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 2ph9_1_A DATA FIRST_RESID -5 DATA SEQUENCE DDDDKLHSQA NLMRLKSDLF NRSXXYPGPT KDDPLTVTLG FTLQDIVKAD DATA SEQUENCE SSTNEVDLVY YEQQRWKLNS LMWDPNEYGN ITDFRTSAAD IWTPDITAYS DATA SEQUENCE STRPVQVLSP QIAVVTHDGS VMFIPAQRLS FMcDPTGVDS EEGATcAVKF DATA SEQUENCE GSWVYSGFEI DLKTDTDQVD LSSYYASSKY EILSATQTRQ VQHYSCCPEP DATA SEQUENCE YIDVNLVVKF RERRA 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 -5 D HA 0.000 nan 4.640 nan 0.000 0.175 -5 D C 0.000 176.294 176.300 -0.010 0.000 2.045 -5 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 -5 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 -4 D N 1.114 121.512 120.400 -0.003 0.000 2.178 -4 D HA -0.105 4.554 4.640 0.032 0.000 0.202 -4 D C 1.207 177.521 176.300 0.022 0.000 0.974 -4 D CA 0.949 54.955 54.000 0.009 0.000 0.841 -4 D CB 0.106 40.912 40.800 0.010 0.000 0.953 -4 D HN 0.306 nan 8.370 nan 0.000 0.478 -3 D N 0.658 121.065 120.400 0.012 0.000 2.117 -3 D HA -0.110 4.549 4.640 0.032 0.000 0.198 -3 D C 1.445 177.757 176.300 0.020 0.000 0.982 -3 D CA 0.786 54.807 54.000 0.035 0.000 0.828 -3 D CB -0.242 40.542 40.800 -0.026 0.000 0.967 -3 D HN 0.112 nan 8.370 nan 0.000 0.464 -2 D N 0.261 120.623 120.400 -0.062 0.000 2.149 -2 D HA -0.122 4.537 4.640 0.032 0.000 0.198 -2 D C 1.873 178.192 176.300 0.033 0.000 0.990 -2 D CA 0.987 54.949 54.000 -0.062 0.000 0.839 -2 D CB 0.004 40.770 40.800 -0.057 0.000 0.948 -2 D HN 0.191 nan 8.370 nan 0.000 0.460 -1 K N -0.169 120.253 120.400 0.037 0.000 2.062 -1 K HA 0.041 4.381 4.320 0.032 0.000 0.205 -1 K C 2.130 178.768 176.600 0.064 0.000 1.051 -1 K CA 0.255 56.568 56.287 0.044 0.000 0.941 -1 K CB -0.098 32.419 32.500 0.027 0.000 0.719 -1 K HN 0.117 nan 8.250 nan 0.000 0.440 0 L N 0.444 121.720 121.223 0.089 0.000 2.083 0 L HA -0.223 4.136 4.340 0.032 0.000 0.209 0 L C 2.111 179.035 176.870 0.090 0.000 1.083 0 L CA 1.443 56.334 54.840 0.084 0.000 0.752 0 L CB -0.162 41.956 42.059 0.097 0.000 0.899 0 L HN 0.282 nan 8.230 nan 0.000 0.433 1 H N -1.068 117.996 119.070 -0.011 0.000 2.326 1 H HA -0.136 4.440 4.556 0.032 0.000 0.301 1 H C 2.550 177.871 175.328 -0.011 0.000 1.081 1 H CA 1.669 57.710 56.048 -0.012 0.000 1.334 1 H CB -0.272 29.485 29.762 -0.009 0.000 1.385 1 H HN 0.425 nan 8.280 nan 0.000 0.504 2 S N 0.172 115.948 115.700 0.127 0.000 2.399 2 S HA -0.216 4.274 4.470 0.032 0.000 0.231 2 S C 1.977 176.589 174.600 0.019 0.000 1.022 2 S CA 1.225 59.464 58.200 0.064 0.000 0.983 2 S CB -0.182 63.050 63.200 0.054 0.000 0.803 2 S HN 0.461 nan 8.310 nan 0.000 0.480 3 Q N 1.079 120.886 119.800 0.012 0.000 2.046 3 Q HA 0.050 4.409 4.340 0.032 0.000 0.200 3 Q C 2.651 178.621 176.000 -0.050 0.000 0.975 3 Q CA 1.377 57.167 55.803 -0.020 0.000 0.836 3 Q CB -0.533 28.198 28.738 -0.012 0.000 0.896 3 Q HN 0.760 nan 8.270 nan 0.000 0.428 4 A N 1.379 124.167 122.820 -0.054 0.000 1.908 4 A HA -0.230 4.109 4.320 0.032 0.000 0.218 4 A C 1.756 179.296 177.584 -0.073 0.000 1.181 4 A CA 1.638 53.626 52.037 -0.083 0.000 0.627 4 A CB -0.536 18.384 19.000 -0.133 0.000 0.818 4 A HN 0.312 nan 8.150 nan 0.000 0.445 5 N N -0.268 118.407 118.700 -0.043 0.000 2.120 5 N HA -0.130 4.630 4.740 0.032 0.000 0.188 5 N C 1.595 177.061 175.510 -0.073 0.000 1.024 5 N CA 1.471 54.521 53.050 -0.000 0.000 0.852 5 N CB -0.570 37.943 38.487 0.044 0.000 1.003 5 N HN 0.400 nan 8.380 nan 0.000 0.424 6 L N 1.001 122.144 121.223 -0.133 0.000 2.046 6 L HA 0.023 4.382 4.340 0.032 0.000 0.208 6 L C 2.111 178.772 176.870 -0.349 0.000 1.077 6 L CA 1.424 56.101 54.840 -0.272 0.000 0.747 6 L CB -0.511 41.434 42.059 -0.191 0.000 0.896 6 L HN 0.130 nan 8.230 nan 0.000 0.432 7 M N -1.300 118.169 119.600 -0.219 0.000 2.175 7 M HA -0.173 4.326 4.480 0.032 0.000 0.264 7 M C 2.417 178.591 176.300 -0.210 0.000 1.063 7 M CA 1.547 56.726 55.300 -0.201 0.000 1.119 7 M CB -0.303 32.225 32.600 -0.120 0.000 1.377 7 M HN 0.227 nan 8.290 nan 0.000 0.415 8 R N 0.739 121.144 120.500 -0.158 0.000 2.073 8 R HA -0.183 4.176 4.340 0.032 0.000 0.234 8 R C 2.138 178.324 176.300 -0.189 0.000 1.134 8 R CA 1.400 57.441 56.100 -0.100 0.000 0.952 8 R CB -0.376 29.928 30.300 0.005 0.000 0.850 8 R HN 0.254 nan 8.270 nan 0.000 0.433 9 L N 1.565 122.552 121.223 -0.393 0.000 1.989 9 L HA -0.182 4.177 4.340 0.032 0.000 0.211 9 L C 1.868 178.213 176.870 -0.875 0.000 1.071 9 L CA 1.985 56.264 54.840 -0.933 0.000 0.749 9 L CB -0.469 40.765 42.059 -1.375 0.000 0.890 9 L HN 0.098 nan 8.230 nan 0.000 0.431 10 K N -0.820 119.040 120.400 -0.899 0.000 2.063 10 K HA -0.200 4.140 4.320 0.032 0.000 0.208 10 K C 2.354 178.559 176.600 -0.658 0.000 1.048 10 K CA 1.655 57.351 56.287 -0.985 0.000 0.928 10 K CB -0.455 31.627 32.500 -0.696 0.000 0.713 10 K HN 0.500 nan 8.250 nan 0.000 0.442 11 S N 1.391 116.877 115.700 -0.356 0.000 2.348 11 S HA -0.195 4.295 4.470 0.032 0.000 0.221 11 S C 1.479 175.980 174.600 -0.164 0.000 1.033 11 S CA 1.827 59.924 58.200 -0.173 0.000 1.010 11 S CB -0.358 62.776 63.200 -0.108 0.000 0.891 11 S HN 0.182 nan 8.310 nan 0.000 0.442 12 D N 0.992 121.279 120.400 -0.188 0.000 2.228 12 D HA -0.053 4.606 4.640 0.032 0.000 0.203 12 D C 1.819 178.038 176.300 -0.136 0.000 0.988 12 D CA 0.889 54.822 54.000 -0.112 0.000 0.864 12 D CB -0.234 40.539 40.800 -0.046 0.000 0.928 12 D HN 0.412 nan 8.370 nan 0.000 0.469 13 L N -1.438 119.600 121.223 -0.307 0.000 2.168 13 L HA 0.049 4.408 4.340 0.032 0.000 0.203 13 L C 2.016 178.868 176.870 -0.030 0.000 1.078 13 L CA 0.559 55.241 54.840 -0.262 0.000 0.780 13 L CB -0.140 41.589 42.059 -0.549 0.000 0.939 13 L HN 0.031 nan 8.230 nan 0.000 0.451 14 F N 0.190 120.141 119.950 0.000 0.000 2.298 14 F HA 0.005 4.552 4.527 0.033 0.000 0.282 14 F C 1.904 177.721 175.800 0.028 0.000 1.045 14 F CA 0.141 58.159 58.000 0.030 0.000 1.280 14 F CB -0.038 38.972 39.000 0.016 0.000 1.114 14 F HN 0.144 nan 8.300 nan 0.000 0.546 15 N N 0.809 119.641 118.700 0.220 0.000 2.276 15 N HA 0.126 4.885 4.740 0.032 0.000 0.212 15 N C 0.771 176.329 175.510 0.079 0.000 1.127 15 N CA 0.057 53.184 53.050 0.128 0.000 0.834 15 N CB 0.363 38.909 38.487 0.099 0.000 1.014 15 N HN 0.386 nan 8.380 nan 0.000 0.491 16 R N -0.342 120.202 120.500 0.074 0.000 2.437 16 R HA 0.234 4.593 4.340 0.032 0.000 0.184 16 R C 0.406 176.745 176.300 0.066 0.000 0.850 16 R CA -0.035 56.096 56.100 0.052 0.000 1.073 16 R CB 0.243 30.559 30.300 0.027 0.000 1.336 16 R HN -0.026 nan 8.270 nan 0.000 0.640 21 P HA 0.381 nan 4.420 nan 0.000 0.257 21 P C 0.346 177.290 177.300 -0.592 0.000 1.325 21 P CA 1.016 63.888 63.100 -0.380 0.000 0.850 21 P CB 0.453 32.006 31.700 -0.244 0.000 1.324 22 G N 1.883 109.804 108.800 -1.465 0.000 2.746 22 G HA2 -0.098 3.881 3.960 0.032 0.000 0.685 22 G HA3 -0.098 3.881 3.960 0.032 0.000 0.685 22 G C -3.133 171.164 174.900 -1.006 0.000 1.350 22 G CA -0.772 43.542 45.100 -1.311 0.000 0.837 22 G HN 0.190 nan 8.290 nan 0.000 0.564 23 P HA 0.493 nan 4.420 nan 0.000 0.274 23 P C 0.281 177.418 177.300 -0.272 0.000 1.246 23 P CA 0.642 63.482 63.100 -0.434 0.000 0.795 23 P CB 1.333 32.753 31.700 -0.467 0.000 1.006 24 T N -3.054 111.419 114.554 -0.135 0.000 2.812 24 T HA 0.372 4.741 4.350 0.032 0.000 0.294 24 T C 1.014 175.707 174.700 -0.011 0.000 1.159 24 T CA -0.833 61.246 62.100 -0.034 0.000 1.008 24 T CB 1.330 70.177 68.868 -0.036 