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 3oxq_1_B DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMXXXXXE EEIREAFRVX XXXXXXXISA DATA SEQUENCE AELRHVMTXX XXKLTDEEVD EMIREADIDG DGQVNYEEFV QMMT 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.023 176.000 0.038 0.000 1.003 3 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 3 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 4 L N 2.082 123.336 121.223 0.052 0.000 2.529 4 L HA 0.253 4.593 4.340 0.000 0.000 0.287 4 L C 0.452 177.347 176.870 0.040 0.000 1.241 4 L CA 1.066 55.947 54.840 0.070 0.000 0.857 4 L CB 0.503 42.617 42.059 0.091 0.000 1.113 4 L HN 0.985 nan 8.230 nan 0.000 0.504 5 T N -2.051 112.517 114.554 0.024 0.000 2.940 5 T HA 0.246 4.596 4.350 0.000 0.000 0.288 5 T C 0.869 175.572 174.700 0.005 0.000 1.045 5 T CA -0.646 61.458 62.100 0.006 0.000 1.018 5 T CB 1.554 70.414 68.868 -0.014 0.000 1.151 5 T HN 0.730 nan 8.240 nan 0.000 0.529 6 E N 0.302 120.505 120.200 0.004 0.000 2.130 6 E HA -0.213 4.137 4.350 0.000 0.000 0.196 6 E C 2.045 178.634 176.600 -0.017 0.000 0.998 6 E CA 1.739 58.142 56.400 0.005 0.000 0.806 6 E CB -0.884 28.818 29.700 0.003 0.000 0.738 6 E HN 0.874 nan 8.360 nan 0.000 0.459 7 E N 2.069 122.246 120.200 -0.040 0.000 2.047 7 E HA -0.230 4.120 4.350 0.000 0.000 0.191 7 E C 1.934 178.453 176.600 -0.134 0.000 0.987 7 E CA 1.551 57.910 56.400 -0.068 0.000 0.799 7 E CB -0.837 28.825 29.700 -0.063 0.000 0.752 7 E HN 0.533 nan 8.360 nan 0.000 0.449 8 Q N -0.528 119.161 119.800 -0.185 0.000 2.084 8 Q HA 0.006 4.347 4.340 0.000 0.000 0.202 8 Q C 2.453 178.171 176.000 -0.469 0.000 0.978 8 Q CA 1.445 56.986 55.803 -0.437 0.000 0.844 8 Q CB -0.285 28.245 28.738 -0.346 0.000 0.898 8 Q HN 0.643 nan 8.270 nan 0.000 0.426 9 I N 0.649 121.170 120.570 -0.081 0.000 2.151 9 I HA -0.357 3.813 4.170 0.000 0.000 0.243 9 I C 2.391 178.589 176.117 0.134 0.000 1.080 9 I CA 1.220 62.611 61.300 0.153 0.000 1.339 9 I CB -0.432 37.671 38.000 0.171 0.000 1.039 9 I HN 0.209 nan 8.210 nan 0.000 0.409 10 A N 0.369 123.198 122.820 0.014 0.000 1.877 10 A HA -0.235 4.085 4.320 0.000 0.000 0.216 10 A C 2.206 179.800 177.584 0.016 0.000 1.186 10 A CA 1.829 53.868 52.037 0.003 0.000 0.620 10 A CB -0.643 18.344 19.000 -0.022 0.000 0.822 10 A HN 0.483 nan 8.150 nan 0.000 0.443 11 E N -0.958 119.205 120.200 -0.062 0.000 2.085 11 E HA -0.185 4.165 4.350 0.000 0.000 0.194 11 E C 1.675 178.387 176.600 0.187 0.000 0.994 11 E CA 1.364 57.749 56.400 -0.026 0.000 0.801 11 E CB -0.343 29.250 29.700 -0.178 0.000 0.743 11 E HN 0.657 nan 8.360 nan 0.000 0.453 12 F N 1.291 121.396 119.950 0.259 0.000 2.234 12 F HA -0.065 4.462 4.527 0.000 0.000 0.299 12 F C 2.303 178.443 175.800 0.568 0.000 1.087 12 F CA 0.823 59.087 58.000 0.439 0.000 1.340 12 F CB -0.532 38.713 39.000 0.408 0.000 1.031 12 F HN -0.118 nan 8.300 nan 0.000 0.500 13 K N 0.922 121.599 120.400 0.462 0.000 2.147 13 K HA -0.136 4.184 4.320 0.000 0.000 0.205 13 K C 2.254 178.930 176.600 0.128 0.000 1.049 13 K CA 1.656 57.960 56.287 0.027 0.000 0.936 13 K CB -0.377 31.967 32.500 -0.260 0.000 0.722 13 K HN 0.292 nan 8.250 nan 0.000 0.446 14 E N 0.228 120.528 120.200 0.168 0.000 2.028 14 E HA -0.033 4.317 4.350 0.000 0.000 0.190 14 E C 2.071 178.797 176.600 0.210 0.000 0.984 14 E CA 1.366 57.850 56.400 0.139 0.000 0.800 14 E CB -1.274 28.485 29.700 0.099 0.000 0.758 14 E HN 0.455 nan 8.360 nan 0.000 0.448 15 A N 0.024 123.048 122.820 0.340 0.000 1.915 15 A HA -0.145 4.175 4.320 0.000 0.000 0.220 15 A C 2.234 180.073 177.584 0.425 0.000 1.198 15 A CA 2.116 54.443 52.037 0.484 0.000 0.647 15 A CB -0.881 18.540 19.000 0.701 0.000 0.825 15 A HN 0.686 nan 8.150 nan 0.000 0.456 16 F N 0.983 120.955 119.950 0.036 0.000 2.126 16 F HA -0.167 4.361 4.527 0.000 0.000 0.299 16 F C 2.664 178.395 175.800 -0.114 0.000 1.096 16 F CA 1.810 59.510 58.000 -0.501 0.000 1.255 16 F CB -0.477 38.282 39.000 -0.402 0.000 0.997 16 F HN 0.203 nan 8.300 nan 0.000 0.479 17 S N 0.671 116.389 115.700 0.030 0.000 2.370 17 S HA -0.196 4.274 4.470 0.000 0.000 0.226 17 S C 2.010 176.543 174.600 -0.110 0.000 1.033 17 S CA 1.570 59.739 58.200 -0.050 0.000 1.011 17 S CB -0.591 62.616 63.200 0.011 0.000 