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_D DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMXXXXXE EEIREAFRVX XXXXXXXXSA DATA SEQUENCE AELRHVMXXX 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 0.000 176.027 176.000 0.046 0.000 1.003 3 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 3 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 4 L N 0.782 122.040 121.223 0.059 0.000 2.467 4 L HA 0.738 5.078 4.340 -0.000 0.000 0.270 4 L C 0.708 177.607 176.870 0.049 0.000 1.205 4 L CA 0.649 55.536 54.840 0.079 0.000 0.828 4 L CB -0.070 42.054 42.059 0.109 0.000 1.101 4 L HN 0.929 nan 8.230 nan 0.000 0.479 5 T N -2.011 112.563 114.554 0.033 0.000 2.942 5 T HA 0.474 4.824 4.350 -0.000 0.000 0.289 5 T C 0.936 175.642 174.700 0.010 0.000 1.044 5 T CA 0.183 62.291 62.100 0.014 0.000 1.023 5 T CB 1.166 70.032 68.868 -0.004 0.000 1.123 5 T HN 0.908 nan 8.240 nan 0.000 0.512 6 E N 0.241 120.446 120.200 0.008 0.000 2.160 6 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 6 E C 2.019 178.610 176.600 -0.015 0.000 0.991 6 E CA 1.690 58.095 56.400 0.008 0.000 0.810 6 E CB -0.817 28.886 29.700 0.006 0.000 0.742 6 E HN 0.875 nan 8.360 nan 0.000 0.466 7 E N 2.070 122.248 120.200 -0.036 0.000 2.047 7 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 7 E C 1.919 178.439 176.600 -0.134 0.000 0.987 7 E CA 1.461 57.822 56.400 -0.065 0.000 0.799 7 E CB -0.773 28.893 29.700 -0.057 0.000 0.752 7 E HN 0.519 nan 8.360 nan 0.000 0.449 8 Q N -0.683 119.007 119.800 -0.182 0.000 2.123 8 Q HA 0.072 4.412 4.340 -0.000 0.000 0.199 8 Q C 2.414 178.123 176.000 -0.484 0.000 0.966 8 Q CA 1.191 56.730 55.803 -0.440 0.000 0.845 8 Q CB -0.190 28.341 28.738 -0.346 0.000 0.907 8 Q HN 0.624 nan 8.270 nan 0.000 0.439 9 I N 0.651 121.168 120.570 -0.089 0.000 2.151 9 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 9 I C 2.370 178.555 176.117 0.114 0.000 1.080 9 I CA 1.231 62.617 61.300 0.143 0.000 1.339 9 I CB -0.378 37.726 38.000 0.173 0.000 1.039 9 I HN 0.195 nan 8.210 nan 0.000 0.409 10 A N 0.343 123.162 122.820 -0.001 0.000 1.877 10 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 10 A C 2.208 179.795 177.584 0.005 0.000 1.186 10 A CA 1.843 53.875 52.037 -0.008 0.000 0.620 10 A CB -0.662 18.321 19.000 -0.028 0.000 0.822 10 A HN 0.479 nan 8.150 nan 0.000 0.443 11 E N -0.914 119.242 120.200 -0.072 0.000 2.058 11 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 11 E C 1.687 178.390 176.600 0.172 0.000 0.997 11 E CA 1.416 57.795 56.400 -0.035 0.000 0.801 11 E CB -0.367 29.221 29.700 -0.188 0.000 0.746 11 E HN 0.661 nan 8.360 nan 0.000 0.450 12 F N 1.297 121.402 119.950 0.260 0.000 2.234 12 F HA -0.072 4.455 4.527 -0.001 0.000 0.299 12 F C 2.307 178.429 175.800 0.536 0.000 1.087 12 F CA 0.834 59.099 58.000 0.441 0.000 1.340 12 F CB -0.556 38.705 39.000 0.435 0.000 1.031 12 F HN -0.111 nan 8.300 nan 0.000 0.500 13 K N 0.758 121.424 120.400 0.443 0.000 2.097 13 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 13 K C 1.846 178.507 176.600 0.102 0.000 1.050 13 K CA 1.352 57.650 56.287 0.017 0.000 0.938 13 K CB -0.190 32.145 32.500 -0.275 0.000 0.718 13 