0.000 1.289 24 T HN 0.140 nan 8.240 nan 0.000 0.514 25 K N 0.055 120.461 120.400 0.011 0.000 2.152 25 K HA -0.092 4.248 4.320 0.032 0.000 0.206 25 K C 1.216 177.783 176.600 -0.055 0.000 1.048 25 K CA 1.776 58.050 56.287 -0.022 0.000 0.933 25 K CB -0.092 32.373 32.500 -0.059 0.000 0.721 25 K HN 0.508 nan 8.250 nan 0.000 0.447 26 D N -0.033 120.341 120.400 -0.044 0.000 2.348 26 D HA -0.052 4.607 4.640 0.032 0.000 0.211 26 D C -0.148 176.133 176.300 -0.031 0.000 0.998 26 D CA 0.841 54.816 54.000 -0.042 0.000 0.873 26 D CB 0.341 41.121 40.800 -0.035 0.000 0.925 26 D HN 0.098 nan 8.370 nan 0.000 0.524 27 D N 0.287 120.669 120.400 -0.030 0.000 2.846 27 D HA 0.145 4.805 4.640 0.032 0.000 0.279 27 D C -2.671 173.611 176.300 -0.031 0.000 1.222 27 D CA -1.677 52.311 54.000 -0.020 0.000 0.769 27 D CB 1.227 42.022 40.800 -0.009 0.000 1.299 27 D HN -0.107 nan 8.370 nan 0.000 0.537 28 P HA 0.382 nan 4.420 nan 0.000 0.276 28 P C -0.843 176.443 177.300 -0.024 0.000 1.261 28 P CA -0.781 62.305 63.100 -0.024 0.000 0.800 28 P CB 1.471 33.178 31.700 0.013 0.000 1.066 29 L N 0.064 121.268 121.223 -0.031 0.000 2.409 29 L HA 0.542 4.901 4.340 0.032 0.000 0.262 29 L C -0.895 175.994 176.870 0.031 0.000 0.992 29 L CA -0.090 54.744 54.840 -0.010 0.000 0.817 29 L CB 2.200 44.216 42.059 -0.072 0.000 1.350 29 L HN 0.256 nan 8.230 nan 0.000 0.411 30 T N 3.297 117.894 114.554 0.071 0.000 2.772 30 T HA 0.588 4.957 4.350 0.032 0.000 0.288 30 T C -0.736 174.051 174.700 0.146 0.000 0.994 30 T CA -0.368 61.785 62.100 0.089 0.000 0.951 30 T CB 1.209 70.121 68.868 0.073 0.000 0.933 30 T HN 0.333 nan 8.240 nan 0.000 0.447 31 V N 4.122 124.118 119.914 0.136 0.000 2.394 31 V HA 0.380 4.519 4.120 0.032 0.000 0.282 31 V C 0.530 176.702 176.094 0.130 0.000 1.031 31 V CA -0.688 61.719 62.300 0.179 0.000 0.881 31 V CB 1.462 33.362 31.823 0.127 0.000 0.982 31 V HN 0.919 nan 8.190 nan 0.000 0.451 32 T N 7.035 121.671 114.554 0.136 0.000 2.767 32 T HA 0.624 4.993 4.350 0.032 0.000 0.288 32 T C -0.263 174.453 174.700 0.027 0.000 0.963 32 T CA -0.182 61.959 62.100 0.069 0.000 1.019 32 T CB 0.600 69.501 68.868 0.055 0.000 0.923 32 T HN 0.342 nan 8.240 nan 0.000 0.468 33 L N 2.468 123.676 121.223 -0.025 0.000 2.334 33 L HA 0.832 5.191 4.340 0.032 0.000 0.276 33 L C 0.547 177.310 176.870 -0.179 0.000 1.014 33 L CA -0.785 53.964 54.840 -0.151 0.000 0.815 33 L CB 1.961 43.916 42.059 -0.173 0.000 1.268 33 L HN 0.785 nan 8.230 nan 0.000 0.428 34 G N 1.605 110.203 108.800 -0.338 0.000 2.731 34 G HA2 0.656 4.635 3.960 0.032 0.000 0.298 34 G HA3 0.656 4.635 3.960 0.032 0.000 0.298 34 G C -1.691 172.948 174.900 -0.435 0.000 1.424 34 G CA -0.319 44.639 45.100 -0.237 0.000 1.029 34 G HN 0.223 nan 8.290 nan 0.000 0.518 35 F N 0.579 120.455 119.950 -0.124 0.000 2.450 35 F HA 0.589 5.136 4.527 0.033 0.000 0.332 35 F C 0.617 176.382 175.800 -0.059 0.000 1.093 35 F CA -0.556 57.361 58.000 -0.140 0.000 1.003 35 F CB 2.953 41.778 39.000 -0.291 0.000 1.151 35 F HN 0.223 nan 8.300 nan 0.000 0.474 36 T N 4.529 119.172 114.554 0.148 0.000 2.842 36 T HA 0.312 4.681 4.350 0.032 0.000 0.308 36 T C -0.844 173.848 174.700 -0.014 0.000 1.041 36 T CA -0.403 61.723 62.100 0.044 0.000 0.964 36 T CB 0.567 69.445 68.868 0.016 0.000 0.972 36 T HN 0.316 nan 8.240 nan 0.000 0.460 37 L N 4.190 125.448 121.223 0.058 0.000 2.325 37 L HA 0.322 4.682 4.340 0.032 0.000 0.284 37 L C 1.279 178.241 176.870 0.153 0.000 1.089 37 L CA 0.474 55.391 54.840 0.127 0.000 0.836 37 L CB 0.578 42.715 42.059 0.129 0.000 1.184 37 L HN 0.628 nan 8.230 nan 0.000 0.444 38 Q N 1.835 121.636 119.800 0.002 0.000 2.165 38 Q HA 0.088 4.448 4.340 0.032 0.000 0.197 38 Q C -0.365 175.488 176.000 -0.244 0.000 0.952 38 Q CA 0.793 56.520 55.803 -0.127 0.000 0.848 38 Q CB 0.603 29.192 28.738 -0.248 0.000 0.931 38 Q HN 0.712 nan 8.270 nan 0.000 0.470 39 D N -1.229 119.114 120.400 -0.096 0.000 2.836 39 D HA 0.259 4.918 4.640 0.032 0.000 0.215 39 D C -1.577 174.795 176.300 0.120 0.000 1.255 39 D CA -0.359 53.537 54.000 -0.174 0.000 0.822 39 D CB 1.355 42.071 40.800 -0.140 0.000 1.656 39 D HN -0.050 nan 8.370 nan 0.000 0.511 40 I N 3.827 124.540 120.570 0.238 0.000 2.301 40 I HA 0.144 4.333 4.170 0.032 0.000 0.292 40 I C 1.460 177.676 176.117 0.165 0.000 1.046 40 I CA -0.483 60.881 61.300 0.107 0.000 1.282 40 I CB 1.526 39.471 38.000 -0.092 0.000 1.409 40 I HN 0.271 nan 8.210 nan 0.000 0.484 41 V N 5.482 125.456 119.914 0.099 0.000 2.407 41 V HA -0.011 4.128 4.120 0.032 0.000 0.245 41 V C 0.800 177.006 176.094 0.187 0.000 1.041 41 V CA 1.323 63.698 62.300 0.125 0.000 1.040 41 V CB -0.303 31.556 31.823 0.061 0.000 0.671 41 V HN 0.697 nan 8.190 nan 0.000 0.455 42 K N -0.618 119.847 120.400 0.109 0.000 2.542 42 K HA 0.639 4.978 4.320 0.032 0.000 0.259 42 K C -1.848 174.739 176.600 -0.021 0.000 0.932 42 K CA -0.271 56.086 56.287 0.117 0.000 0.820 42 K CB 2.232 34.774 32.500 0.070 0.000 1.345 42 K HN 0.103 nan 8.250 nan 0.000 0.432 43 A N 3.002 125.837 122.820 0.025 0.000 2.375 43 A HA 0.309 4.648 4.320 0.032 0.000 0.291 43 A C -1.587 176.014 177.584 0.029 0.000 1.160 43 A CA -0.607 51.401 52.037 -0.047 0.000 0.747 43 A CB 1.111 20.046 19.000 -0.108 0.000 1.170 43 A HN 0.638 nan 8.150 nan 0.000 0.458 44 D N 2.627 123.020 120.400 -0.011 0.000 2.412 44 D HA 0.271 4.931 4.640 0.032 0.000 0.224 44 D C 1.169 177.465 176.300 -0.006 0.000 1.093 44 D CA 0.302 54.304 54.000 0.004 0.000 0.850 44 D CB 1.305 42.100 40.800 -0.009 0.000 1.046 44 D HN 0.404 nan 8.370 nan 0.000 0.507 45 S N 1.418 117.125 115.700 0.012 0.000 2.603 45 S HA -0.084 4.406 4.470 0.032 0.000 0.220 45 S C 1.498 176.097 174.600 -0.002 0.000 0.967 45 S CA 0.479 58.681 58.200 0.003 0.000 0.920 45 S CB -0.136 63.073 63.200 0.014 0.000 0.773 45 S HN 0.323 nan 8.310 nan 0.000 0.529 46 S N 1.029 116.729 115.700 -0.001 0.000 2.524 46 S HA 0.043 4.533 4.470 0.032 0.000 0.216 46 S C 1.528 176.123 174.600 -0.008 0.000 0.987 46 S CA 0.551 58.750 58.200 -0.002 0.000 0.909 46 S CB -0.387 62.814 63.200 0.002 0.000 0.781 46 S HN 0.707 nan 8.310 nan 0.000 0.521 47 T N -2.330 112.215 114.554 -0.015 0.000 3.016 47 T HA 0.275 4.644 4.350 0.032 0.000 0.271 47 T C 0.024 174.704 174.700 -0.034 0.000 0.968 47 T CA -0.186 61.901 62.100 -0.021 0.000 0.891 47 T CB -0.431 68.425 68.868 -0.020 0.000 1.149 47 T HN 0.184 nan 8.240 nan 0.000 0.524 48 N N 2.359 121.034 118.700 -0.041 0.000 2.696 48 N HA -0.124 4.635 4.740 0.032 0.000 0.256 48 N C -1.031 174.414 175.510 -0.108 0.000 1.031 48 N CA 0.871 53.883 53.050 -0.065 0.000 0.730 48 N CB -1.262 37.195 38.487 -0.050 0.000 0.894 48 N HN 0.776 nan 8.380 nan 0.000 0.544 49 E N -0.755 119.371 120.200 -0.123 0.000 2.266 49 E HA 0.656 5.026 4.350 0.032 0.000 0.268 49 E C -0.555 175.902 176.600 -0.237 0.000 0.879 49 E CA -0.898 55.391 56.400 -0.186 0.000 0.762 49 E CB 2.417 32.055 29.700 -0.103 0.000 1.199 49 E HN -0.034 nan 8.360 nan 0.000 0.422 50 V N 2.155 121.810 119.914 -0.431 0.000 2.715 50 V HA 0.292 4.431 4.120 0.032 0.000 0.310 50 V C -1.031 174.937 176.094 -0.210 0.000 1.054 50 V CA -0.832 61.243 62.300 -0.375 0.000 0.928 50 V CB 2.157 33.663 31.823 -0.528 0.000 1.007 50 V HN 0.642 nan 8.190 nan 0.000 0.437 51 D N 3.851 124.208 120.400 -0.073 0.000 2.303 51 D HA 0.626 5.285 4.640 0.032 0.000 0.236 51 D C -0.610 175.746 