0.852 17 S HN 0.416 nan 8.310 nan 0.000 0.457 18 L N -0.502 120.675 121.223 -0.076 0.000 2.261 18 L HA -0.112 4.228 4.340 0.000 0.000 0.216 18 L C 1.612 178.202 176.870 -0.467 0.000 1.114 18 L CA 1.194 55.888 54.840 -0.243 0.000 0.777 18 L CB -0.568 41.320 42.059 -0.285 0.000 0.910 18 L HN 0.310 nan 8.230 nan 0.000 0.440 19 F N -1.826 117.974 119.950 -0.250 0.000 2.653 19 F HA 0.110 4.638 4.527 0.000 0.000 0.288 19 F C 1.079 176.658 175.800 -0.369 0.000 1.121 19 F CA -0.443 57.391 58.000 -0.277 0.000 1.384 19 F CB 0.175 39.011 39.000 -0.272 0.000 1.115 19 F HN -0.137 nan 8.300 nan 0.000 0.599 20 D N 1.571 121.744 120.400 -0.379 0.000 2.470 20 D HA 0.208 4.849 4.640 0.000 0.000 0.226 20 D C 1.181 177.378 176.300 -0.171 0.000 1.196 20 D CA 0.284 54.079 54.000 -0.342 0.000 0.979 20 D CB 0.761 41.272 40.800 -0.482 0.000 1.059 20 D HN 0.244 nan 8.370 nan 0.000 0.515 21 K N 2.726 123.055 120.400 -0.119 0.000 1.973 21 K HA -0.146 4.174 4.320 0.000 0.000 0.210 21 K C 1.367 177.931 176.600 -0.061 0.000 1.045 21 K CA 1.699 57.933 56.287 -0.088 0.000 0.937 21 K CB -0.864 31.592 32.500 -0.072 0.000 0.721 21 K HN 0.584 nan 8.250 nan 0.000 0.438 22 D N -1.176 119.197 120.400 -0.045 0.000 2.378 22 D HA 0.116 4.756 4.640 0.000 0.000 0.227 22 D C 1.086 177.375 176.300 -0.019 0.000 1.012 22 D CA 0.823 54.807 54.000 -0.027 0.000 0.905 22 D CB -0.726 40.065 40.800 -0.016 0.000 0.895 22 D HN 0.820 nan 8.370 nan 0.000 0.532 23 G N 1.676 110.460 108.800 -0.027 0.000 2.225 23 G HA2 -0.346 3.614 3.960 0.000 0.000 0.267 23 G HA3 -0.346 3.614 3.960 0.000 0.000 0.267 23 G C 0.402 175.318 174.900 0.027 0.000 1.024 23 G CA 0.649 45.746 45.100 -0.004 0.000 0.784 23 G HN 0.607 nan 8.290 nan 0.000 0.507 24 D N -1.749 118.671 120.400 0.032 0.000 2.340 24 D HA 0.396 5.037 4.640 0.000 0.000 0.220 24 D C 1.797 178.153 176.300 0.093 0.000 1.039 24 D CA 0.697 54.726 54.000 0.049 0.000 0.866 24 D CB -0.093 40.728 40.800 0.035 0.000 0.913 24 D HN 1.414 nan 8.370 nan 0.000 0.523 25 G N -0.290 108.605 108.800 0.160 0.000 2.176 25 G HA2 -0.193 3.767 3.960 0.000 0.000 0.232 25 G HA3 -0.193 3.767 3.960 0.000 0.000 0.232 25 G C 0.314 175.454 174.900 0.400 0.000 0.986 25 G CA 0.264 45.534 45.100 0.282 0.000 0.643 25 G HN 0.996 nan 8.290 nan 0.000 0.522 26 T N -1.217 113.498 114.554 0.268 0.000 2.971 26 T HA 0.698 5.048 4.350 0.000 0.000 0.304 26 T C -0.386 174.360 174.700 0.077 0.000 1.038 26 T CA -0.761 61.477 62.100 0.229 0.000 1.007 26 T CB 1.922 70.869 68.868 0.132 0.000 1.055 26 T HN 0.616 nan 8.240 nan 0.000 0.451 27 I N 4.397 124.997 120.570 0.051 0.000 2.325 27 I HA 0.381 4.551 4.170 0.000 0.000 0.291 27 I C 1.259 177.392 176.117 0.027 0.000 1.019 27 I CA -0.543 60.738 61.300 -0.031 0.000 1.302 27 I CB 1.535 39.488 38.000 -0.078 0.000 1.401 27 I HN 0.919 nan 8.210 nan 0.000 0.485 28 T N 0.089 114.655 114.554 0.020 0.000 2.912 28 T HA 0.213 4.563 4.350 0.000 0.000 0.280 28 T C 1.354 176.074 174.700 0.032 0.000 0.989 28 T CA -0.091 62.025 62.100 0.028 0.000 0.995 28 T CB 1.477 70.358 68.868 0.021 0.000 1.077 28 T HN 0.722 nan 8.240 nan 0.000 0.531 29 T N -1.817 112.754 114.554 0.029 0.000 2.788 29 T HA -0.063 4.287 4.350 0.000 0.000 0.268 29 T C 2.285 177.003 174.700 0.030 0.000 1.044 29 T CA 1.718 63.836 62.100 0.030 0.000 1.139 29 T CB -1.208 67.674 68.868 0.024 0.000 0.867 29 T HN 0.923 nan 8.240 nan 0.000 0.454 30 K N 1.915 122.329 120.400 0.022 0.000 1.978 30 K HA -0.156 4.164 4.320 0.000 0.000 0.214 30 K C 2.169 178.781 176.600 0.020 0.000 1.049 30 K CA 1.967 58.265 56.287 0.017 0.000 0.939 30 K CB -1.506 31.000 32.500 0.010 0.000 0.721 30 K HN 0.783 nan 8.250 nan 0.000 0.441 31 E N 0.084 120.295 120.200 0.018 0.000 2.130 31 E HA -0.167 4.183 4.350 0.000 0.000 0.196 31 E C 2.113 178.746 176.600 0.054 0.000 0.998 31 E CA 1.203 57.613 56.400 0.016 0.000 0.806 31 E CB -0.235 29.465 29.700 0.000 0.000 0.738 31 E HN 0.363 nan 8.360 nan 0.000 0.459 32 L N 0.723 121.999 121.223 0.088 0.000 2.046 32 L HA -0.042 4.298 4.340 0.000 0.000 0.208 32 L C 2.231 179.164 176.870 0.106 0.000 1.077 32 L CA 2.175 57.105 54.840 0.150 0.000 0.747 32 L CB -0.839 41.290 42.059 0.117 0.000 0.896 32 L HN 0.106 nan 8.230 nan 0.000 0.432 33 