K HN 0.267 nan 8.250 nan 0.000 0.442 14 E N -0.399 119.886 120.200 0.142 0.000 2.028 14 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 14 E C 2.008 178.725 176.600 0.194 0.000 0.988 14 E CA 1.053 57.528 56.400 0.125 0.000 0.799 14 E CB -0.257 29.501 29.700 0.096 0.000 0.755 14 E HN 0.409 nan 8.360 nan 0.000 0.447 15 A N 1.204 124.218 122.820 0.323 0.000 1.927 15 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 15 A C 2.023 179.831 177.584 0.372 0.000 1.185 15 A CA 1.618 53.922 52.037 0.445 0.000 0.639 15 A CB -0.959 18.441 19.000 0.667 0.000 0.820 15 A HN 0.374 nan 8.150 nan 0.000 0.451 16 F N 0.907 120.836 119.950 -0.034 0.000 2.161 16 F HA -0.157 4.370 4.527 -0.000 0.000 0.300 16 F C 2.623 178.351 175.800 -0.121 0.000 1.089 16 F CA 1.764 59.446 58.000 -0.529 0.000 1.282 16 F CB -0.365 38.374 39.000 -0.435 0.000 1.010 16 F HN 0.198 nan 8.300 nan 0.000 0.485 17 S N 0.547 116.272 115.700 0.041 0.000 2.382 17 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 17 S C 2.011 176.548 174.600 -0.105 0.000 1.027 17 S CA 1.347 59.524 58.200 -0.038 0.000 0.991 17 S CB -0.500 62.709 63.200 0.015 0.000 0.823 17 S HN 0.402 nan 8.310 nan 0.000 0.469 18 L N -0.419 120.758 121.223 -0.076 0.000 2.263 18 L HA -0.126 4.214 4.340 -0.000 0.000 0.216 18 L C 1.613 178.211 176.870 -0.453 0.000 1.111 18 L CA 1.221 55.916 54.840 -0.240 0.000 0.773 18 L CB -0.528 41.358 42.059 -0.289 0.000 0.906 18 L HN 0.320 nan 8.230 nan 0.000 0.439 19 F N -1.740 118.066 119.950 -0.240 0.000 2.602 19 F HA 0.090 4.617 4.527 -0.000 0.000 0.284 19 F C 1.155 176.747 175.800 -0.348 0.000 1.111 19 F CA -0.394 57.449 58.000 -0.262 0.000 1.405 19 F CB 0.134 38.980 39.000 -0.258 0.000 1.121 19 F HN -0.136 nan 8.300 nan 0.000 0.603 20 D N 1.588 121.770 120.400 -0.364 0.000 2.498 20 D HA 0.184 4.824 4.640 -0.000 0.000 0.229 20 D C 1.255 177.459 176.300 -0.159 0.000 1.188 20 D CA 0.313 54.118 54.000 -0.325 0.000 1.028 20 D CB 0.645 41.172 40.800 -0.455 0.000 1.087 20 D HN 0.252 nan 8.370 nan 0.000 0.510 21 K N 2.637 122.970 120.400 -0.111 0.000 1.984 21 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 21 K C 1.360 177.927 176.600 -0.056 0.000 1.046 21 K CA 1.761 57.998 56.287 -0.083 0.000 0.934 21 K CB -0.832 31.627 32.500 -0.068 0.000 0.717 21 K HN 0.584 nan 8.250 nan 0.000 0.438 22 D N -1.240 119.136 120.400 -0.040 0.000 2.352 22 D HA 0.134 4.773 4.640 -0.000 0.000 0.232 22 D C 1.069 177.360 176.300 -0.014 0.000 1.055 22 D CA 0.715 54.702 54.000 -0.023 0.000 0.891 22 D CB -0.736 40.056 40.800 -0.013 0.000 0.897 22 D HN 0.762 nan 8.370 nan 0.000 0.529 23 G N 1.785 110.573 108.800 -0.020 0.000 2.258 23 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.274 23 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.274 23 G C 0.430 175.350 174.900 0.033 0.000 1.021 23 G CA 0.708 45.810 45.100 0.004 0.000 0.798 23 G HN 0.607 nan 8.290 nan 0.000 0.507 24 D N -1.818 118.605 120.400 0.039 0.000 2.340 24 D HA 0.390 5.030 4.640 -0.000 0.000 0.220 24 D C 1.808 178.166 176.300 0.097 0.000 1.039 24 D CA 0.706 54.739 54.000 0.054 0.000 0.866 24 D CB -0.126 40.697 40.800 0.039 0.000 0.913 24 D HN 