176.300 0.093 0.000 1.068 51 D CA -0.017 54.012 54.000 0.048 0.000 0.830 51 D CB 1.508 42.326 40.800 0.030 0.000 1.109 51 D HN 0.268 nan 8.370 nan 0.000 0.496 52 L N 1.345 122.688 121.223 0.201 0.000 2.342 52 L HA 0.671 5.030 4.340 0.032 0.000 0.271 52 L C -0.550 176.398 176.870 0.130 0.000 1.008 52 L CA -1.247 53.719 54.840 0.210 0.000 0.818 52 L CB 2.001 44.268 42.059 0.346 0.000 1.296 52 L HN -0.004 nan 8.230 nan 0.000 0.427 53 V N 2.213 122.173 119.914 0.078 0.000 2.487 53 V HA 0.544 4.684 4.120 0.032 0.000 0.298 53 V C -1.062 175.019 176.094 -0.022 0.000 1.028 53 V CA -0.553 61.704 62.300 -0.071 0.000 0.860 53 V CB 1.397 33.179 31.823 -0.070 0.000 0.991 53 V HN 0.692 nan 8.190 nan 0.000 0.427 54 Y N 2.469 122.772 120.300 0.005 0.000 2.670 54 Y HA 0.737 5.306 4.550 0.032 0.000 0.334 54 Y C -1.563 174.379 175.900 0.071 0.000 1.185 54 Y CA -2.097 55.971 58.100 -0.053 0.000 1.053 54 Y CB 1.270 39.769 38.460 0.065 0.000 1.298 54 Y HN 0.493 nan 8.280 nan 0.000 0.459 55 Y N 0.712 121.152 120.300 0.233 0.000 2.331 55 Y HA 0.376 4.946 4.550 0.033 0.000 0.338 55 Y C 0.025 175.985 175.900 0.100 0.000 0.992 55 Y CA -1.027 57.124 58.100 0.085 0.000 1.121 55 Y CB 1.790 40.251 38.460 0.000 0.000 1.184 55 Y HN 0.616 nan 8.280 nan 0.000 0.469 56 E N 4.317 124.595 120.200 0.130 0.000 2.035 56 E HA 0.066 4.435 4.350 0.032 0.000 0.271 56 E C -0.941 175.477 176.600 -0.304 0.000 0.953 56 E CA -0.550 55.678 56.400 -0.287 0.000 0.777 56 E CB 0.851 30.406 29.700 -0.242 0.000 1.104 56 E HN 0.650 nan 8.360 nan 0.000 0.408 57 Q N 3.801 123.419 119.800 -0.304 0.000 2.295 57 Q HA 0.095 4.454 4.340 0.032 0.000 0.259 57 Q C -0.888 175.017 176.000 -0.158 0.000 0.976 57 Q CA 0.004 55.695 55.803 -0.187 0.000 0.923 57 Q CB 0.777 29.442 28.738 -0.121 0.000 1.185 57 Q HN 0.514 nan 8.270 nan 0.000 0.410 58 Q N 3.334 123.122 119.800 -0.021 0.000 2.342 58 Q HA 0.570 4.929 4.340 0.032 0.000 0.267 58 Q C -0.987 175.176 176.000 0.271 0.000 1.038 58 Q CA -0.750 55.155 55.803 0.171 0.000 0.832 58 Q CB 2.492 31.440 28.738 0.350 0.000 1.323 58 Q HN 0.422 nan 8.270 nan 0.000 0.448 59 R N 1.977 122.675 120.500 0.330 0.000 2.604 59 R HA 0.527 4.886 4.340 0.032 0.000 0.281 59 R C -1.965 174.585 176.300 0.417 0.000 1.020 59 R CA -0.393 55.820 56.100 0.188 0.000 0.899 59 R CB 1.663 31.990 30.300 0.044 0.000 1.205 59 R HN 0.836 nan 8.270 nan 0.000 0.450 60 W N 1.858 123.182 121.300 0.040 0.000 2.959 60 W HA 0.555 5.232 4.660 0.028 0.000 0.358 60 W C -1.837 174.677 176.519 -0.008 0.000 1.228 60 W CA -0.965 56.403 57.345 0.037 0.000 1.183 60 W CB 0.938 30.463 29.460 0.110 0.000 1.467 60 W HN 0.377 nan 8.180 nan 0.000 0.578 61 K N 1.841 122.325 120.400 0.140 0.000 2.541 61 K HA 0.597 4.937 4.320 0.032 0.000 0.250 61 K C -1.917 174.681 176.600 -0.005 0.000 0.950 61 K CA -0.573 55.692 56.287 -0.037 0.000 0.805 61 K CB 1.436 33.902 32.500 -0.058 0.000 1.166 61 K HN 0.712 nan 8.250 nan 0.000 0.430 62 L N 4.340 125.515 121.223 -0.079 0.000 2.333 62 L HA 0.318 4.678 4.340 0.032 0.000 0.280 62 L C 0.731 177.537 176.870 -0.106 0.000 1.004 62 L CA -0.974 53.780 54.840 -0.143 0.000 0.820 62 L CB 1.591 43.497 42.059 -0.255 0.000 1.247 62 L HN 0.728 nan 8.230 nan 0.000 0.416 63 N N 0.759 119.409 118.700 -0.082 0.000 2.149 63 N HA -0.171 4.588 4.740 0.032 0.000 0.188 63 N C 1.808 177.310 175.510 -0.012 0.000 1.019 63 N CA 1.641 54.666 53.050 -0.042 0.000 0.857 63 N CB 0.022 38.497 38.487 -0.019 0.000 0.997 63 N HN 0.704 nan 8.380 nan 0.000 0.426 64 S N -0.533 115.155 115.700 -0.020 0.000 2.555 64 S HA 0.045 4.534 4.470 0.032 0.000 0.230 64 S C 1.386 176.028 174.600 0.071 0.000 0.978 64 S CA 0.367 58.587 58.200 0.034 0.000 0.934 64 S CB -0.251 62.981 63.200 0.052 0.000 0.766 64 S HN 0.255 nan 8.310 nan 0.000 0.533 65 L N 0.398 121.653 121.223 0.054 0.000 2.700 65 L HA 0.414 4.774 4.340 0.032 0.000 0.234 65 L C 0.441 177.431 176.870 0.201 0.000 1.156 65 L CA -0.173 54.752 54.840 0.142 0.000 0.946 65 L CB -0.146 41.977 42.059 0.105 0.000 1.216 65 L HN 0.280 nan 8.230 nan 0.000 0.493 66 M N 0.329 119.997 119.600 0.115 0.000 2.250 66 M HA 0.253 4.752 4.480 0.032 0.000 0.344 66 M C -0.722 175.740 176.300 0.270 0.000 1.150 66 M CA 0.033 55.370 55.300 0.062 0.000 1.147 66 M CB 0.891 33.483 32.600 -0.013 0.000 1.498 66 M HN 0.133 nan 8.290 nan 0.000 0.461 67 W N 1.071 122.412 121.300 0.070 0.000 3.075 67 W HA 0.516 5.187 4.660 0.019 0.000 0.334 67 W C -1.800 174.824 176.519 0.175 0.000 1.243 67 W CA -1.001 56.414 57.345 0.117 0.000 1.170 67 W CB 0.515 30.000 29.460 0.042 0.000 1.452 67 W HN 0.391 nan 8.180 nan 0.000 0.572 68 D N 2.531 123.173 120.400 0.403 0.000 2.347 68 D HA 0.316 4.976 4.640 0.032 0.000 0.235 68 D C -1.420 175.135 176.300 0.425 0.000 1.149 68 D CA -2.470 51.678 54.000 0.246 0.000 0.850 68 D CB 1.830 42.735 40.800 0.175 0.000 1.061 68 D HN 0.052 nan 8.370 nan 0.000 0.487 69 P HA -0.151 nan 4.420 nan 0.000 0.217 69 P C 0.877 178.311 177.300 0.222 0.000 1.148 69 P CA 0.941 64.211 63.100 0.284 0.000 0.834 69 P CB 0.320 31.980 31.700 -0.068 0.000 0.783 70 N N -0.649 118.123 118.700 0.120 0.000 2.223 70 N HA -0.146 4.613 4.740 0.032 0.000 0.185 70 N C 1.402 176.930 175.510 0.030 0.000 1.016 70 N CA 1.018 54.105 53.050 0.060 0.000 0.863 70 N CB -0.398 38.105 38.487 0.027 0.000 0.983 70 N HN 0.326 nan 8.380 nan 0.000 0.429 71 E N -1.383 118.833 120.200 0.027 0.000 2.435 71 E HA -0.052 4.318 4.350 0.032 0.000 0.195 71 E C -0.175 176.134 176.600 -0.485 0.000 1.029 71 E CA 0.511 56.772 56.400 -0.232 0.000 0.865 71 E CB 0.177 29.689 29.700 -0.314 0.000 0.833 71 E HN 0.533 nan 8.360 nan 0.000 0.510 72 Y N 0.333 120.664 120.300 0.052 0.000 2.578 72 Y HA 0.336 4.899 4.550 0.022 0.000 0.317 72 Y C 0.950 176.860 175.900 0.016 0.000 0.940 72 Y CA -0.456 57.637 58.100 -0.011 0.000 1.174 72 Y CB 1.066 39.459 38.460 -0.111 0.000 1.198 72 Y HN 0.011 nan 8.280 nan 0.000 0.597 73 G N 1.632 110.490 108.800 0.098 0.000 2.356 73 G HA2 -0.435 3.544 3.960 0.032 0.000 0.296 73 G HA3 -0.435 3.544 3.960 0.032 0.000 0.296 73 G C 0.473 175.431 174.900 0.096 0.000 1.022 73 G CA 1.047 46.196 45.100 0.081 0.000 0.961 73 G HN 0.849 nan 8.290 nan 0.000 0.510 74 N N -2.416 116.353 118.700 0.115 0.000 2.776 74 N HA -0.179 4.580 4.740 0.032 0.000 0.250 74 N C 0.392 175.983 175.510 0.135 0.000 1.112 74 N CA 0.856 53.965 53.050 0.098 0.000 0.733 74 N CB -0.874 37.644 38.487 0.052 0.000 1.097 74 N HN 0.734 nan 8.380 nan 0.000 0.558 75 I N 0.476 121.177 120.570 0.218 0.000 2.416 75 I HA 0.067 4.256 4.170 0.032 0.000 0.288 75 I C 1.816 178.200 176.117 0.446 0.000 1.051 75 I CA 0.388 61.850 61.300 0.270 0.000 1.375 75 I CB 1.079 39.197 38.000 0.197 0.000 1.407 75 I HN 0.255 nan 8.210 nan 0.000 0.516 76 T N 0.007 114.761 114.554 0.335 0.000 2.990 76 T HA 0.215 4.584 4.350 0.032 0.000 0.249 76 T C -0.066 174.877 174.700 0.405 0.000 1.039 76 T CA -0.050 62.208 62.100 0.262 0.000 1.036 76 T CB -0.016 68.904 68.868 0.086 0.000 0.994 76 T HN 0.690 nan 8.240 nan 0.000 0.489 77 D N 0.597 121.264 120.400 0.444 0.000 2.639 77 D HA 0.556 5.215 4.640 0.032 0.000 0.271 77 D C -0.972 175.549 176.300 0.368 0.000 1.254 77 D CA -1.118 53.102 54.000 0.367 0.000 0.810 77 D CB 0.722 41.596 40.800 0.124 0.000 1.351 77 D HN 0.313 nan 8.370 nan 0.000 0.427 78 F N -2.720 117.329 119.950 0.164 0.000 