G N -1.986 106.851 108.800 0.060 0.000 2.432 33 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 33 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 33 G C 1.419 176.334 174.900 0.026 0.000 1.135 33 G CA 1.174 46.298 45.100 0.041 0.000 0.767 33 G HN 0.443 nan 8.290 nan 0.000 0.550 34 T N 0.789 115.352 114.554 0.015 0.000 2.708 34 T HA -0.104 4.246 4.350 0.000 0.000 0.266 34 T C 2.560 177.245 174.700 -0.024 0.000 1.037 34 T CA 1.258 63.353 62.100 -0.009 0.000 1.146 34 T CB -0.239 68.616 68.868 -0.023 0.000 0.865 34 T HN 0.079 nan 8.240 nan 0.000 0.435 35 V N 1.413 121.308 119.914 -0.030 0.000 2.358 35 V HA -0.147 3.973 4.120 0.000 0.000 0.246 35 V C 2.467 178.550 176.094 -0.020 0.000 1.047 35 V CA 1.558 63.808 62.300 -0.084 0.000 1.035 35 V CB -0.615 31.085 31.823 -0.205 0.000 0.658 35 V HN 0.471 nan 8.190 nan 0.000 0.452 36 M N -0.779 118.843 119.600 0.037 0.000 2.117 36 M HA -0.169 4.311 4.480 0.000 0.000 0.262 36 M C 2.465 178.778 176.300 0.021 0.000 1.065 36 M CA 1.824 57.153 55.300 0.047 0.000 1.114 36 M CB -0.449 32.189 32.600 0.063 0.000 1.361 36 M HN 0.185 nan 8.290 nan 0.000 0.408 37 R N 0.002 120.508 120.500 0.011 0.000 2.091 37 R HA -0.133 4.207 4.340 0.000 0.000 0.238 37 R C 2.402 178.699 176.300 -0.005 0.000 1.136 37 R CA 1.891 57.993 56.100 0.003 0.000 0.959 37 R CB -0.593 29.707 30.300 0.000 0.000 0.856 37 R HN 0.468 nan 8.270 nan 0.000 0.437 38 S N 0.396 116.086 115.700 -0.017 0.000 2.481 38 S HA -0.014 4.456 4.470 0.000 0.000 0.231 38 S C 1.642 176.231 174.600 -0.019 0.000 0.996 38 S CA 0.696 58.881 58.200 -0.026 0.000 0.942 38 S CB -0.032 63.140 63.200 -0.048 0.000 0.768 38 S HN 0.256 nan 8.310 nan 0.000 0.520 39 L N 0.835 122.053 121.223 -0.008 0.000 2.667 39 L HA 0.381 4.721 4.340 0.000 0.000 0.232 39 L C 1.519 178.395 176.870 0.010 0.000 1.138 39 L CA 0.235 55.077 54.840 0.003 0.000 0.921 39 L CB -0.259 41.810 42.059 0.018 0.000 1.180 39 L HN 0.566 nan 8.230 nan 0.000 0.487 40 G N 0.388 109.192 108.800 0.006 0.000 2.149 40 G HA2 -0.245 3.715 3.960 0.000 0.000 0.235 40 G HA3 -0.245 3.715 3.960 0.000 0.000 0.235 40 G C -0.033 174.874 174.900 0.012 0.000 1.018 40 G CA -0.157 44.948 45.100 0.008 0.000 0.728 40 G HN 0.438 nan 8.290 nan 0.000 0.508 41 Q N -0.898 118.912 119.800 0.016 0.000 2.348 41 Q HA 0.630 4.970 4.340 0.000 0.000 0.271 41 Q C -0.591 175.419 176.000 0.017 0.000 1.067 41 Q CA -0.960 54.854 55.803 0.019 0.000 0.839 41 Q CB 1.159 29.913 28.738 0.027 0.000 1.354 41 Q HN 0.114 nan 8.270 nan 0.000 0.447 42 N N 2.164 120.873 118.700 0.016 0.000 2.918 42 N HA 0.268 5.008 4.740 0.000 0.000 0.270 42 N C -2.555 172.964 175.510 0.015 0.000 1.536 42 N CA -1.145 51.913 53.050 0.013 0.000 0.877 42 N CB 0.780 39.273 38.487 0.010 0.000 1.190 42 N HN 0.362 nan 8.380 nan 0.000 0.492 43 P HA 0.174 nan 4.420 nan 0.000 0.278 43 P C -0.014 177.296 177.300 0.016 0.000 1.238 43 P CA -0.249 62.862 63.100 0.019 0.000 0.794 43 P CB 0.734 32.450 31.700 0.025 0.000 0.955 44 T N -1.682 112.880 114.554 0.013 0.000 2.904 44 T HA 0.100 4.450 4.350 0.000 0.000 0.290 44 T C 1.243 175.951 174.700 0.012 0.000 1.018 44 T CA -0.369 61.738 62.100 0.011 0.000 1.075 44 T CB 1.180 70.053 68.868 0.009 0.000 0.986 44 T HN 0.370 nan 8.240 nan 0.000 0.523 45 E N 1.835 122.041 120.200 0.011 0.000 2.108 45 E HA -0.216 4.134 4.350 0.000 0.000 0.203 45 E C 2.253 178.860 176.600 0.011 0.000 1.022 45 E CA 2.164 58.571 56.400 0.012 0.000 0.823 45 E CB -0.941 28.765 29.700 0.010 0.000 0.744 45 E HN 0.858 nan 8.360 nan 0.000 0.456 46 A N 0.283 123.109 122.820 0.009 0.000 1.972 46 A HA -0.217 4.103 4.320 0.000 0.000 0.219 46 A C 2.046 179.636 177.584 0.009 0.000 1.169 46 A CA 1.746 53.788 52.037 0.008 0.000 0.635 46 A CB -0.568 18.435 19.000 0.006 0.000 0.810 46 A HN 0.378 nan 8.150 nan 0.000 0.446 47 E N -0.168 120.038 120.200 0.010 0.000 2.077 47 E HA -0.166 4.184 4.350 0.000 0.000 0.193 47 E C 1.911 178.519 176.600 0.014 0.000 0.989 47 E CA 1.248 57.654 56.400 0.011 0.000 0.800 47 E CB -0.302 29.406 29.700 0.013 0.000 0.746 47 E HN 0.654 nan 8.360 nan 0.000 0.452 48 L N 0.806 122.039 121.223 0.017 0.000 2.046 48 L HA -0.232 4.108 4.340 0.000 0.000 0.208 48 L C 2.683 179.564 176.870 0.017 