1.400 nan 8.370 nan 0.000 0.523 25 G N -0.367 108.532 108.800 0.165 0.000 2.176 25 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.232 25 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.232 25 G C 0.332 175.465 174.900 0.389 0.000 0.986 25 G CA 0.278 45.545 45.100 0.278 0.000 0.643 25 G HN 0.962 nan 8.290 nan 0.000 0.522 26 T N -1.106 113.606 114.554 0.263 0.000 2.886 26 T HA 0.732 5.082 4.350 -0.000 0.000 0.292 26 T C -0.306 174.444 174.700 0.083 0.000 1.012 26 T CA -0.822 61.416 62.100 0.229 0.000 0.982 26 T CB 2.139 71.088 68.868 0.135 0.000 1.018 26 T HN 0.582 nan 8.240 nan 0.000 0.451 27 I N 4.038 124.643 120.570 0.058 0.000 2.331 27 I HA 0.410 4.579 4.170 -0.000 0.000 0.292 27 I C 1.118 177.254 176.117 0.033 0.000 0.998 27 I CA -0.619 60.667 61.300 -0.023 0.000 1.267 27 I CB 1.714 39.676 38.000 -0.064 0.000 1.386 27 I HN 0.931 nan 8.210 nan 0.000 0.476 28 T N -0.163 114.406 114.554 0.025 0.000 2.948 28 T HA 0.227 4.577 4.350 -0.000 0.000 0.285 28 T C 1.296 176.017 174.700 0.034 0.000 1.019 28 T CA -0.115 62.004 62.100 0.031 0.000 1.013 28 T CB 1.543 70.425 68.868 0.024 0.000 1.117 28 T HN 0.728 nan 8.240 nan 0.000 0.533 29 T N -1.748 112.824 114.554 0.030 0.000 2.759 29 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 29 T C 2.263 176.981 174.700 0.031 0.000 1.042 29 T CA 1.822 63.941 62.100 0.031 0.000 1.140 29 T CB -1.228 67.654 68.868 0.024 0.000 0.864 29 T HN 0.936 nan 8.240 nan 0.000 0.455 30 K N 1.894 122.308 120.400 0.024 0.000 1.978 30 K HA -0.142 4.178 4.320 -0.000 0.000 0.214 30 K C 2.171 178.785 176.600 0.022 0.000 1.049 30 K CA 1.933 58.231 56.287 0.019 0.000 0.939 30 K CB -1.488 31.019 32.500 0.012 0.000 0.721 30 K HN 0.786 nan 8.250 nan 0.000 0.441 31 E N 0.100 120.312 120.200 0.021 0.000 2.160 31 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 31 E C 2.093 178.728 176.600 0.058 0.000 0.991 31 E CA 1.168 57.580 56.400 0.019 0.000 0.810 31 E CB -0.214 29.489 29.700 0.004 0.000 0.742 31 E HN 0.372 nan 8.360 nan 0.000 0.466 32 L N 0.644 121.921 121.223 0.089 0.000 2.056 32 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 32 L C 2.227 179.162 176.870 0.109 0.000 1.078 32 L CA 2.161 57.092 54.840 0.151 0.000 0.749 32 L CB -0.853 41.275 42.059 0.115 0.000 0.901 32 L HN 0.087 nan 8.230 nan 0.000 0.433 33 G N -1.826 107.011 108.800 0.062 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 1.408 176.325 174.900 0.028 0.000 1.135 33 G CA 1.189 46.314 45.100 0.042 0.000 0.767 33 G HN 0.446 nan 8.290 nan 0.000 0.550 34 T N 0.822 115.387 114.554 0.018 0.000 2.708 34 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 34 T C 2.574 177.262 174.700 -0.020 0.000 1.037 34 T CA 1.308 63.404 62.100 -0.006 0.000 1.146 34 T CB -0.254 68.603 68.868 -0.019 0.000 0.865 34 T HN 0.085 nan 8.240 nan 0.000 0.435 35 V N 1.466 121.364 119.914 -0.026 0.000 2.358 35 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 35 V C 2.472 178.559 176.094 -0.012 0.000 1.047 35 V CA 1.573 63.827 62.300 -0.077 0.000 1.035 35 V CB -0.669 31.036 31.823 -0.196 0.000 0.658 35 V HN 0.466 nan 8.190 nan 0.000 0.452 36 M N -0.673 118.954 119.600 0.044 0.000 