2.686 78 F HA 0.809 5.353 4.527 0.028 0.000 0.311 78 F C -1.275 174.560 175.800 0.059 0.000 1.128 78 F CA -1.195 56.843 58.000 0.064 0.000 0.946 78 F CB 1.265 40.248 39.000 -0.029 0.000 1.336 78 F HN 0.178 nan 8.300 nan 0.000 0.457 79 R N 1.163 121.833 120.500 0.284 0.000 2.368 79 R HA 0.751 5.111 4.340 0.032 0.000 0.302 79 R C -0.710 175.776 176.300 0.310 0.000 1.002 79 R CA -0.699 55.505 56.100 0.174 0.000 0.929 79 R CB 1.290 31.664 30.300 0.124 0.000 1.073 79 R HN 0.929 nan 8.270 nan 0.000 0.464 80 T N 0.057 114.738 114.554 0.211 0.000 2.894 80 T HA 0.279 4.648 4.350 0.032 0.000 0.309 80 T C -0.881 173.871 174.700 0.087 0.000 1.208 80 T CA -0.484 61.761 62.100 0.242 0.000 1.016 80 T CB 1.152 70.312 68.868 0.487 0.000 1.192 80 T HN 0.477 nan 8.240 nan 0.000 0.491 81 S N 1.977 117.704 115.700 0.044 0.000 2.549 81 S HA 0.365 4.855 4.470 0.032 0.000 0.286 81 S C 1.679 176.220 174.600 -0.099 0.000 1.314 81 S CA 0.217 58.405 58.200 -0.021 0.000 1.062 81 S CB 0.232 63.415 63.200 -0.030 0.000 0.865 81 S HN 0.909 nan 8.310 nan 0.000 0.498 82 A N 4.918 127.646 122.820 -0.154 0.000 2.076 82 A HA 0.075 4.415 4.320 0.032 0.000 0.220 82 A C 2.295 179.743 177.584 -0.226 0.000 1.160 82 A CA 1.703 53.553 52.037 -0.312 0.000 0.653 82 A CB -1.113 17.531 19.000 -0.593 0.000 0.801 82 A HN 1.239 nan 8.150 nan 0.000 0.455 83 A N -0.258 122.469 122.820 -0.154 0.000 2.067 83 A HA -0.097 4.242 4.320 0.032 0.000 0.219 83 A C 1.491 178.979 177.584 -0.159 0.000 1.158 83 A CA 1.571 53.532 52.037 -0.127 0.000 0.661 83 A CB -0.349 18.600 19.000 -0.085 0.000 0.801 83 A HN 0.418 nan 8.150 nan 0.000 0.452 84 D N -0.382 119.877 120.400 -0.234 0.000 2.347 84 D HA 0.124 4.784 4.640 0.032 0.000 0.215 84 D C 0.735 176.741 176.300 -0.490 0.000 0.976 84 D CA 0.757 54.491 54.000 -0.444 0.000 0.884 84 D CB -0.006 40.383 40.800 -0.686 0.000 0.915 84 D HN 0.726 nan 8.370 nan 0.000 0.526 85 I N -4.826 115.614 120.570 -0.216 0.000 3.042 85 I HA 0.468 4.658 4.170 0.032 0.000 0.310 85 I C -0.663 175.547 176.117 0.156 0.000 1.117 85 I CA -1.574 59.730 61.300 0.006 0.000 1.003 85 I CB 1.695 39.759 38.000 0.108 0.000 1.228 85 I HN -0.240 nan 8.210 nan 0.000 0.443 86 W N 3.865 125.251 121.300 0.144 0.000 2.181 86 W HA 0.507 5.191 4.660 0.038 0.000 0.335 86 W C -0.260 176.348 176.519 0.148 0.000 1.310 86 W CA 0.822 58.268 57.345 0.168 0.000 1.226 86 W CB 0.878 30.542 29.460 0.341 0.000 1.155 86 W HN 0.794 nan 8.180 nan 0.000 0.565 87 T N 4.422 118.452 114.554 -0.873 0.000 2.906 87 T HA 0.585 4.955 4.350 0.032 0.000 0.295 87 T C -2.665 170.896 174.700 -1.899 0.000 1.061 87 T CA -2.142 59.322 62.100 -1.060 0.000 1.000 87 T CB 1.737 70.313 68.868 -0.486 0.000 1.103 87 T HN 0.319 nan 8.240 nan 0.000 0.486 88 P HA 0.268 nan 4.420 nan 0.000 0.277 88 P C -0.540 176.534 177.300 -0.378 0.000 1.240 88 P CA -0.243 62.315 63.100 -0.903 0.000 0.798 88 P CB 0.582 31.977 31.700 -0.509 0.000 0.979 89 D N 1.914 122.258 120.400 -0.094 0.000 3.168 89 D HA 0.087 4.746 4.640 0.032 0.000 0.255 89 D C 0.085 176.479 176.300 0.157 0.000 1.314 89 D CA -0.316 53.712 54.000 0.047 0.000 0.900 89 D CB -0.465 40.422 40.800 0.145 0.000 1.072 89 D HN 0.085 nan 8.370 nan 0.000 0.487 90 I N 1.306 121.945 120.570 0.114 0.000 2.533 90 I HA 0.134 4.323 4.170 0.032 0.000 0.284 90 I C 0.483 176.745 176.117 0.242 0.000 1.109 90 I CA 0.254 61.666 61.300 0.186 0.000 1.412 90 I CB 0.519 38.594 38.000 0.125 0.000 1.396 90 I HN 0.025 nan 8.210 nan 0.000 0.543 91 T N 4.731 119.472 114.554 0.312 0.000 2.900 91 T HA 0.587 4.956 4.350 0.032 0.000 0.295 91 T C -0.001 174.810 174.700 0.185 0.000 1.044 91 T CA -0.625 61.647 62.100 0.287 0.000 0.995 91 T CB 2.038 71.094 68.868 0.313 0.000 1.072 91 T HN 0.678 nan 8.240 nan 0.000 0.473 92 A N 1.436 124.282 122.820 0.044 0.000 2.488 92 A HA 0.377 4.716 4.320 0.032 0.000 0.249 92 A C 0.234 177.817 177.584 -0.002 0.000 1.083 92 A CA -0.034 51.754 52.037 -0.415 0.000 0.768 92 A CB -0.192 18.581 19.000 -0.378 0.000 1.017 92 A HN 0.882 nan 8.150 nan 0.000 0.496 93 Y N 1.505 121.720 120.300 -0.142 0.000 2.544 93 Y HA 0.037 4.606 4.550 0.032 0.000 0.286 93 Y C 1.739 177.664 175.900 0.040 0.000 1.141 93 Y CA 0.706 58.841 58.100 0.059 0.000 1.299 93 Y CB -0.099 38.393 38.460 0.053 0.000 1.030 93 Y HN 0.733 nan 8.280 nan 0.000 0.543 94 S N -1.647 114.122 115.700 0.115 0.000 2.901 94 S HA 0.224 4.713 4.470 0.032 0.000 0.248 94 S C 0.187 174.858 174.600 0.118 0.000 1.021 94 S CA -0.514 57.756 58.200 0.116 0.000 1.090 94 S CB -0.546 62.726 63.200 0.120 0.000 1.039 94 S HN 0.140 nan 8.310 nan 0.000 0.514 95 S N 1.392 117.141 115.700 0.083 0.000 2.593 95 S HA 0.425 4.914 4.470 0.032 0.000 0.269 95 S C 0.955 175.599 174.600 0.073 0.000 1.334 95 S CA 0.348 58.607 58.200 0.098 0.000 1.015 95 S CB 0.924 64.160 63.200 0.060 0.000 0.912 95 S HN 0.669 nan 8.310 nan 0.000 0.541 96 T N -1.639 112.955 114.554 0.068 0.000 3.043 96 T HA 0.390 4.759 4.350 0.032 0.000 0.272 96 T C 0.358 175.071 174.700 0.022 0.000 0.990 96 T CA -0.568 61.553 62.100 0.035 0.000 0.897 96 T CB -0.115 68.766 68.868 0.021 0.000 1.111 96 T HN 0.662 nan 8.240 nan 0.000 0.529 97 R N 1.094 121.612 120.500 0.029 0.000 2.707 97 R HA 0.519 4.878 4.340 0.032 0.000 0.272 97 R C -3.201 173.108 176.300 0.015 0.000 1.011 97 R CA -1.998 54.112 56.100 0.017 0.000 0.893 97 R CB 1.131 31.443 30.300 0.020 0.000 1.233 97 R HN 0.046 nan 8.270 nan 0.000 0.464 98 P HA -0.011 nan 4.420 nan 0.000 0.264 98 P C -0.250 177.060 177.300 0.017 0.000 1.183 98 P CA -0.214 62.884 63.100 -0.003 0.000 0.763 98 P CB 0.413 32.105 31.700 -0.013 0.000 0.807 99 V N 3.955 123.887 119.914 0.030 0.000 2.720 99 V HA -0.102 4.037 4.120 0.032 0.000 0.307 99 V C 0.803 176.908 176.094 0.017 0.000 1.071 99 V CA 0.690 63.017 62.300 0.045 0.000 1.199 99 V CB -0.293 31.574 31.823 0.074 0.000 0.900 99 V HN 0.518 nan 8.190 nan 0.000 0.494 100 Q N 2.967 122.769 119.800 0.003 0.000 2.271 100 Q HA 0.513 4.872 4.340 0.032 0.000 0.258 100 Q C -0.943 175.040 176.000 -0.028 0.000 0.936 100 Q CA -0.628 55.168 55.803 -0.011 0.000 0.909 100 Q CB 2.193 30.923 28.738 -0.014 0.000 1.253 100 Q HN 0.610 nan 8.270 nan 0.000 0.440 101 V N 4.668 124.571 119.914 -0.019 0.000 2.407 101 V HA 0.144 4.284 4.120 0.032 0.000 0.278 101 V C 0.682 176.757 176.094 -0.032 0.000 1.037 101 V CA -0.110 62.174 62.300 -0.026 0.000 0.900 101 V CB 1.052 32.875 31.823 0.000 0.000 0.983 101 V HN 0.784 nan 8.190 nan 0.000 0.459 102 L N 3.531 124.724 121.223 -0.049 0.000 2.616 102 L HA 0.250 4.609 4.340 0.032 0.000 0.229 102 L C 0.854 177.697 176.870 -0.046 0.000 1.110 102 L CA 0.260 55.075 54.840 -0.043 0.000 0.884 102 L CB 0.355 42.389 42.059 -0.041 0.000 1.115 102 L HN 0.776 nan 8.230 nan 0.000 0.481 103 S N -1.460 114.207 115.700 -0.054 0.000 2.599 103 S HA 0.686 5.176 4.470 0.032 0.000 0.287 103 S C -2.820 171.767 174.600 -0.022 0.000 1.105 103 S CA -1.458 56.705 58.200 -0.062 0.000 0.899 103 S CB 1.679 64.805 63.200 -0.122 0.000 1.100 103 S HN -0.233 nan 8.310 nan 0.000 0.482 104 P HA 0.182 nan 4.420 nan 0.000 0.266 104 P C -0.700 176.660 177.300 0.100 0.000 1.195 104 P CA -0.088 63.032 63.100 0.033 0.000 0.768 104 P CB 0.213 31.927 31.700 0.024 0.000 0.838 105 Q N 2.627 122.507 119.800 0.135 0.000 3.026 105 Q HA 0.277 4.637 4.340 0.032 0.000 0.258 105 Q C -0.128 175.979 