0.000 1.077 48 L CA 0.863 55.716 54.840 0.022 0.000 0.747 48 L CB -0.428 41.646 42.059 0.026 0.000 0.896 48 L HN 0.127 nan 8.230 nan 0.000 0.432 49 Q N 0.149 119.958 119.800 0.014 0.000 2.077 49 Q HA -0.254 4.086 4.340 0.000 0.000 0.206 49 Q C 1.911 177.915 176.000 0.007 0.000 0.989 49 Q CA 1.880 57.690 55.803 0.011 0.000 0.853 49 Q CB -0.449 28.295 28.738 0.009 0.000 0.907 49 Q HN 0.484 nan 8.270 nan 0.000 0.418 50 D N -0.514 119.889 120.400 0.005 0.000 2.144 50 D HA -0.095 4.545 4.640 0.000 0.000 0.199 50 D C 1.967 178.265 176.300 -0.003 0.000 0.984 50 D CA 0.905 54.906 54.000 0.000 0.000 0.834 50 D CB -0.118 40.682 40.800 -0.000 0.000 0.955 50 D HN 0.257 nan 8.370 nan 0.000 0.465 51 M N -0.208 119.392 119.600 0.000 0.000 2.099 51 M HA -0.099 4.381 4.480 0.000 0.000 0.262 51 M C 1.999 178.294 176.300 -0.008 0.000 1.067 51 M CA 0.884 56.180 55.300 -0.006 0.000 1.124 51 M CB -0.018 32.584 32.600 0.002 0.000 1.353 51 M HN 0.010 nan 8.290 nan 0.000 0.410 52 I N 0.744 121.316 120.570 0.003 0.000 2.226 52 I HA -0.287 3.883 4.170 0.000 0.000 0.245 52 I C 1.869 177.988 176.117 0.003 0.000 1.100 52 I CA 1.528 62.834 61.300 0.009 0.000 1.374 52 I CB -1.515 36.497 38.000 0.019 0.000 1.057 52 I HN 0.358 nan 8.210 nan 0.000 0.413 53 N N 1.183 119.883 118.700 -0.000 0.000 2.149 53 N HA -0.193 4.547 4.740 0.000 0.000 0.188 53 N C 1.670 177.173 175.510 -0.012 0.000 1.019 53 N CA 1.115 54.163 53.050 -0.004 0.000 0.857 53 N CB -0.337 38.148 38.487 -0.003 0.000 0.997 53 N HN 0.473 nan 8.380 nan 0.000 0.426 54 E N -0.366 119.823 120.200 -0.019 0.000 2.409 54 E HA -0.022 4.328 4.350 0.000 0.000 0.198 54 E C 0.791 177.368 176.600 -0.039 0.000 1.024 54 E CA 0.383 56.765 56.400 -0.029 0.000 0.861 54 E CB 0.351 30.030 29.700 -0.035 0.000 0.788 54 E HN 0.094 nan 8.360 nan 0.000 0.521 55 V N 0.251 120.144 119.914 -0.034 0.000 3.502 55 V HA -0.013 4.107 4.120 0.000 0.000 0.288 55 V C -0.000 176.080 176.094 -0.022 0.000 1.461 55 V CA 0.028 62.302 62.300 -0.043 0.000 1.029 55 V CB 0.931 32.724 31.823 -0.051 0.000 0.843 55 V HN 0.042 nan 8.190 nan 0.000 0.438 56 D N 1.301 121.695 120.400 -0.009 0.000 2.608 56 D HA 0.321 4.961 4.640 0.000 0.000 0.224 56 D C 1.397 177.694 176.300 -0.005 0.000 1.123 56 D CA 0.618 54.620 54.000 0.003 0.000 1.030 56 D CB 1.006 41.812 40.800 0.009 0.000 1.093 56 D HN 0.281 nan 8.370 nan 0.000 0.497 57 A N 2.982 125.794 122.820 -0.013 0.000 1.917 57 A HA -0.215 4.105 4.320 0.000 0.000 0.219 57 A C 1.715 179.292 177.584 -0.011 0.000 1.182 57 A CA 1.805 53.831 52.037 -0.019 0.000 0.633 57 A CB -0.235 18.748 19.000 -0.029 0.000 0.819 57 A HN 0.567 nan 8.150 nan 0.000 0.448 58 D N -2.025 118.372 120.400 -0.004 0.000 2.328 58 D HA 0.266 4.906 4.640 0.000 0.000 0.221 58 D C 1.121 177.423 176.300 0.003 0.000 1.072 58 D CA 0.819 54.818 54.000 -0.001 0.000 0.850 58 D CB -0.758 40.043 40.800 0.003 0.000 0.922 58 D HN 0.836 nan 8.370 nan 0.000 0.516 59 G N 1.940 110.742 108.800 0.004 0.000 2.168 59 G HA2 -0.400 3.560 3.960 0.000 0.000 0.257 59 G HA3 -0.400 3.560 3.960 0.000 0.000 0.257 59 G C 0.856 175.762 174.900 0.010 0.000 0.997 59 G CA 0.616 45.719 45.100 0.005 0.000 0.708 59 G HN 0.590 nan 8.290 nan 0.000 0.520 60 N N 0.223 118.932 118.700 0.014 0.000 2.398 60 N HA 0.324 5.064 4.740 0.000 0.000 0.188 60 N C 1.712 177.235 175.510 0.021 0.000 1.122 60 N CA 1.224 54.285 53.050 0.018 0.000 0.866 60 N CB -0.164 38.336 38.487 0.021 0.000 0.970 60 N HN 1.600 nan 8.380 nan 0.000 0.462 61 G N -0.694 108.119 108.800 0.022 0.000 2.213 61 G HA2 -0.247 3.713 3.960 0.000 0.000 0.226 61 G HA3 -0.247 3.713 3.960 0.000 0.000 0.226 61 G C 0.143 175.061 174.900 0.031 0.000 0.992 61 G CA 0.508 45.621 45.100 0.023 0.000 0.632 61 G HN 0.870 nan 8.290 nan 0.000 0.511 62 T N -1.507 113.072 114.554 0.041 0.000 2.864 62 T HA 0.789 5.139 4.350 0.000 0.000 0.289 62 T C -0.473 174.273 174.700 0.077 0.000 1.082 62 T CA -0.833 61.302 62.100 0.057 0.000 1.009 62 T CB 2.605 71.510 68.868 0.062 0.000 1.234 62 T HN 0.584 nan 8.240 nan 0.000 0.526 63 I N 2.344 122.983 120.570 0.115 0.000 2.389 63 I HA 0.393 4.563 4.170 0.000 0.000 0.288 63 I C -0.636 175.642 176.117 0.268 0.000 0.999 63 I CA -0.781 60.619 61.300 0.166 