2.108 36 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 36 M C 2.465 178.778 176.300 0.023 0.000 1.066 36 M CA 1.901 57.231 55.300 0.049 0.000 1.107 36 M CB -0.482 32.156 32.600 0.063 0.000 1.356 36 M HN 0.185 nan 8.290 nan 0.000 0.406 37 R N -0.070 120.438 120.500 0.013 0.000 2.081 37 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 37 R C 2.415 178.713 176.300 -0.004 0.000 1.131 37 R CA 1.869 57.972 56.100 0.005 0.000 0.960 37 R CB -0.561 29.740 30.300 0.001 0.000 0.856 37 R HN 0.470 nan 8.270 nan 0.000 0.436 38 S N 0.339 116.030 115.700 -0.015 0.000 2.515 38 S HA -0.000 4.470 4.470 -0.000 0.000 0.231 38 S C 1.629 176.219 174.600 -0.017 0.000 0.987 38 S CA 0.632 58.817 58.200 -0.024 0.000 0.936 38 S CB -0.013 63.161 63.200 -0.044 0.000 0.766 38 S HN 0.253 nan 8.310 nan 0.000 0.528 39 L N 0.855 122.074 121.223 -0.006 0.000 2.628 39 L HA 0.363 4.703 4.340 -0.000 0.000 0.229 39 L C 1.536 178.412 176.870 0.010 0.000 1.137 39 L CA 0.243 55.086 54.840 0.005 0.000 0.909 39 L CB -0.345 41.726 42.059 0.021 0.000 1.137 39 L HN 0.567 nan 8.230 nan 0.000 0.470 40 G N 0.532 109.336 108.800 0.007 0.000 2.160 40 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 40 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 40 G C -0.022 174.885 174.900 0.012 0.000 1.022 40 G CA -0.067 45.038 45.100 0.008 0.000 0.741 40 G HN 0.446 nan 8.290 nan 0.000 0.508 41 Q N -0.940 118.869 119.800 0.016 0.000 2.348 41 Q HA 0.625 4.965 4.340 -0.000 0.000 0.271 41 Q C -0.529 175.481 176.000 0.017 0.000 1.067 41 Q CA -0.954 54.860 55.803 0.019 0.000 0.839 41 Q CB 1.139 29.892 28.738 0.026 0.000 1.354 41 Q HN 0.121 nan 8.270 nan 0.000 0.447 42 N N 2.173 120.882 118.700 0.015 0.000 2.918 42 N HA 0.270 5.010 4.740 -0.000 0.000 0.270 42 N C -2.524 172.995 175.510 0.014 0.000 1.536 42 N CA -1.103 51.955 53.050 0.013 0.000 0.877 42 N CB 0.750 39.243 38.487 0.010 0.000 1.190 42 N HN 0.379 nan 8.380 nan 0.000 0.492 43 P HA 0.201 nan 4.420 nan 0.000 0.278 43 P C -0.041 177.268 177.300 0.015 0.000 1.238 43 P CA -0.270 62.841 63.100 0.018 0.000 0.794 43 P CB 0.724 32.439 31.700 0.024 0.000 0.955 44 T N -1.730 112.832 114.554 0.012 0.000 2.904 44 T HA 0.098 4.448 4.350 -0.000 0.000 0.290 44 T C 1.231 175.938 174.700 0.012 0.000 1.018 44 T CA -0.401 61.705 62.100 0.011 0.000 1.075 44 T CB 1.190 70.063 68.868 0.008 0.000 0.986 44 T HN 0.384 nan 8.240 nan 0.000 0.523 45 E N 1.654 121.860 120.200 0.011 0.000 2.108 45 E HA -0.223 4.127 4.350 -0.000 0.000 0.203 45 E C 2.231 178.837 176.600 0.011 0.000 1.022 45 E CA 2.151 58.557 56.400 0.011 0.000 0.823 45 E CB -0.912 28.794 29.700 0.010 0.000 0.744 45 E HN 0.848 nan 8.360 nan 0.000 0.456 46 A N -0.069 122.756 122.820 0.009 0.000 1.969 46 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 46 A C 2.287 179.876 177.584 0.007 0.000 1.169 46 A CA 2.297 54.338 52.037 0.007 0.000 0.635 46 A CB -1.181 17.823 19.000 0.005 0.000 0.810 46 A HN 0.443 nan 8.150 nan 0.000 0.445 47 E N 0.286 120.491 120.200 0.009 0.000 2.085 47 E HA -0.149 4.200 4.350 -0.000 0.000 0.194 47 E C 1.926 178.533 176.600 0.012 0.000 0.994 47 E CA 1.505 57.911 56.400 0.009 