176.000 0.179 0.000 1.388 105 Q CA 0.401 56.352 55.803 0.248 0.000 1.000 105 Q CB -0.598 28.224 28.738 0.140 0.000 1.634 105 Q HN 0.477 nan 8.270 nan 0.000 0.571 106 I N 0.144 120.869 120.570 0.258 0.000 2.545 106 I HA 0.674 4.864 4.170 0.032 0.000 0.292 106 I C -0.374 175.867 176.117 0.207 0.000 1.040 106 I CA -1.090 60.295 61.300 0.141 0.000 1.068 106 I CB 2.131 40.186 38.000 0.093 0.000 1.251 106 I HN 0.193 nan 8.210 nan 0.000 0.424 107 A N 5.135 127.999 122.820 0.074 0.000 2.386 107 A HA 0.893 5.232 4.320 0.032 0.000 0.308 107 A C -1.084 176.482 177.584 -0.031 0.000 1.128 107 A CA -0.598 51.475 52.037 0.059 0.000 0.789 107 A CB 1.839 20.787 19.000 -0.086 0.000 1.325 107 A HN 0.398 nan 8.150 nan 0.000 0.437 108 V N 1.298 121.159 119.914 -0.088 0.000 2.384 108 V HA 0.456 4.595 4.120 0.032 0.000 0.287 108 V C -0.447 175.479 176.094 -0.280 0.000 1.020 108 V CA -0.451 61.755 62.300 -0.158 0.000 0.850 108 V CB 1.202 32.967 31.823 -0.098 0.000 0.987 108 V HN 0.627 nan 8.190 nan 0.000 0.436 109 V N 3.890 123.528 119.914 -0.460 0.000 2.483 109 V HA 0.590 4.729 4.120 0.032 0.000 0.295 109 V C 0.306 176.230 176.094 -0.283 0.000 1.035 109 V CA -0.280 61.739 62.300 -0.468 0.000 0.896 109 V CB 1.970 33.372 31.823 -0.701 0.000 0.986 109 V HN 0.907 nan 8.190 nan 0.000 0.447 110 T N 1.870 116.297 114.554 -0.211 0.000 2.885 110 T HA 0.318 4.687 4.350 0.032 0.000 0.285 110 T C 1.036 175.362 174.700 -0.624 0.000 1.019 110 T CA -0.128 61.832 62.100 -0.232 0.000 1.010 110 T CB 1.238 69.953 68.868 -0.257 0.000 1.022 110 T HN 1.012 nan 8.240 nan 0.000 0.466 111 H N 1.053 119.484 119.070 -1.065 0.000 2.492 111 H HA -0.132 4.442 4.556 0.029 0.000 0.296 111 H C 1.424 176.188 175.328 -0.939 0.000 1.095 111 H CA 2.029 56.942 56.048 -1.892 0.000 1.281 111 H CB -0.060 28.813 29.762 -1.482 0.000 1.374 111 H HN 0.557 nan 8.280 nan 0.000 0.545 112 D N -0.434 119.311 120.400 -1.092 0.000 2.349 112 D HA 0.059 4.719 4.640 0.032 0.000 0.224 112 D C 1.679 177.743 176.300 -0.394 0.000 1.029 112 D CA 0.633 54.226 54.000 -0.678 0.000 0.879 112 D CB -0.314 40.112 40.800 -0.624 0.000 0.906 112 D HN 0.689 nan 8.370 nan 0.000 0.528 113 G N 0.186 108.763 108.800 -0.371 0.000 2.176 113 G HA2 -0.242 3.738 3.960 0.032 0.000 0.232 113 G HA3 -0.242 3.738 3.960 0.032 0.000 0.232 113 G C 0.241 175.003 174.900 -0.230 0.000 0.986 113 G CA 0.209 45.182 45.100 -0.212 0.000 0.643 113 G HN 0.663 nan 8.290 nan 0.000 0.522 114 S N -0.566 114.962 115.700 -0.286 0.000 2.586 114 S HA 0.779 5.268 4.470 0.032 0.000 0.274 114 S C -0.014 174.344 174.600 -0.402 0.000 1.281 114 S CA -0.481 57.529 58.200 -0.316 0.000 1.035 114 S CB 2.907 65.951 63.200 -0.259 0.000 0.962 114 S HN 0.971 nan 8.310 nan 0.000 0.512 115 V N 3.213 122.753 119.914 -0.624 0.000 2.680 115 V HA 0.569 4.709 4.120 0.032 0.000 0.309 115 V C -0.361 175.321 176.094 -0.687 0.000 1.052 115 V CA -0.715 61.132 62.300 -0.755 0.000 0.908 115 V CB 1.809 32.869 31.823 -1.272 0.000 1.001 115 V HN 1.013 nan 8.190 nan 0.000 0.431 116 M N 4.949 124.306 119.600 -0.405 0.000 2.326 116 M HA 0.680 5.179 4.480 0.032 0.000 0.306 116 M C -2.319 173.978 176.300 -0.005 0.000 1.054 116 M CA -0.548 54.630 55.300 -0.203 0.000 0.922 116 M CB 1.913 34.435 32.600 -0.129 0.000 1.632 116 M HN 0.671 nan 8.290 nan 0.000 0.436 117 F N 6.448 126.343 119.950 -0.092 0.000 2.574 117 F HA 0.621 5.169 4.527 0.034 0.000 0.313 117 F C -1.783 174.023 175.800 0.011 0.000 1.130 117 F CA -1.034 56.965 58.000 -0.001 0.000 0.936 117 F CB 1.377 40.462 39.000 0.142 0.000 1.219 117 F HN 0.493 nan 8.300 nan 0.000 0.445 118 I N 7.804 128.089 120.570 -0.476 0.000 2.871 118 I HA 0.230 4.419 4.170 0.032 0.000 0.284 118 I C -2.531 173.275 176.117 -0.518 0.000 1.390 118 I CA -1.549 59.499 61.300 -0.421 0.000 0.958 118 I CB 1.032 38.897 38.000 -0.224 0.000 1.618 118 I HN 0.297 nan 8.210 nan 0.000 0.595 119 P HA 0.204 nan 4.420 nan 0.000 0.271 119 P C -0.217 176.953 177.300 -0.216 0.000 1.220 119 P CA -0.014 62.805 63.100 -0.468 0.000 0.768 119 P CB 1.347 32.770 31.700 -0.462 0.000 0.848 120 A N 4.260 126.986 122.820 -0.157 0.000 2.328 120 A HA 0.423 4.762 4.320 0.032 0.000 0.284 120 A C 0.052 177.558 177.584 -0.129 0.000 1.160 120 A CA -0.317 51.697 52.037 -0.039 0.000 0.818 120 A CB 0.322 19.329 19.000 0.011 0.000 1.087 120 A HN 0.585 nan 8.150 nan 0.000 0.504 121 Q N 0.895 120.515 119.800 -0.299 0.000 2.423 121 Q HA 0.532 4.891 4.340 0.032 0.000 0.278 121 Q C -0.774 174.982 176.000 -0.406 0.000 1.097 121 Q CA -0.849 54.747 55.803 -0.345 0.000 0.809 121 Q CB 2.758 31.282 28.738 -0.356 0.000 1.391 121 Q HN 0.760 nan 8.270 nan 0.000 0.428 122 R N 1.617 122.000 120.500 -0.196 0.000 2.338 122 R HA 0.578 4.938 4.340 0.032 0.000 0.317 122 R C -1.683 174.607 176.300 -0.016 0.000 0.968 122 R CA -0.588 55.444 56.100 -0.112 0.000 0.849 122 R CB 0.867 31.138 30.300 -0.050 0.000 1.128 122 R HN 0.582 nan 8.270 nan 0.000 0.448 123 L N 2.405 123.678 121.223 0.084 0.000 2.385 123 L HA 0.475 4.834 4.340 0.032 0.000 0.273 123 L C -1.336 175.681 176.870 0.244 0.000 0.990 123 L CA -0.034 54.927 54.840 0.201 0.000 0.821 123 L CB 2.528 44.807 42.059 0.367 0.000 1.279 123 L HN 0.503 nan 8.230 nan 0.000 0.412 124 S N 4.916 120.733 115.700 0.195 0.000 2.433 124 S HA 0.783 5.272 4.470 0.032 0.000 0.310 124 S C -0.872 173.865 174.600 0.229 0.000 1.097 124 S CA -0.356 57.941 58.200 0.161 0.000 1.103 124 S CB 0.409 63.647 63.200 0.064 0.000 0.992 124 S HN 0.522 nan 8.310 nan 0.000 0.469 125 F N 0.223 120.170 119.950 -0.004 0.000 2.664 125 F HA 0.689 5.236 4.527 0.033 0.000 0.317 125 F C -0.808 174.982 175.800 -0.017 0.000 1.108 125 F CA -1.651 56.337 58.000 -0.020 0.000 0.957 125 F CB 1.010 39.980 39.000 -0.051 0.000 1.365 125 F HN 0.249 nan 8.300 nan 0.000 0.475 126 M N 3.089 122.679 119.600 -0.017 0.000 2.227 126 M HA 0.389 4.888 4.480 0.032 0.000 0.349 126 M C -0.772 175.414 176.300 -0.191 0.000 1.443 126 M CA -0.059 55.185 55.300 -0.094 0.000 1.110 126 M CB 0.576 33.189 32.600 0.023 0.000 1.773 126 M HN 0.745 nan 8.290 nan 0.000 0.463 127 c N 3.557 122.002 118.600 -0.258 0.000 3.046 127 c HA 0.330 4.920 4.570 0.032 0.000 0.388 127 c C -1.448 172.569 174.090 -0.122 0.000 1.041 127 c CA -0.966 55.231 56.329 -0.219 0.000 1.241 127 c CB 1.587 43.802 42.510 -0.491 0.000 1.638 127 c HN 0.884 nan 8.230 nan 0.000 0.539 128 D N 6.402 126.770 120.400 -0.053 0.000 2.380 128 D HA 0.391 5.050 4.640 0.032 0.000 0.230 128 D C -1.243 175.037 176.300 -0.033 0.000 1.154 128 D CA -1.810 52.167 54.000 -0.039 0.000 0.859 128 D CB 1.593 42.377 40.800 -0.028 0.000 1.045 128 D HN 0.560 nan 8.370 nan 0.000 0.495 129 P HA 0.017 nan 4.420 nan 0.000 0.249 129 P C 0.026 177.275 177.300 -0.084 0.000 1.241 129 P CA -0.164 62.911 63.100 -0.041 0.000 0.781 129 P CB -0.122 31.588 31.700 0.017 0.000 1.088 130 T N 1.017 115.534 114.554 -0.061 0.000 2.849 130 T HA 0.239 4.608 4.350 0.032 0.000 0.289 130 T C 1.519 176.168 174.700 -0.086 0.000 1.010 130 T CA 1.804 63.871 62.100 -0.056 0.000 1.161 130 T CB -0.348 68.496 68.868 -0.040 0.000 0.989 130 T HN 0.416 nan 8.240 nan 0.000 0.523 131 G N 2.408 111.164 108.800 -0.073 0.000 2.194 131 G HA2 -0.288 3.692 3.960 0.032 0.000 0.236 131 G HA3 -0.288 3.692 3.960 0.032 0.000 0.236 131 G C 1.107 175.939 174.900 -0.113 0.000 0.987 131 G CA 0.157 