0.000 1.129 63 I CB 1.603 39.718 38.000 0.191 0.000 1.288 63 I HN 0.844 nan 8.210 nan 0.000 0.444 64 D N 4.619 125.138 120.400 0.197 0.000 2.487 64 D HA 0.134 4.774 4.640 0.000 0.000 0.262 64 D C 0.701 177.002 176.300 0.001 0.000 1.130 64 D CA -0.582 53.525 54.000 0.178 0.000 1.038 64 D CB 0.714 41.569 40.800 0.092 0.000 1.142 64 D HN 0.379 nan 8.370 nan 0.000 0.575 65 F N 0.444 120.099 119.950 -0.492 0.000 2.146 65 F HA 0.086 4.613 4.527 0.000 0.000 0.298 65 F C -1.152 174.500 175.800 -0.246 0.000 1.096 65 F CA 0.600 58.107 58.000 -0.821 0.000 1.275 65 F CB -1.313 37.098 39.000 -0.982 0.000 1.008 65 F HN 0.244 nan 8.300 nan 0.000 0.480 66 P HA -0.170 nan 4.420 nan 0.000 0.218 66 P C 1.185 178.329 177.300 -0.260 0.000 1.148 66 P CA 1.944 64.843 63.100 -0.336 0.000 0.822 66 P CB -0.118 31.502 31.700 -0.133 0.000 0.784 67 E N -1.517 118.599 120.200 -0.141 0.000 2.072 67 E HA -0.168 4.182 4.350 0.000 0.000 0.191 67 E C 1.799 178.342 176.600 -0.094 0.000 0.985 67 E CA 0.772 57.121 56.400 -0.084 0.000 0.801 67 E CB -0.657 29.039 29.700 -0.007 0.000 0.750 67 E HN 0.208 nan 8.360 nan 0.000 0.452 68 F N 1.250 121.064 119.950 -0.227 0.000 2.134 68 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 68 F C 2.096 177.687 175.800 -0.347 0.000 1.097 68 F CA 0.950 58.839 58.000 -0.184 0.000 1.264 68 F CB -0.074 38.962 39.000 0.061 0.000 1.001 68 F HN -0.005 nan 8.300 nan 0.000 0.479 69 L N 0.010 120.982 121.223 -0.419 0.000 2.083 69 L HA -0.160 4.180 4.340 0.000 0.000 0.209 69 L C 2.198 178.838 176.870 -0.383 0.000 1.083 69 L CA 2.299 56.840 54.840 -0.499 0.000 0.752 69 L CB -1.162 40.470 42.059 -0.711 0.000 0.899 69 L HN 0.157 nan 8.230 nan 0.000 0.433 70 T N -0.119 114.254 114.554 -0.302 0.000 2.684 70 T HA -0.293 4.057 4.350 0.000 0.000 0.267 70 T C 1.848 176.397 174.700 -0.252 0.000 1.036 70 T CA 2.076 64.042 62.100 -0.223 0.000 1.148 70 T CB -0.342 68.429 68.868 -0.162 0.000 0.863 70 T HN 0.492 nan 8.240 nan 0.000 0.436 71 M N 0.391 119.808 119.600 -0.304 0.000 2.065 71 M HA -0.127 4.353 4.480 0.000 0.000 0.259 71 M C 2.026 178.068 176.300 -0.431 0.000 1.069 71 M CA 1.782 56.880 55.300 -0.337 0.000 1.110 71 M CB -0.243 32.134 32.600 -0.372 0.000 1.328 71 M HN 0.118 nan 8.290 nan 0.000 0.405 72 M N 0.475 119.682 119.600 -0.655 0.000 2.132 72 M HA -0.063 4.417 4.480 0.000 0.000 0.263 72 M C 2.504 178.407 176.300 -0.662 0.000 1.065 72 M CA 1.808 56.582 55.300 -0.877 0.000 1.122 72 M CB -1.848 29.787 32.600 -1.608 0.000 1.365 72 M HN 0.522 nan 8.290 nan 0.000 0.411 73 A N -0.143 122.397 122.820 -0.466 0.000 1.898 73 A HA -0.164 4.156 4.320 0.000 0.000 0.216 73 A C 2.390 179.904 177.584 -0.117 0.000 1.181 73 A CA 1.575 53.513 52.037 -0.165 0.000 0.620 73 A CB -0.730 18.232 19.000 -0.064 0.000 0.819 73 A HN 0.453 nan 8.150 nan 0.000 0.442 74 R N -0.395 120.013 120.500 -0.154 0.000 2.139 74 R HA -0.128 4.212 4.340 0.000 0.000 0.243 74 R C 0.924 177.169 176.300 -0.093 0.000 1.145 74 R CA 1.573 57.608 56.100 -0.109 0.000 0.976 74 R CB -0.028 30.200 30.300 -0.121 0.000 0.866 74 R HN 0.297 nan 8.270 nan 0.000 0.449 75 K N -0.798 119.525 120.400 -0.127 0.000 2.358 75 K HA 0.219 4.539 4.320 0.000 0.000 0.200 75 K C 0.386 176.962 176.600 -0.040 0.000 1.030 75 K CA 0.228 56.461 56.287 -0.090 0.000 1.097 75 K CB 0.981 33.409 32.500 -0.120 0.000 0.862 75 K HN 0.193 nan 8.250 nan 0.000 0.534 83 E N 0.485 120.703 120.200 0.028 0.000 2.001 83 E HA 0.016 4.366 4.350 0.000 0.000 0.193 83 E C 2.373 178.992 176.600 0.032 0.000 0.994 83 E CA 3.068 59.483 56.400 0.024 0.000 0.815 83 E CB -1.492 28.219 29.700 0.018 0.000 0.770 83 E HN 1.261 nan 8.360 nan 0.000 0.453 84 E N 0.094 120.315 120.200 0.035 0.000 2.136 84 E HA -0.130 4.220 4.350 0.000 0.000 0.202 84 E C 2.502 179.144 176.600 0.069 0.000 1.019 84 E CA 3.756 60.183 56.400 0.045 0.000 0.819 84 E CB -1.820 27.906 29.700 0.043 0.000 0.739 84 E HN 1.328 nan 8.360 nan 0.000 0.458 85 I N 1.158 121.780 120.570 0.087 0.000 2.058 85 I HA 0.048 4.218 4.170 0.000 0.000 0.235 85 I C 3.082 179.269 176.117 0.117 0.000 1.053 85 I CA 4.096 65.486 61.300 0.150 0.000 1.313 85 I CB -1.991 36.098 38.000 0.150 0.000 1.039 85 I HN 0.786 nan 8.210 nan 0.000 0.396 86 R N 0.729 