0.000 0.801 47 E CB -0.957 28.750 29.700 0.011 0.000 0.743 47 E HN 0.653 nan 8.360 nan 0.000 0.453 48 L N -0.250 120.983 121.223 0.016 0.000 2.046 48 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 48 L C 3.051 179.930 176.870 0.015 0.000 1.077 48 L CA 1.357 56.209 54.840 0.020 0.000 0.747 48 L CB -0.345 41.729 42.059 0.025 0.000 0.896 48 L HN 0.275 nan 8.230 nan 0.000 0.432 49 Q N 0.164 119.971 119.800 0.012 0.000 2.077 49 Q HA -0.245 4.095 4.340 -0.000 0.000 0.206 49 Q C 1.905 177.908 176.000 0.005 0.000 0.989 49 Q CA 1.835 57.644 55.803 0.010 0.000 0.853 49 Q CB -0.404 28.339 28.738 0.008 0.000 0.907 49 Q HN 0.478 nan 8.270 nan 0.000 0.418 50 D N -0.465 119.937 120.400 0.003 0.000 2.144 50 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 50 D C 1.975 178.271 176.300 -0.007 0.000 0.984 50 D CA 0.913 54.911 54.000 -0.002 0.000 0.834 50 D CB -0.111 40.688 40.800 -0.003 0.000 0.955 50 D HN 0.250 nan 8.370 nan 0.000 0.465 51 M N -0.167 119.431 119.600 -0.004 0.000 2.067 51 M HA -0.118 4.362 4.480 -0.000 0.000 0.260 51 M C 2.038 178.329 176.300 -0.015 0.000 1.069 51 M CA 0.966 56.259 55.300 -0.011 0.000 1.117 51 M CB -0.110 32.488 32.600 -0.003 0.000 1.334 51 M HN 0.011 nan 8.290 nan 0.000 0.407 52 I N 0.816 121.385 120.570 -0.002 0.000 2.163 52 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 52 I C 1.894 178.010 176.117 -0.002 0.000 1.085 52 I CA 1.619 62.921 61.300 0.004 0.000 1.347 52 I CB -1.638 36.372 38.000 0.016 0.000 1.044 52 I HN 0.368 nan 8.210 nan 0.000 0.408 53 N N 1.119 119.817 118.700 -0.003 0.000 2.205 53 N HA -0.192 4.547 4.740 -0.000 0.000 0.186 53 N C 1.696 177.197 175.510 -0.015 0.000 1.015 53 N CA 1.058 54.104 53.050 -0.006 0.000 0.862 53 N CB -0.352 38.132 38.487 -0.005 0.000 0.986 53 N HN 0.470 nan 8.380 nan 0.000 0.429 54 E N -0.382 119.804 120.200 -0.023 0.000 2.333 54 E HA -0.041 4.309 4.350 -0.000 0.000 0.198 54 E C 0.791 177.365 176.600 -0.044 0.000 1.007 54 E CA 0.466 56.846 56.400 -0.034 0.000 0.845 54 E CB 0.328 30.004 29.700 -0.040 0.000 0.766 54 E HN 0.102 nan 8.360 nan 0.000 0.507 55 V N 0.103 119.994 119.914 -0.040 0.000 3.485 55 V HA -0.014 4.106 4.120 -0.000 0.000 0.280 55 V C 0.006 176.083 176.094 -0.028 0.000 1.495 55 V CA 0.006 62.275 62.300 -0.051 0.000 1.018 55 V CB 0.952 32.737 31.823 -0.063 0.000 0.818 55 V HN 0.047 nan 8.190 nan 0.000 0.436 56 D N 1.379 121.771 120.400 -0.013 0.000 2.551 56 D HA 0.322 4.962 4.640 -0.000 0.000 0.223 56 D C 1.377 177.673 176.300 -0.006 0.000 1.144 56 D CA 0.621 54.621 54.000 0.001 0.000 1.025 56 D CB 1.049 41.854 40.800 0.008 0.000 1.085 56 D HN 0.273 nan 8.370 nan 0.000 0.506 57 A N 3.111 125.923 122.820 -0.014 0.000 1.883 57 A HA -0.235 4.084 4.320 -0.000 0.000 0.217 57 A C 1.717 179.295 177.584 -0.010 0.000 1.186 57 A CA 1.890 53.916 52.037 -0.018 0.000 0.624 57 A CB -0.312 18.671 19.000 -0.028 0.000 0.822 57 A HN 0.580 nan 8.150 nan 0.000 0.444 58 D N -2.408 117.991 120.400 -0.003 0.000 2.349 58 D HA 0.293 4.933 4.640 -0.000 0.000 0.224 58 D C 1.139 177.441 176.300 0.004 0.000 1.029 58 D CA 0.924 54.925 54.000 0.001 0.000 0.879 58 D CB -0.617 40.186 40.800 0.005 0.000 