45.206 45.100 -0.084 0.000 0.635 131 G HN 0.711 nan 8.290 nan 0.000 0.520 132 V N 1.984 121.814 119.914 -0.140 0.000 2.794 132 V HA -0.044 4.096 4.120 0.032 0.000 0.260 132 V C 1.938 178.025 176.094 -0.012 0.000 1.103 132 V CA 2.883 65.099 62.300 -0.139 0.000 1.125 132 V CB -0.166 31.603 31.823 -0.090 0.000 0.702 132 V HN 0.716 nan 8.190 nan 0.000 0.494 133 D N -0.763 119.632 120.400 -0.008 0.000 2.463 133 D HA 0.130 4.789 4.640 0.032 0.000 0.224 133 D C 0.516 176.810 176.300 -0.011 0.000 1.174 133 D CA 0.556 54.559 54.000 0.006 0.000 0.829 133 D CB 0.063 40.871 40.800 0.013 0.000 0.993 133 D HN 0.570 nan 8.370 nan 0.000 0.497 134 S N -1.250 114.434 115.700 -0.027 0.000 2.638 134 S HA 0.353 4.842 4.470 0.032 0.000 0.302 134 S C 0.981 175.564 174.600 -0.029 0.000 1.096 134 S CA -0.672 57.512 58.200 -0.027 0.000 0.953 134 S CB 2.650 65.830 63.200 -0.033 0.000 1.107 134 S HN -0.065 nan 8.310 nan 0.000 0.503 135 E N 0.666 120.853 120.200 -0.022 0.000 2.130 135 E HA -0.220 4.149 4.350 0.032 0.000 0.196 135 E C 1.207 177.791 176.600 -0.027 0.000 0.998 135 E CA 2.003 58.391 56.400 -0.020 0.000 0.806 135 E CB -0.205 29.486 29.700 -0.015 0.000 0.738 135 E HN 0.759 nan 8.360 nan 0.000 0.459 136 E N -0.196 119.982 120.200 -0.037 0.000 2.216 136 E HA 0.158 4.528 4.350 0.032 0.000 0.192 136 E C 0.942 177.499 176.600 -0.072 0.000 0.988 136 E CA 0.670 57.043 56.400 -0.045 0.000 0.834 136 E CB -0.081 29.593 29.700 -0.042 0.000 0.772 136 E HN 0.415 nan 8.360 nan 0.000 0.479 137 G N 0.308 109.051 108.800 -0.095 0.000 2.750 137 G HA2 -0.048 3.932 3.960 0.032 0.000 0.228 137 G HA3 -0.048 3.932 3.960 0.032 0.000 0.228 137 G C -0.068 174.680 174.900 -0.254 0.000 1.367 137 G CA -0.522 44.473 45.100 -0.175 0.000 0.871 137 G HN 0.571 nan 8.290 nan 0.000 0.560 138 A N -1.297 121.224 122.820 -0.497 0.000 2.281 138 A HA 0.952 5.292 4.320 0.032 0.000 0.329 138 A C 0.289 177.645 177.584 -0.379 0.000 1.122 138 A CA 0.623 52.363 52.037 -0.495 0.000 0.850 138 A CB 1.564 20.150 19.000 -0.690 0.000 1.207 138 A HN 1.642 nan 8.150 nan 0.000 0.495 139 T N 0.166 114.637 114.554 -0.137 0.000 2.881 139 T HA 0.555 4.924 4.350 0.032 0.000 0.290 139 T C -0.982 173.796 174.700 0.129 0.000 1.000 139 T CA -0.186 61.933 62.100 0.033 0.000 0.978 139 T CB 0.800 69.675 68.868 0.012 0.000 0.997 139 T HN 0.748 nan 8.240 nan 0.000 0.443 140 c N 2.172 120.920 118.600 0.247 0.000 2.994 140 c HA 1.006 5.596 4.570 0.032 0.000 0.304 140 c C -0.423 173.806 174.090 0.231 0.000 1.273 140 c CA -0.572 55.914 56.329 0.263 0.000 1.537 140 c CB 1.407 44.123 42.510 0.343 0.000 2.001 140 c HN 1.096 nan 8.230 nan 0.000 0.471 141 A N 0.852 123.813 122.820 0.234 0.000 2.520 141 A HA 0.854 5.194 4.320 0.032 0.000 0.298 141 A C -1.565 176.038 177.584 0.031 0.000 1.051 141 A CA -0.442 51.642 52.037 0.080 0.000 0.690 141 A CB 1.615 20.642 19.000 0.045 0.000 1.281 141 A HN 1.566 nan 8.150 nan 0.000 0.402 142 V N 2.364 122.155 119.914 -0.204 0.000 2.711 142 V HA 0.520 4.660 4.120 0.032 0.000 0.304 142 V C -1.025 174.815 176.094 -0.424 0.000 1.097 142 V CA -0.719 61.356 62.300 -0.375 0.000 0.906 142 V CB 1.848 33.171 31.823 -0.833 0.000 1.015 142 V HN 0.898 nan 8.190 nan 0.000 0.427 143 K N 5.761 125.957 120.400 -0.341 0.000 2.205 143 K HA 0.548 4.887 4.320 0.032 0.000 0.279 143 K C -1.373 174.789 176.600 -0.729 0.000 1.027 143 K CA -0.014 56.073 56.287 -0.333 0.000 0.932 143 K CB 1.208 33.641 32.500 -0.113 0.000 1.032 143 K HN 0.561 nan 8.250 nan 0.000 0.466 144 F N 0.378 120.076 119.950 -0.420 0.000 2.495 144 F HA 0.591 5.137 4.527 0.032 0.000 0.327 144 F C 0.752 176.303 175.800 -0.414 0.000 1.103 144 F CA -0.307 57.450 58.000 -0.405 0.000 0.949 144 F CB 2.428 41.389 39.000 -0.065 0.000 1.142 144 F HN 0.650 nan 8.300 nan 0.000 0.457 145 G N 0.363 109.025 108.800 -0.231 0.000 2.495 145 G HA2 0.390 4.369 3.960 0.032 0.000 0.294 145 G HA3 0.390 4.369 3.960 0.032 0.000 0.294 145 G C -1.608 173.498 174.900 0.343 0.000 1.397 145 G CA -0.872 44.280 45.100 0.088 0.000 0.790 145 G HN 0.619 nan 8.290 nan 0.000 0.486 146 S N -0.753 115.176 115.700 0.381 0.000 2.572 146 S HA 0.189 4.678 4.470 0.032 0.000 0.279 146 S C 0.842 175.738 174.600 0.494 0.000 1.341 146 S CA -0.067 58.379 58.200 0.409 0.000 1.043 146 S CB 0.467 63.905 63.200 0.396 0.000 0.887 146 S HN 0.614 nan 8.310 nan 0.000 0.516 147 W N 3.838 125.276 121.300 0.229 0.000 2.576 147 W HA 0.057 4.736 4.660 0.031 0.000 0.275 147 W C 1.219 177.763 176.519 0.042 0.000 1.241 147 W CA 1.147 58.571 57.345 0.133 0.000 1.328 147 W CB 0.126 29.638 29.460 0.087 0.000 1.092 147 W HN 0.707 nan 8.180 nan 0.000 0.586 148 V N -3.153 116.816 119.914 0.093 0.000 3.604 148 V HA 0.268 4.407 4.120 0.032 0.000 0.277 148 V C -0.483 175.502 176.094 -0.182 0.000 1.399 148 V CA -0.069 62.150 62.300 -0.136 0.000 1.034 148 V CB -0.793 30.909 31.823 -0.202 0.000 0.824 148 V HN -0.065 nan 8.190 nan 0.000 0.439 149 Y N 2.685 123.064 120.300 0.131 0.000 2.330 149 Y HA 0.711 5.281 4.550 0.033 0.000 0.336 149 Y C 1.132 177.076 175.900 0.074 0.000 1.036 149 Y CA -0.171 57.992 58.100 0.104 0.000 1.125 149 Y CB 1.617 40.153 38.460 0.126 0.000 1.194 149 Y HN 0.301 nan 8.280 nan 0.000 0.469 150 S N 0.817 116.588 115.700 0.118 0.000 2.641 150 S HA 0.276 4.765 4.470 0.032 0.000 0.261 150 S C 1.451 175.964 174.600 -0.145 0.000 1.257 150 S CA -0.214 57.838 58.200 -0.247 0.000 0.983 150 S CB 0.764 63.587 63.200 -0.628 0.000 0.990 150 S HN 0.916 nan 8.310 nan 0.000 0.572 151 G N -0.775 107.819 108.800 -0.344 0.000 2.848 151 G HA2 0.086 4.065 3.960 0.032 0.000 0.208 151 G HA3 0.086 4.065 3.960 0.032 0.000 0.208 151 G C 0.500 175.370 174.900 -0.050 0.000 1.152 151 G CA -0.045 44.948 45.100 -0.178 0.000 0.789 151 G HN 0.569 nan 8.290 nan 0.000 0.531 152 F N 0.488 120.382 119.950 -0.093 0.000 2.615 152 F HA 0.244 4.791 4.527 0.033 0.000 0.297 152 F C 2.260 178.041 175.800 -0.033 0.000 1.124 152 F CA 0.244 58.212 58.000 -0.054 0.000 1.451 152 F CB 0.255 39.220 39.000 -0.057 0.000 1.103 152 F HN 0.186 nan 8.300 nan 0.000 0.569 153 E N -0.596 119.700 120.200 0.161 0.000 2.256 153 E HA 0.265 4.634 4.350 0.032 0.000 0.198 153 E C 0.145 176.722 176.600 -0.039 0.000 0.908 153 E CA 0.501 56.933 56.400 0.053 0.000 0.915 153 E CB 0.782 30.553 29.700 0.120 0.000 0.890 153 E HN 0.070 nan 8.360 nan 0.000 0.484 154 I N 1.508 122.090 120.570 0.020 0.000 2.439 154 I HA 0.236 4.426 4.170 0.032 0.000 0.285 154 I C -1.006 175.146 176.117 0.058 0.000 1.021 154 I CA -0.876 60.437 61.300 0.022 0.000 1.091 154 I CB 1.736 39.771 38.000 0.059 0.000 1.242 154 I HN -0.050 nan 8.210 nan 0.000 0.439 155 D N 6.533 126.965 120.400 0.054 0.000 2.253 155 D HA 0.596 5.255 4.640 0.032 0.000 0.249 155 D C -0.873 175.469 176.300 0.070 0.000 1.049 155 D CA -0.005 54.030 54.000 0.058 0.000 0.929 155 D CB 1.448 42.281 40.800 0.055 0.000 1.176 155 D HN 0.285 nan 8.370 nan 0.000 0.437 156 L N 2.233 123.498 121.223 0.069 0.000 2.342 156 L HA 0.557 4.917 4.340 0.032 0.000 0.271 156 L C 0.104 177.011 176.870 0.062 0.000 1.008 156 L CA -0.866 54.018 54.840 0.074 0.000 0.818 156 L CB 1.828 43.937 42.059 0.083 0.000 1.296 156 L HN 0.434 nan 8.230 nan 0.000 0.427 157 K N 0.088 120.522 120.400 0.058 0.000 2.533 157 K HA 0.763 5.103 4.320 0.032 0.000 0.272 157 K C -1.269 175.355 176.600 0.039 0.000 