121.265 120.500 0.060 0.000 2.200 86 R HA -0.064 4.276 4.340 0.000 0.000 0.234 86 R C 2.263 178.544 176.300 -0.032 0.000 1.127 86 R CA 2.916 59.019 56.100 0.004 0.000 0.989 86 R CB -2.196 28.108 30.300 0.007 0.000 0.869 86 R HN 1.144 nan 8.270 nan 0.000 0.459 87 E N 0.169 120.363 120.200 -0.009 0.000 2.015 87 E HA 0.151 4.501 4.350 0.000 0.000 0.191 87 E C 2.603 179.174 176.600 -0.049 0.000 0.991 87 E CA 1.610 57.998 56.400 -0.020 0.000 0.802 87 E CB -0.998 28.704 29.700 0.003 0.000 0.759 87 E HN 0.879 nan 8.360 nan 0.000 0.447 88 A N -0.077 122.729 122.820 -0.025 0.000 1.933 88 A HA 0.215 4.535 4.320 0.000 0.000 0.218 88 A C 2.546 179.970 177.584 -0.265 0.000 1.175 88 A CA 2.732 54.744 52.037 -0.042 0.000 0.628 88 A CB -1.164 17.908 19.000 0.120 0.000 0.814 88 A HN 1.168 nan 8.150 nan 0.000 0.444 89 F N -0.425 119.215 119.950 -0.517 0.000 2.126 89 F HA -0.041 4.486 4.527 0.000 0.000 0.299 89 F C 3.028 178.594 175.800 -0.390 0.000 1.096 89 F CA 3.143 60.655 58.000 -0.813 0.000 1.255 89 F CB -1.575 37.019 39.000 -0.676 0.000 0.997 89 F HN 0.625 nan 8.300 nan 0.000 0.479 90 R N 0.558 120.922 120.500 -0.227 0.000 2.073 90 R HA 0.250 4.590 4.340 0.000 0.000 0.234 90 R C 2.088 178.320 176.300 -0.113 0.000 1.134 90 R CA 1.704 57.722 56.100 -0.135 0.000 0.952 90 R CB -1.872 28.376 30.300 -0.087 0.000 0.850 90 R HN 1.725 nan 8.270 nan 0.000 0.433 101 S N -0.377 115.333 115.700 0.017 0.000 2.689 101 S HA 1.015 5.485 4.470 0.000 0.000 0.306 101 S C 1.360 175.973 174.600 0.021 0.000 1.104 101 S CA 0.389 58.600 58.200 0.018 0.000 0.973 101 S CB 1.199 64.405 63.200 0.011 0.000 1.121 101 S HN 2.673 nan 8.310 nan 0.000 0.523 102 A N 0.978 123.810 122.820 0.020 0.000 1.884 102 A HA 0.118 4.438 4.320 0.000 0.000 0.219 102 A C 2.504 180.098 177.584 0.017 0.000 1.197 102 A CA 3.063 55.112 52.037 0.019 0.000 0.637 102 A CB -1.444 17.565 19.000 0.016 0.000 0.827 102 A HN 1.741 nan 8.150 nan 0.000 0.450 103 A N -1.049 121.779 122.820 0.013 0.000 1.851 103 A HA -0.009 4.311 4.320 0.000 0.000 0.216 103 A C 2.246 179.837 177.584 0.012 0.000 1.195 103 A CA 3.072 55.116 52.037 0.011 0.000 0.622 103 A CB -1.399 17.605 19.000 0.008 0.000 0.831 103 A HN 0.903 nan 8.150 nan 0.000 0.444 104 E N -0.932 119.274 120.200 0.010 0.000 2.097 104 E HA -0.014 4.336 4.350 0.000 0.000 0.196 104 E C 2.321 178.930 176.600 0.016 0.000 1.000 104 E CA 2.671 59.077 56.400 0.009 0.000 0.804 104 E CB -1.608 28.094 29.700 0.003 0.000 0.740 104 E HN 1.343 nan 8.360 nan 0.000 0.454 105 L N 0.179 121.417 121.223 0.024 0.000 2.131 105 L HA 0.385 4.725 4.340 0.000 0.000 0.206 105 L C 3.066 179.954 176.870 0.030 0.000 1.087 105 L CA 2.505 57.366 54.840 0.035 0.000 0.767 105 L CB -2.113 39.975 42.059 0.049 0.000 0.917 105 L HN 0.751 nan 8.230 nan 0.000 0.441 106 R N -0.399 120.115 120.500 0.024 0.000 2.211 106 R HA -0.189 4.151 4.340 0.000 0.000 0.240 106 R C 2.167 178.477 176.300 0.018 0.000 1.144 106 R CA 3.247 59.359 56.100 0.020 0.000 0.992 106 R CB -2.429 27.880 30.300 0.016 0.000 0.869 106 R HN 1.142 nan 8.270 nan 0.000 0.462 107 H N -1.496 117.585 119.070 0.017 0.000 2.355 107 H HA 0.442 4.998 4.556 0.000 0.000 0.303 107 H C 2.772 178.110 175.328 0.017 0.000 1.061 107 H CA 1.722 57.779 56.048 0.015 0.000 1.368 107 H CB -0.703 29.066 29.762 0.011 0.000 1.412 107 H HN 0.581 nan 8.280 nan 0.000 0.523 108 V N 0.529 120.456 119.914 0.022 0.000 2.794 108 V HA -0.041 4.079 4.120 0.000 0.000 0.260 108 V C 2.722 178.832 176.094 0.027 0.000 1.103 108 V CA 3.979 66.294 62.300 0.026 0.000 1.125 108 V CB -1.770 30.075 31.823 0.036 0.000 0.702 108 V HN 0.902 nan 8.190 nan 0.000 0.494 109 M N 0.285 119.900 119.600 0.026 0.000 2.494 109 M HA 0.422 4.902 4.480 0.000 0.000 0.232 109 M C 1.112 177.424 176.300 0.021 0.000 1.137 109 M CA 1.195 56.510 55.300 0.025 0.000 1.012 109 M CB -1.402 31.213 32.600 0.025 0.000 1.567 109 M HN 0.831 nan 8.290 nan 0.000 0.486 116 L N 1.437 122.670 121.223 0.017 0.000 2.301 116 L HA 1.015 5.355 4.340 0.000 0.000 0.264 116 L C 1.002 177.880 176.870 0.014 0.000 1.016 116 L CA -0.265 54.584 54.840 0.015 0.000 0.821 116 L CB 0.432 42.500 42.059 0.016 0.000 1.346 116 L HN 1.318 nan 8.230 nan 0.000 0.429 117 T N -1.044 