0.906 58 D HN 0.837 nan 8.370 nan 0.000 0.528 59 G N 1.481 110.284 108.800 0.005 0.000 2.153 59 G HA2 -0.387 3.572 3.960 -0.000 0.000 0.252 59 G HA3 -0.387 3.572 3.960 -0.000 0.000 0.252 59 G C 0.877 175.783 174.900 0.010 0.000 0.994 59 G CA 0.558 45.661 45.100 0.006 0.000 0.698 59 G HN 0.598 nan 8.290 nan 0.000 0.521 60 N N 0.257 118.966 118.700 0.015 0.000 2.398 60 N HA 0.328 5.067 4.740 -0.000 0.000 0.188 60 N C 1.726 177.249 175.510 0.022 0.000 1.122 60 N CA 1.240 54.301 53.050 0.019 0.000 0.866 60 N CB -0.158 38.343 38.487 0.023 0.000 0.970 60 N HN 1.615 nan 8.380 nan 0.000 0.462 61 G N -0.729 108.084 108.800 0.022 0.000 2.232 61 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.226 61 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.226 61 G C 0.151 175.070 174.900 0.031 0.000 0.996 61 G CA 0.514 45.628 45.100 0.023 0.000 0.626 61 G HN 0.875 nan 8.290 nan 0.000 0.509 62 T N -1.450 113.129 114.554 0.042 0.000 2.864 62 T HA 0.782 5.132 4.350 -0.000 0.000 0.289 62 T C -0.474 174.274 174.700 0.080 0.000 1.082 62 T CA -0.820 61.315 62.100 0.059 0.000 1.009 62 T CB 2.567 71.473 68.868 0.064 0.000 1.234 62 T HN 0.596 nan 8.240 nan 0.000 0.526 63 I N 2.471 123.112 120.570 0.118 0.000 2.382 63 I HA 0.377 4.547 4.170 -0.000 0.000 0.286 63 I C -0.504 175.783 176.117 0.283 0.000 1.002 63 I CA -0.794 60.609 61.300 0.172 0.000 1.135 63 I CB 1.474 39.590 38.000 0.194 0.000 1.288 63 I HN 0.833 nan 8.210 nan 0.000 0.448 64 D N 4.658 125.188 120.400 0.216 0.000 2.478 64 D HA 0.113 4.753 4.640 -0.000 0.000 0.263 64 D C 0.733 177.069 176.300 0.060 0.000 1.153 64 D CA -0.521 53.604 54.000 0.207 0.000 1.038 64 D CB 0.665 41.529 40.800 0.107 0.000 1.120 64 D HN 0.383 nan 8.370 nan 0.000 0.564 65 F N 0.219 119.922 119.950 -0.411 0.000 2.186 65 F HA 0.117 4.644 4.527 -0.000 0.000 0.299 65 F C -1.190 174.488 175.800 -0.203 0.000 1.090 65 F CA 0.443 58.008 58.000 -0.725 0.000 1.307 65 F CB -1.206 37.238 39.000 -0.926 0.000 1.019 65 F HN 0.231 nan 8.300 nan 0.000 0.489 66 P HA -0.156 nan 4.420 nan 0.000 0.217 66 P C 1.201 178.353 177.300 -0.247 0.000 1.150 66 P CA 1.908 64.822 63.100 -0.311 0.000 0.832 66 P CB -0.093 31.538 31.700 -0.114 0.000 0.787 67 E N -1.379 118.744 120.200 -0.127 0.000 2.077 67 E HA -0.188 4.161 4.350 -0.000 0.000 0.193 67 E C 1.822 178.361 176.600 -0.101 0.000 0.989 67 E CA 0.870 57.222 56.400 -0.080 0.000 0.800 67 E CB -0.708 28.989 29.700 -0.005 0.000 0.746 67 E HN 0.197 nan 8.360 nan 0.000 0.452 68 F N 1.317 121.136 119.950 -0.217 0.000 2.102 68 F HA -0.211 4.315 4.527 -0.000 0.000 0.298 68 F C 2.150 177.743 175.800 -0.345 0.000 1.105 68 F CA 1.117 59.009 58.000 -0.179 0.000 1.239 68 F CB -0.179 38.864 39.000 0.071 0.000 0.991 68 F HN -0.002 nan 8.300 nan 0.000 0.474 69 L N 0.148 121.123 121.223 -0.414 0.000 2.042 69 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 69 L C 2.271 178.917 176.870 -0.374 0.000 1.076 69 L CA 2.493 57.034 54.840 -0.498 0.000 0.749 69 L CB -1.275 40.340 42.059 -0.741 0.000 0.893 69 L HN 0.202 nan 8.230 nan 0.000 0.432 70 T N -0.048 114.328 114.554 -0.297 0.000 2.665 70 T HA -0.333 4.017 4.350 -0.000 0.000 