0.985 157 K CA -0.706 55.609 56.287 0.047 0.000 0.876 157 K CB 2.336 34.862 32.500 0.043 0.000 1.452 157 K HN 0.550 nan 8.250 nan 0.000 0.439 158 T N -1.740 112.835 114.554 0.035 0.000 2.887 158 T HA 0.288 4.657 4.350 0.032 0.000 0.288 158 T C -0.091 174.622 174.700 0.021 0.000 1.021 158 T CA -0.761 61.355 62.100 0.027 0.000 1.000 158 T CB 1.523 70.413 68.868 0.037 0.000 1.034 158 T HN 0.519 nan 8.240 nan 0.000 0.467 159 D N 0.754 121.163 120.400 0.014 0.000 2.277 159 D HA 0.091 4.750 4.640 0.032 0.000 0.208 159 D C 0.744 177.052 176.300 0.014 0.000 0.962 159 D CA 1.138 55.145 54.000 0.011 0.000 0.865 159 D CB 0.457 41.260 40.800 0.005 0.000 0.939 159 D HN 0.704 nan 8.370 nan 0.000 0.510 160 T N -0.968 113.596 114.554 0.018 0.000 2.885 160 T HA 0.157 4.526 4.350 0.032 0.000 0.322 160 T C -0.846 173.869 174.700 0.025 0.000 1.387 160 T CA -0.664 61.447 62.100 0.019 0.000 1.041 160 T CB 1.678 70.556 68.868 0.017 0.000 1.287 160 T HN -0.399 nan 8.240 nan 0.000 0.491 161 D N 1.202 121.615 120.400 0.022 0.000 2.323 161 D HA 0.110 4.769 4.640 0.032 0.000 0.209 161 D C 0.399 176.711 176.300 0.020 0.000 0.973 161 D CA 0.720 54.734 54.000 0.022 0.000 0.874 161 D CB 0.323 41.133 40.800 0.017 0.000 0.930 161 D HN 0.303 nan 8.370 nan 0.000 0.521 162 Q N 0.862 120.673 119.800 0.018 0.000 2.314 162 Q HA 0.213 4.572 4.340 0.032 0.000 0.257 162 Q C -0.271 175.743 176.000 0.023 0.000 0.975 162 Q CA -0.394 55.418 55.803 0.015 0.000 0.933 162 Q CB 1.576 30.322 28.738 0.012 0.000 1.195 162 Q HN -0.027 nan 8.270 nan 0.000 0.426 163 V N 2.937 122.863 119.914 0.019 0.000 2.617 163 V HA -0.097 4.043 4.120 0.032 0.000 0.304 163 V C 0.769 176.881 176.094 0.030 0.000 1.040 163 V CA 0.043 62.363 62.300 0.032 0.000 1.149 163 V CB 0.391 32.216 31.823 0.003 0.000 0.914 163 V HN 0.633 nan 8.190 nan 0.000 0.487 164 D N 4.365 124.792 120.400 0.045 0.000 2.412 164 D HA 0.066 4.725 4.640 0.032 0.000 0.257 164 D C 0.551 176.879 176.300 0.047 0.000 1.217 164 D CA 0.361 54.387 54.000 0.044 0.000 0.897 164 D CB 0.853 41.684 40.800 0.052 0.000 1.132 164 D HN 0.499 nan 8.370 nan 0.000 0.493 165 L N 2.826 124.075 121.223 0.043 0.000 2.693 165 L HA -0.008 4.351 4.340 0.032 0.000 0.235 165 L C 2.099 179.029 176.870 0.100 0.000 1.127 165 L CA -0.027 54.850 54.840 0.062 0.000 0.914 165 L CB 0.118 42.180 42.059 0.005 0.000 1.193 165 L HN 0.331 nan 8.230 nan 0.000 0.502 166 S N -2.064 113.682 115.700 0.077 0.000 2.555 166 S HA -0.028 4.462 4.470 0.032 0.000 0.230 166 S C 1.343 175.997 174.600 0.090 0.000 0.978 166 S CA 0.504 58.751 58.200 0.077 0.000 0.934 166 S CB -0.051 63.185 63.200 0.060 0.000 0.766 166 S HN 0.261 nan 8.310 nan 0.000 0.533 167 S N 0.227 115.983 115.700 0.093 0.000 2.602 167 S HA 0.312 4.801 4.470 0.032 0.000 0.240 167 S C -0.345 174.310 174.600 0.092 0.000 0.992 167 S CA -0.722 57.525 58.200 0.079 0.000 0.971 167 S CB -0.245 62.981 63.200 0.044 0.000 0.855 167 S HN 0.634 nan 8.310 nan 0.000 0.481 168 Y N 2.605 122.924 120.300 0.031 0.000 2.425 168 Y HA 0.193 4.762 4.550 0.032 0.000 0.331 168 Y C 0.088 176.058 175.900 0.117 0.000 1.157 168 Y CA -0.942 57.190 58.100 0.054 0.000 1.372 168 Y CB 0.161 38.645 38.460 0.040 0.000 1.253 168 Y HN 0.308 nan 8.280 nan 0.000 0.536 169 Y N 6.481 126.425 120.300 -0.593 0.000 2.713 169 Y HA 0.178 4.747 4.550 0.032 0.000 0.341 169 Y C 1.067 176.873 175.900 -0.156 0.000 1.167 169 Y CA -0.448 57.448 58.100 -0.340 0.000 1.503 169 Y CB 0.234 38.474 38.460 -0.367 0.000 1.199 169 Y HN 0.803 nan 8.280 nan 0.000 0.525 170 A N 3.625 126.309 122.820 -0.226 0.000 2.076 170 A HA -0.147 4.192 4.320 0.032 0.000 0.220 170 A C 1.829 179.146 177.584 -0.446 0.000 1.160 170 A CA 1.939 53.846 52.037 -0.218 0.000 0.653 170 A CB -0.346 18.593 19.000 -0.102 0.000 0.801 170 A HN 0.634 nan 8.150 nan 0.000 0.455 171 S N -0.490 114.539 115.700 -1.118 0.000 2.601 171 S HA 0.223 4.712 4.470 0.032 0.000 0.244 171 S C 0.564 174.745 174.600 -0.697 0.000 1.001 171 S CA 0.167 57.857 58.200 -0.850 0.000 0.984 171 S CB -0.075 62.738 63.200 -0.645 0.000 0.842 171 S HN 0.596 nan 8.310 nan 0.000 0.474 172 S N 1.762 117.137 115.700 -0.542 0.000 2.566 172 S HA 0.076 4.565 4.470 0.032 0.000 0.280 172 S C 1.428 176.019 174.600 -0.015 0.000 1.343 172 S CA -0.138 58.043 58.200 -0.031 0.000 1.036 172 S CB 0.467 63.715 63.200 0.079 0.000 0.866 172 S HN 0.182 nan 8.310 nan 0.000 0.526 173 K N 1.815 122.209 120.400 -0.010 0.000 2.209 173 K HA -0.030 4.309 4.320 0.032 0.000 0.204 173 K C -0.253 176.069 176.600 -0.463 0.000 1.048 173 K CA 1.221 57.345 56.287 -0.272 0.000 0.940 173 K CB -0.313 31.938 32.500 -0.415 0.000 0.729 173 K HN 0.682 nan 8.250 nan 0.000 0.451 174 Y N 0.948 121.355 120.300 0.180 0.000 2.429 174 Y HA 0.199 4.768 4.550 0.032 0.000 0.342 174 Y C 0.364 176.420 175.900 0.260 0.000 1.004 174 Y CA -1.388 56.855 58.100 0.238 0.000 1.075 174 Y CB 1.357 40.008 38.460 0.319 0.000 1.214 174 Y HN -0.023 nan 8.280 nan 0.000 0.455 175 E N 2.877 123.261 120.200 0.307 0.000 2.214 175 E HA 0.484 4.853 4.350 0.032 0.000 0.274 175 E C -1.186 175.468 176.600 0.090 0.000 0.977 175 E CA -0.749 55.755 56.400 0.173 0.000 0.827 175 E CB 1.446 31.204 29.700 0.097 0.000 1.130 175 E HN 0.452 nan 8.360 nan 0.000 0.394 176 I N 4.666 125.155 120.570 -0.135 0.000 2.325 176 I HA 0.049 4.238 4.170 0.032 0.000 0.291 176 I C 1.124 177.201 176.117 -0.066 0.000 1.019 176 I CA -0.311 60.889 61.300 -0.166 0.000 1.302 176 I CB 0.889 38.618 38.000 -0.451 0.000 1.401 176 I HN 0.792 nan 8.210 nan 0.000 0.485 177 L N 4.481 125.706 121.223 0.002 0.000 2.127 177 L HA 0.016 4.375 4.340 0.032 0.000 0.203 177 L C 0.864 177.727 176.870 -0.012 0.000 1.080 177 L CA 0.751 55.591 54.840 -0.001 0.000 0.768 177 L CB -0.247 41.819 42.059 0.012 0.000 0.924 177 L HN 0.796 nan 8.230 nan 0.000 0.444 178 S N -1.249 114.447 115.700 -0.007 0.000 2.567 178 S HA 0.763 5.252 4.470 0.032 0.000 0.270 178 S C -1.187 173.402 174.600 -0.017 0.000 1.152 178 S CA -0.360 57.831 58.200 -0.016 0.000 0.835 178 S CB 2.309 65.507 63.200 -0.005 0.000 1.115 178 S HN 0.115 nan 8.310 nan 0.000 0.459 179 A N 1.708 124.510 122.820 -0.030 0.000 2.442 179 A HA 0.816 5.155 4.320 0.032 0.000 0.284 179 A C -0.182 177.384 177.584 -0.031 0.000 1.058 179 A CA -0.260 51.754 52.037 -0.039 0.000 0.738 179 A CB 1.022 19.983 19.000 -0.064 0.000 1.242 179 A HN 1.756 nan 8.150 nan 0.000 0.421 180 T N -0.053 114.482 114.554 -0.031 0.000 2.924 180 T HA 0.768 5.137 4.350 0.032 0.000 0.291 180 T C -0.677 174.005 174.700 -0.031 0.000 1.045 180 T CA -0.669 61.420 62.100 -0.019 0.000 1.015 180 T CB 1.627 70.491 68.868 -0.007 0.000 1.103 180 T HN 0.941 nan 8.240 nan 0.000 0.496 181 Q N 0.661 120.460 119.800 -0.002 0.000 2.290 181 Q HA 0.611 4.971 4.340 0.032 0.000 0.269 181 Q C -1.589 174.432 176.000 0.034 0.000 1.016 181 Q CA -0.889 54.923 55.803 0.015 0.000 0.754 181 Q CB 1.848 30.636 28.738 0.083 0.000 1.247 181 Q HN 0.640 nan 8.270 nan 0.000 0.451 182 T N 1.986 116.559 114.554 0.032 0.000 2.879 182 T HA 0.366 4.735 4.350 0.032 0.000 0.290 182 T C -0.737 173.989 174.700 0.043 0.000 0.993 182 T CA -0.734 61.386 62.100 0.033 0.000 0.975 182 T CB 1.628 70.509 68.868 0.021 0.000 0.981 182 T HN 0.576 nan 8.240 nan 0.000 0.439 183 R N 2.677 123.204 120.500 0.045 0.000 2.421 183 R HA 0.207 4.566 4.340 0.032 