113.517 114.554 0.012 0.000 2.748 117 T HA 0.429 4.779 4.350 0.000 0.000 0.304 117 T C 1.229 175.936 174.700 0.011 0.000 1.041 117 T CA 0.819 62.925 62.100 0.010 0.000 1.033 117 T CB -0.463 68.410 68.868 0.009 0.000 0.995 117 T HN 1.504 nan 8.240 nan 0.000 0.536 118 D N 0.177 120.584 120.400 0.010 0.000 2.117 118 D HA 0.147 4.787 4.640 0.000 0.000 0.198 118 D C 2.297 178.603 176.300 0.010 0.000 0.982 118 D CA 2.263 56.269 54.000 0.010 0.000 0.828 118 D CB -1.147 39.658 40.800 0.009 0.000 0.967 118 D HN 0.924 nan 8.370 nan 0.000 0.464 119 E N 0.665 120.870 120.200 0.009 0.000 2.023 119 E HA -0.231 4.119 4.350 0.000 0.000 0.196 119 E C 1.963 178.568 176.600 0.009 0.000 1.003 119 E CA 1.603 58.008 56.400 0.008 0.000 0.809 119 E CB -1.123 28.581 29.700 0.006 0.000 0.755 119 E HN 0.773 nan 8.360 nan 0.000 0.449 120 E N -0.281 119.925 120.200 0.009 0.000 2.233 120 E HA -0.141 4.209 4.350 0.000 0.000 0.199 120 E C 2.156 178.762 176.600 0.011 0.000 1.004 120 E CA 1.255 57.660 56.400 0.009 0.000 0.819 120 E CB -0.156 29.550 29.700 0.009 0.000 0.738 120 E HN 0.419 nan 8.360 nan 0.000 0.478 121 V N 1.180 121.102 119.914 0.013 0.000 2.407 121 V HA -0.186 3.934 4.120 0.000 0.000 0.245 121 V C 1.637 177.741 176.094 0.017 0.000 1.041 121 V CA 1.596 63.906 62.300 0.017 0.000 1.040 121 V CB -0.285 31.549 31.823 0.019 0.000 0.671 121 V HN 0.220 nan 8.190 nan 0.000 0.455 122 D N -0.058 120.350 120.400 0.014 0.000 2.182 122 D HA -0.201 4.439 4.640 0.000 0.000 0.201 122 D C 2.096 178.404 176.300 0.012 0.000 0.986 122 D CA 1.275 55.283 54.000 0.013 0.000 0.847 122 D CB 0.041 40.848 40.800 0.011 0.000 0.942 122 D HN 0.549 nan 8.370 nan 0.000 0.467 123 E N 0.007 120.212 120.200 0.010 0.000 2.047 123 E HA -0.104 4.246 4.350 0.000 0.000 0.191 123 E C 2.251 178.855 176.600 0.007 0.000 0.987 123 E CA 0.606 57.011 56.400 0.007 0.000 0.799 123 E CB 0.067 29.770 29.700 0.005 0.000 0.752 123 E HN 0.185 nan 8.360 nan 0.000 0.449 124 M N 0.374 119.980 119.600 0.010 0.000 2.117 124 M HA -0.195 4.285 4.480 0.000 0.000 0.262 124 M C 2.124 178.434 176.300 0.016 0.000 1.065 124 M CA 1.006 56.312 55.300 0.010 0.000 1.114 124 M CB -0.178 32.431 32.600 0.015 0.000 1.361 124 M HN 0.207 nan 8.290 nan 0.000 0.408 125 I N -0.306 120.277 120.570 0.022 0.000 2.090 125 I HA -0.306 3.864 4.170 0.000 0.000 0.236 125 I C 2.409 178.538 176.117 0.020 0.000 1.064 125 I CA 1.632 62.949 61.300 0.028 0.000 1.324 125 I CB -1.337 36.679 38.000 0.027 0.000 1.044 125 I HN 0.356 nan 8.210 nan 0.000 0.399 126 R N 0.577 121.086 120.500 0.014 0.000 2.133 126 R HA -0.284 4.056 4.340 0.000 0.000 0.245 126 R C 2.274 178.578 176.300 0.007 0.000 1.137 126 R CA 2.344 58.450 56.100 0.010 0.000 0.947 126 R CB -0.313 29.992 30.300 0.007 0.000 0.865 126 R HN 0.286 nan 8.270 nan 0.000 0.437 127 E N -0.396 119.805 120.200 0.003 0.000 2.147 127 E HA -0.206 4.144 4.350 0.000 0.000 0.199 127 E C 1.606 178.204 176.600 -0.004 0.000 1.005 127 E CA 1.812 58.210 56.400 -0.004 0.000 0.810 127 E CB -0.118 29.576 29.700 -0.010 0.000 0.736 127 E HN 0.473 nan 8.360 nan 0.000 0.460 128 A N 0.136 122.957 122.820 0.002 0.000 2.067 128 A HA -0.070 4.250 4.320 0.000 0.000 0.217 128 A C 1.168 178.764 177.584 0.019 0.000 1.156 128 A CA 0.902 52.944 52.037 0.008 0.000 0.683 128 A CB -0.082 18.933 19.000 0.024 0.000 0.808 128 A HN 0.143 nan 8.150 nan 0.000 0.455 129 D N 0.589 121.000 120.400 0.019 0.000 2.767 129 D HA 0.333 4.973 4.640 0.000 0.000 0.231 129 D C 1.448 177.757 176.300 0.015 0.000 1.105 129 D CA 0.597 54.610 54.000 0.020 0.000 1.024 129 D CB -0.556 40.255 40.800 0.019 0.000 1.123 129 D HN 0.321 nan 8.370 nan 0.000 0.470 130 I N 1.590 122.169 120.570 0.015 0.000 2.068 130 I HA -0.327 3.843 4.170 0.000 0.000 0.238 130 I C 2.083 178.207 176.117 0.012 0.000 1.046 130 I CA 2.452 63.758 61.300 0.011 0.000 1.306 130 I CB -1.189 36.819 38.000 0.012 0.000 1.023 130 I HN 0.465 nan 8.210 nan 0.000 0.399 131 D N 1.286 121.694 120.400 0.015 0.000 2.357 131 D HA 0.033 4.673 4.640 0.000 0.000 0.216 131 D C 1.481 177.787 176.300 0.011 0.000 0.973 131 D CA 1.033 55.041 54.000 0.013 0.000 0.912 131 D CB -1.373 39.435 40.800 0.015 0.000 0.900 131 D HN 1.807 nan 8.370 nan 0.000 