0.268 70 T C 1.855 176.405 174.700 -0.249 0.000 1.035 70 T CA 2.221 64.191 62.100 -0.218 0.000 1.151 70 T CB -0.386 68.385 68.868 -0.161 0.000 0.862 70 T HN 0.507 nan 8.240 nan 0.000 0.438 71 M N 0.280 119.696 119.600 -0.306 0.000 2.065 71 M HA -0.128 4.352 4.480 -0.000 0.000 0.259 71 M C 2.041 178.081 176.300 -0.433 0.000 1.069 71 M CA 1.808 56.902 55.300 -0.343 0.000 1.110 71 M CB -0.242 32.125 32.600 -0.389 0.000 1.328 71 M HN 0.131 nan 8.290 nan 0.000 0.405 72 M N 0.421 119.634 119.600 -0.646 0.000 2.175 72 M HA -0.060 4.420 4.480 -0.000 0.000 0.264 72 M C 2.483 178.391 176.300 -0.654 0.000 1.063 72 M CA 1.774 56.560 55.300 -0.857 0.000 1.119 72 M CB -1.813 29.863 32.600 -1.541 0.000 1.377 72 M HN 0.520 nan 8.290 nan 0.000 0.415 73 A N -0.186 122.361 122.820 -0.454 0.000 1.930 73 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 73 A C 2.393 179.910 177.584 -0.112 0.000 1.175 73 A CA 1.493 53.436 52.037 -0.157 0.000 0.627 73 A CB -0.695 18.270 19.000 -0.059 0.000 0.815 73 A HN 0.456 nan 8.150 nan 0.000 0.443 74 R N -0.331 120.076 120.500 -0.154 0.000 2.096 74 R HA -0.100 4.239 4.340 -0.000 0.000 0.235 74 R C 0.982 177.226 176.300 -0.092 0.000 1.127 74 R CA 1.453 57.488 56.100 -0.108 0.000 0.968 74 R CB -0.027 30.201 30.300 -0.120 0.000 0.861 74 R HN 0.275 nan 8.270 nan 0.000 0.440 75 K N -0.601 119.722 120.400 -0.128 0.000 2.358 75 K HA 0.202 4.522 4.320 -0.000 0.000 0.197 75 K C 0.461 177.037 176.600 -0.040 0.000 1.025 75 K CA 0.282 56.514 56.287 -0.091 0.000 1.104 75 K CB 0.885 33.312 32.500 -0.122 0.000 0.855 75 K HN 0.212 nan 8.250 nan 0.000 0.531 83 E N 0.293 120.494 120.200 0.002 0.000 2.046 83 E HA 0.049 4.399 4.350 -0.000 0.000 0.190 83 E C 2.269 178.865 176.600 -0.007 0.000 0.982 83 E CA 2.517 58.914 56.400 -0.006 0.000 0.800 83 E CB -1.189 28.508 29.700 -0.004 0.000 0.756 83 E HN 1.151 nan 8.360 nan 0.000 0.449 84 E N 0.064 120.266 120.200 0.003 0.000 2.171 84 E HA 0.014 4.364 4.350 -0.000 0.000 0.197 84 E C 2.376 178.979 176.600 0.004 0.000 0.997 84 E CA 2.734 59.138 56.400 0.007 0.000 0.810 84 E CB -1.481 28.230 29.700 0.019 0.000 0.738 84 E HN 1.166 nan 8.360 nan 0.000 0.467 85 I N 1.030 121.603 120.570 0.005 0.000 2.110 85 I HA 0.151 4.321 4.170 -0.000 0.000 0.236 85 I C 3.046 179.104 176.117 -0.098 0.000 1.068 85 I CA 3.204 64.500 61.300 -0.008 0.000 1.333 85 I CB -1.876 36.139 38.000 0.025 0.000 1.054 85 I HN 0.699 nan 8.210 nan 0.000 0.402 86 R N 0.624 121.069 120.500 -0.091 0.000 2.139 86 R HA -0.155 4.185 4.340 -0.000 0.000 0.243 86 R C 2.167 178.395 176.300 -0.121 0.000 1.145 86 R CA 2.034 58.061 56.100 -0.123 0.000 0.976 86 R CB -2.023 28.232 30.300 -0.075 0.000 0.866 86 R HN 0.825 nan 8.270 nan 0.000 0.449 87 E N 0.015 120.165 120.200 -0.082 0.000 2.035 87 E HA -0.192 4.158 4.350 -0.000 0.000 0.204 87 E C 2.645 179.188 176.600 -0.094 0.000 1.025 87 E CA 1.358 57.718 56.400 -0.068 0.000 0.835 87 E CB -1.105 28.572 29.700 -0.039 0.000 0.764 87 E HN 0.904 nan 8.360 nan 0.000 0.457 88 A N 0.429 123.185 122.820 -0.107 0.000 1.933 88 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 88 A C 2.398 179.839 177.584 -0.239 0.000 1.175 