0.000 0.305 183 R C -0.463 175.862 176.300 0.041 0.000 1.039 183 R CA 0.185 56.314 56.100 0.049 0.000 1.003 183 R CB 0.364 30.691 30.300 0.046 0.000 0.959 183 R HN 0.621 nan 8.270 nan 0.000 0.427 184 Q N 2.609 122.436 119.800 0.045 0.000 2.365 184 Q HA 0.404 4.764 4.340 0.032 0.000 0.269 184 Q C -1.288 174.728 176.000 0.028 0.000 1.061 184 Q CA -1.024 54.800 55.803 0.036 0.000 0.816 184 Q CB 3.077 31.838 28.738 0.038 0.000 1.325 184 Q HN 0.355 nan 8.270 nan 0.000 0.446 185 V N 2.608 122.522 119.914 -0.000 0.000 2.334 185 V HA 0.236 4.376 4.120 0.032 0.000 0.281 185 V C -0.711 175.314 176.094 -0.115 0.000 1.016 185 V CA -0.712 61.542 62.300 -0.076 0.000 0.832 185 V CB 1.446 33.203 31.823 -0.111 0.000 0.999 185 V HN 0.701 nan 8.190 nan 0.000 0.439 186 Q N 4.206 123.951 119.800 -0.093 0.000 2.303 186 Q HA 0.430 4.789 4.340 0.032 0.000 0.257 186 Q C -0.243 175.625 176.000 -0.220 0.000 0.941 186 Q CA -0.095 55.622 55.803 -0.145 0.000 0.931 186 Q CB 0.829 29.505 28.738 -0.103 0.000 1.215 186 Q HN 0.714 nan 8.270 nan 0.000 0.437 187 H N 1.665 120.648 119.070 -0.144 0.000 2.517 187 H HA 0.421 4.996 4.556 0.032 0.000 0.346 187 H C -0.775 174.400 175.328 -0.256 0.000 1.222 187 H CA -0.166 55.852 56.048 -0.050 0.000 1.314 187 H CB 1.018 30.763 29.762 -0.029 0.000 1.609 187 H HN 0.575 nan 8.280 nan 0.000 0.571 188 Y N -1.284 119.115 120.300 0.164 0.000 2.644 188 Y HA 0.022 4.591 4.550 0.032 0.000 0.338 188 Y C 1.504 177.443 175.900 0.064 0.000 1.119 188 Y CA -0.452 57.698 58.100 0.083 0.000 1.060 188 Y CB 1.193 39.681 38.460 0.048 0.000 1.294 188 Y HN 0.714 nan 8.280 nan 0.000 0.472 189 S N 0.203 116.053 115.700 0.250 0.000 2.555 189 S HA -0.351 4.139 4.470 0.032 0.000 0.267 189 S C 2.084 176.751 174.600 0.112 0.000 1.109 189 S CA 1.940 60.223 58.200 0.138 0.000 1.578 189 S CB -1.511 61.762 63.200 0.120 0.000 1.234 189 S HN 0.974 nan 8.310 nan 0.000 0.413 190 C N 2.863 122.218 119.300 0.093 0.000 2.284 190 C HA -0.114 4.365 4.460 0.032 0.000 0.269 190 C C 1.968 177.012 174.990 0.090 0.000 1.133 190 C CA -0.295 58.766 59.018 0.072 0.000 1.794 190 C CB -2.320 25.450 27.740 0.049 0.000 1.976 190 C HN 0.741 nan 8.230 nan 0.000 0.424 191 C N 2.495 121.866 119.300 0.119 0.000 2.463 191 C HA 0.482 4.962 4.460 0.032 0.000 0.380 191 C C -0.293 174.780 174.990 0.138 0.000 1.264 191 C CA -0.464 58.626 59.018 0.120 0.000 2.161 191 C CB 0.240 28.059 27.740 0.130 0.000 2.515 191 C HN 0.583 nan 8.230 nan 0.000 0.565 192 P HA 0.057 nan 4.420 nan 0.000 0.235 192 P C -0.236 177.111 177.300 0.077 0.000 1.177 192 P CA 0.770 63.960 63.100 0.151 0.000 0.785 192 P CB 0.111 31.927 31.700 0.193 0.000 0.885 193 E N 2.759 122.917 120.200 -0.070 0.000 2.194 193 E HA 0.293 4.663 4.350 0.032 0.000 0.284 193 E C -2.262 173.981 176.600 -0.595 0.000 1.035 193 E CA -2.567 53.461 56.400 -0.621 0.000 0.836 193 E CB -0.503 28.839 29.700 -0.596 0.000 1.070 193 E HN 0.276 nan 8.360 nan 0.000 0.401 194 P HA 0.125 nan 4.420 nan 0.000 0.277 194 P C -1.124 175.843 177.300 -0.554 0.000 1.240 194 P CA -0.375 62.443 63.100 -0.471 0.000 0.798 194 P CB 0.492 31.919 31.700 -0.453 0.000 0.979 195 Y N 0.724 120.932 120.300 -0.154 0.000 2.429 195 Y HA 0.450 5.020 4.550 0.033 0.000 0.342 195 Y C 0.436 176.317 175.900 -0.030 0.000 1.004 195 Y CA -0.878 57.191 58.100 -0.053 0.000 1.075 195 Y CB 1.705 40.186 38.460 0.036 0.000 1.214 195 Y HN 0.099 nan 8.280 nan 0.000 0.455 196 I N 2.889 123.555 120.570 0.161 0.000 2.509 196 I HA 0.397 4.586 4.170 0.032 0.000 0.293 196 I C -0.921 175.297 176.117 0.169 0.000 1.020 196 I CA -1.051 60.316 61.300 0.112 0.000 1.088 196 I CB 1.310 39.350 38.000 0.066 0.000 1.267 196 I HN 0.736 nan 8.210 nan 0.000 0.430 197 D N 3.907 124.386 120.400 0.133 0.000 2.579 197 D HA 0.619 5.278 4.640 0.032 0.000 0.257 197 D C -1.285 175.065 176.300 0.084 0.000 1.176 197 D CA -0.625 53.441 54.000 0.110 0.000 0.914 197 D CB 2.026 42.890 40.800 0.107 0.000 1.431 197 D HN 0.118 nan 8.370 nan 0.000 0.454 198 V N 0.978 120.947 119.914 0.092 0.000 2.409 198 V HA 0.461 4.601 4.120 0.032 0.000 0.291 198 V C -0.617 175.534 176.094 0.095 0.000 1.020 198 V CA -0.819 61.547 62.300 0.111 0.000 0.848 198 V CB 1.143 33.064 31.823 0.164 0.000 0.990 198 V HN 0.624 nan 8.190 nan 0.000 0.430 199 N N 4.034 122.759 118.700 0.041 0.000 2.426 199 N HA 0.377 5.137 4.740 0.032 0.000 0.257 199 N C -0.945 174.539 175.510 -0.044 0.000 1.002 199 N CA -0.381 52.663 53.050 -0.009 0.000 0.942 199 N CB 1.303 39.788 38.487 -0.003 0.000 1.112 199 N HN 0.609 nan 8.380 nan 0.000 0.499 200 L N 5.094 126.249 121.223 -0.113 0.000 2.257 200 L HA 0.534 4.894 4.340 0.032 0.000 0.290 200 L C -1.277 175.495 176.870 -0.164 0.000 1.044 200 L CA -0.439 54.270 54.840 -0.218 0.000 0.810 200 L CB 0.889 42.686 42.059 -0.437 0.000 1.193 200 L HN 0.260 nan 8.230 nan 0.000 0.425 201 V N 6.020 125.875 119.914 -0.099 0.000 2.444 201 V HA 0.553 4.692 4.120 0.032 0.000 0.294 201 V C -0.495 175.592 176.094 -0.012 0.000 1.022 201 V CA -0.640 61.641 62.300 -0.032 0.000 0.850 201 V CB 1.860 33.679 31.823 -0.007 0.000 0.992 201 V HN 0.505 nan 8.190 nan 0.000 0.426 202 V N 5.103 125.047 119.914 0.050 0.000 2.487 202 V HA 0.485 4.624 4.120 0.032 0.000 0.298 202 V C -0.114 176.115 176.094 0.225 0.000 1.028 202 V CA -0.915 61.437 62.300 0.087 0.000 0.860 202 V CB 1.946 33.793 31.823 0.040 0.000 0.991 202 V HN 0.752 nan 8.190 nan 0.000 0.427 203 K N 5.215 125.722 120.400 0.177 0.000 2.235 203 K HA 0.728 5.067 4.320 0.032 0.000 0.266 203 K C -1.115 175.637 176.600 0.255 0.000 0.980 203 K CA -0.283 56.108 56.287 0.173 0.000 0.849 203 K CB 1.803 34.336 32.500 0.055 0.000 1.098 203 K HN 0.673 nan 8.250 nan 0.000 0.445 204 F N 0.178 120.122 119.950 -0.009 0.000 2.686 204 F HA 0.640 5.186 4.527 0.033 0.000 0.311 204 F C -0.908 174.928 175.800 0.060 0.000 1.128 204 F CA -1.383 56.626 58.000 0.015 0.000 0.946 204 F CB 1.316 40.326 39.000 0.016 0.000 1.336 204 F HN 0.456 nan 8.300 nan 0.000 0.457 205 R N -0.030 120.580 120.500 0.183 0.000 2.781 205 R HA 0.499 4.858 4.340 0.032 0.000 0.269 205 R C -1.605 174.867 176.300 0.286 0.000 1.025 205 R CA -1.104 55.066 56.100 0.117 0.000 0.914 205 R CB 1.620 31.931 30.300 0.019 0.000 1.236 205 R HN 0.751 nan 8.270 nan 0.000 0.465 206 E N 1.389 121.705 120.200 0.193 0.000 2.414 206 E HA 0.023 4.393 4.350 0.032 0.000 0.263 206 E C -0.427 176.179 176.600 0.009 0.000 1.000 206 E CA 0.015 56.442 56.400 0.045 0.000 0.914 206 E CB 0.793 30.492 29.700 -0.002 0.000 0.948 206 E HN 0.200 nan 8.360 nan 0.000 0.444 207 R N 2.458 122.931 120.500 -0.045 0.000 2.590 207 R HA 0.064 4.424 4.340 0.032 0.000 0.274 207 R C 0.131 176.412 176.300 -0.032 0.000 1.061 207 R CA -0.074 56.011 56.100 -0.025 0.000 1.081 207 R CB 0.540 30.813 30.300 -0.045 0.000 0.984 207 R HN 0.395 nan 8.270 nan 0.000 0.448 208 R N 2.257 122.746 120.500 -0.018 0.000 2.531 208 R HA 0.235 4.594 4.340 0.032 0.000 0.273 208 R C 0.446 176.734 176.300 -0.021 0.000 1.070 208 R CA 0.039 56.129 56.100 -0.017 0.000 1.112 208 R CB 0.838 31.132 30.300 -0.009 0.000 1.049 208 R HN 0.828 nan 8.270 nan 0.000 0.508 209 A N 0.000 122.809 122.820 -0.019 0.000 2.254 209 A HA 0.000 4.339 4.320 0.032 0.000 0.244 209 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 209 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486