0.501 132 G N 1.615 110.422 108.800 0.012 0.000 2.366 132 G HA2 -0.284 3.676 3.960 0.000 0.000 0.299 132 G HA3 -0.284 3.676 3.960 0.000 0.000 0.299 132 G C 0.412 175.318 174.900 0.010 0.000 1.020 132 G CA 0.791 45.897 45.100 0.010 0.000 1.026 132 G HN 0.608 nan 8.290 nan 0.000 0.512 133 D N -1.937 118.470 120.400 0.012 0.000 2.514 133 D HA 0.346 4.986 4.640 0.000 0.000 0.249 133 D C 1.776 178.083 176.300 0.012 0.000 1.036 133 D CA 1.147 55.154 54.000 0.011 0.000 0.911 133 D CB -0.333 40.474 40.800 0.011 0.000 1.145 133 D HN 1.429 nan 8.370 nan 0.000 0.495 134 G N -1.141 107.668 108.800 0.015 0.000 2.813 134 G HA2 0.154 4.114 3.960 0.000 0.000 0.194 134 G HA3 0.154 4.114 3.960 0.000 0.000 0.194 134 G C 0.363 175.274 174.900 0.019 0.000 1.010 134 G CA 0.446 45.555 45.100 0.015 0.000 0.771 134 G HN 0.800 nan 8.290 nan 0.000 0.485 135 Q N -0.772 119.041 119.800 0.021 0.000 2.399 135 Q HA 1.000 5.341 4.340 0.000 0.000 0.276 135 Q C -0.187 175.835 176.000 0.037 0.000 1.098 135 Q CA -0.133 55.686 55.803 0.026 0.000 0.827 135 Q CB 1.761 30.510 28.738 0.018 0.000 1.386 135 Q HN 1.965 nan 8.270 nan 0.000 0.443 136 V N 0.770 120.715 119.914 0.052 0.000 2.348 136 V HA 0.663 4.783 4.120 0.000 0.000 0.270 136 V C 0.443 176.582 176.094 0.074 0.000 1.037 136 V CA -0.119 62.230 62.300 0.081 0.000 0.872 136 V CB -0.098 31.809 31.823 0.139 0.000 1.002 136 V HN 1.322 nan 8.190 nan 0.000 0.464 137 N N 1.852 120.592 118.700 0.066 0.000 2.444 137 N HA 0.439 5.179 4.740 0.000 0.000 0.255 137 N C 1.083 176.646 175.510 0.089 0.000 1.255 137 N CA 0.474 53.556 53.050 0.054 0.000 0.933 137 N CB 0.078 38.590 38.487 0.041 0.000 1.143 137 N HN 1.667 nan 8.380 nan 0.000 0.453 138 Y N -1.379 118.956 120.300 0.059 0.000 2.242 138 Y HA 0.119 4.670 4.550 0.000 0.000 0.291 138 Y C 2.874 178.846 175.900 0.119 0.000 1.137 138 Y CA 2.578 60.728 58.100 0.083 0.000 1.181 138 Y CB -1.630 36.843 38.460 0.022 0.000 0.989 138 Y HN 1.040 nan 8.280 nan 0.000 0.527 139 E N 0.791 121.036 120.200 0.075 0.000 2.070 139 E HA -0.315 4.035 4.350 0.000 0.000 0.197 139 E C 1.673 178.316 176.600 0.072 0.000 1.004 139 E CA 1.729 58.166 56.400 0.062 0.000 0.805 139 E CB -0.894 28.831 29.700 0.040 0.000 0.744 139 E HN 0.891 nan 8.360 nan 0.000 0.451 140 E N -1.403 118.847 120.200 0.084 0.000 2.076 140 E HA 0.047 4.397 4.350 0.000 0.000 0.190 140 E C 2.026 178.681 176.600 0.092 0.000 0.979 140 E CA 0.700 57.144 56.400 0.073 0.000 0.807 140 E CB -0.200 29.540 29.700 0.067 0.000 0.761 140 E HN 0.559 nan 8.360 nan 0.000 0.454 141 F N 1.884 121.836 119.950 0.003 0.000 2.202 141 F HA -0.221 4.306 4.527 -0.000 0.000 0.301 141 F C 2.177 177.979 175.800 0.004 0.000 1.082 141 F CA 1.340 59.343 58.000 0.004 0.000 1.313 141 F CB -0.176 38.827 39.000 0.004 0.000 1.024 141 F HN -0.042 nan 8.300 nan 0.000 0.495 142 V N -0.266 119.747 119.914 0.165 0.000 2.307 142 V HA -0.246 3.874 4.120 0.000 0.000 0.245 142 V C 2.111 178.202 176.094 -0.005 0.000 1.045 142 V CA 2.910 65.261 62.300 0.085 0.000 1.024 142 V CB -1.713 30.163 31.823 0.089 0.000 0.651 142 V HN 0.365 nan 8.190 nan 0.000 0.449 143 Q N -1.190 118.607 119.800 -0.006 0.000 2.291 143 Q HA -0.095 4.245 4.340 0.000 0.000 0.205 143 Q C 2.065 178.026 176.000 -0.066 0.000 0.970 143 Q CA 1.960 57.747 55.803 -0.026 0.000 0.876 143 Q CB -0.580 28.152 28.738 -0.009 0.000 0.935 143 Q HN 0.804 nan 8.270 nan 0.000 0.455 144 M N -0.602 118.928 119.600 -0.117 0.000 2.447 144 M HA 0.188 4.669 4.480 0.000 0.000 0.264 144 M C 1.556 177.717 176.300 -0.231 0.000 1.095 144 M CA 1.053 56.245 55.300 -0.180 0.000 1.125 144 M CB 0.255 32.708 32.600 -0.244 0.000 1.389 144 M HN 0.395 nan 8.290 nan 0.000 0.459 145 M N -0.958 118.498 119.600 -0.239 0.000 2.492 145 M HA 0.261 4.741 4.480 0.000 0.000 0.255 145 M C 1.119 177.364 176.300 -0.093 0.000 1.139 145 M CA 0.764 55.946 55.300 -0.196 0.000 1.096 145 M CB -1.468 31.011 32.600 -0.202 0.000 1.360 145 M HN 0.255 nan 8.290 nan 0.000 0.480 146 T N 0.000 114.514 114.554 -0.067 0.000 3.816 146 T HA 0.000 4.350 4.350 0.000 0.000 0.228 146 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 146 T CB 0.000 68.856 68.868 -0.019 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658