 0.000 0.471 154 K N 3.365 123.815 120.400 0.082 0.000 2.267 154 K HA 0.609 4.908 4.320 -0.035 0.000 0.246 154 K C -2.284 174.395 176.600 0.132 0.000 0.954 154 K CA -2.010 54.332 56.287 0.091 0.000 0.824 154 K CB 0.885 33.436 32.500 0.084 0.000 1.167 154 K HN 0.308 nan 8.250 nan 0.000 0.431 155 P HA 0.105 nan 4.420 nan 0.000 0.269 155 P C -1.030 176.330 177.300 0.100 0.000 1.215 155 P CA -0.132 62.966 63.100 -0.003 0.000 0.780 155 P CB 0.232 31.898 31.700 -0.056 0.000 0.898 156 F N 0.000 119.949 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.506 4.527 -0.034 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574