88 A CA 2.291 54.259 52.037 -0.114 0.000 0.628 88 A CB -1.271 17.702 19.000 -0.045 0.000 0.814 88 A HN 0.615 nan 8.150 nan 0.000 0.444 89 F N -0.440 119.252 119.950 -0.429 0.000 2.161 89 F HA -0.002 4.524 4.527 -0.000 0.000 0.300 89 F C 2.994 178.640 175.800 -0.256 0.000 1.089 89 F CA 2.811 60.481 58.000 -0.549 0.000 1.282 89 F CB -1.573 37.097 39.000 -0.550 0.000 1.010 89 F HN 0.621 nan 8.300 nan 0.000 0.485 90 R N 0.591 120.991 120.500 -0.167 0.000 2.081 90 R HA 0.135 4.475 4.340 -0.000 0.000 0.235 90 R C 1.596 177.856 176.300 -0.067 0.000 1.131 90 R CA 1.454 57.497 56.100 -0.095 0.000 0.960 90 R CB -1.850 28.407 30.300 -0.071 0.000 0.856 90 R HN 0.722 nan 8.270 nan 0.000 0.436 102 A N 1.427 124.259 122.820 0.021 0.000 1.929 102 A HA 0.089 4.409 4.320 -0.000 0.000 0.221 102 A C 2.485 180.079 177.584 0.017 0.000 1.211 102 A CA 3.584 55.630 52.037 0.016 0.000 0.657 102 A CB -1.309 17.698 19.000 0.012 0.000 0.827 102 A HN 2.235 nan 8.150 nan 0.000 0.462 103 A N -1.266 121.563 122.820 0.017 0.000 1.841 103 A HA 0.127 4.447 4.320 -0.000 0.000 0.214 103 A C 2.208 179.804 177.584 0.019 0.000 1.195 103 A CA 2.527 54.573 52.037 0.016 0.000 0.611 103 A CB -1.309 17.699 19.000 0.014 0.000 0.835 103 A HN 0.958 nan 8.150 nan 0.000 0.443 104 E N -0.825 119.388 120.200 0.023 0.000 2.273 104 E HA 0.043 4.393 4.350 -0.000 0.000 0.198 104 E C 2.019 178.640 176.600 0.034 0.000 1.002 104 E CA 2.304 58.720 56.400 0.027 0.000 0.828 104 E CB -1.504 28.215 29.700 0.032 0.000 0.747 104 E HN 1.246 nan 8.360 nan 0.000 0.491 105 L N -0.588 120.655 121.223 0.034 0.000 2.200 105 L HA 0.529 4.869 4.340 -0.000 0.000 0.200 105 L C 3.029 179.916 176.870 0.028 0.000 1.072 105 L CA 1.839 56.701 54.840 0.037 0.000 0.787 105 L CB -1.731 40.348 42.059 0.034 0.000 0.957 105 L HN 0.677 nan 8.230 nan 0.000 0.459 106 R N -0.058 120.455 120.500 0.021 0.000 2.316 106 R HA -0.179 4.161 4.340 -0.000 0.000 0.232 106 R C 2.128 178.439 176.300 0.018 0.000 1.137 106 R CA 3.131 59.242 56.100 0.017 0.000 1.012 106 R CB -2.623 27.686 30.300 0.014 0.000 0.859 106 R HN 1.203 nan 8.270 nan 0.000 0.474 107 H N -1.159 117.924 119.070 0.021 0.000 2.256 107 H HA 0.204 4.760 4.556 -0.000 0.000 0.299 107 H C 2.817 178.157 175.328 0.021 0.000 1.071 107 H CA 2.827 58.887 56.048 0.020 0.000 1.280 107 H CB -0.853 28.922 29.762 0.021 0.000 1.370 107 H HN 0.608 nan 8.280 nan 0.000 0.490 108 V N 0.518 120.447 119.914 0.026 0.000 2.332 108 V HA 0.223 4.343 4.120 -0.000 0.000 0.248 108 V C 2.227 178.336 176.094 0.024 0.000 1.055 108 V CA 4.279 66.595 62.300 0.028 0.000 1.038 108 V CB -1.499 30.346 31.823 0.037 0.000 0.651 108 V HN 1.111 nan 8.190 nan 0.000 0.450 116 L N 1.782 123.012 121.223 0.012 0.000 2.469 116 L HA 0.972 5.312 4.340 -0.000 0.000 0.253 116 L C 1.231 178.106 176.870 0.008 0.000 1.143 116 L CA 0.084 54.930 54.840 0.009 0.000 0.804 116 L CB -0.314 41.749 42.059 0.008 0.000 1.214 116 L HN 1.161 nan 8.230 nan 0.000 0.476 117 T N -1.285 113.273 114.554 0.006 0.000 2.824 117 T HA 0.490 4.840 4.350 -0.000 0.000 0.277 117 T C 1.201 175.903 174.700 0.004 0.000 0.975 117 T CA 0.741 62.844 62.100 0.005 0.000 0.966 117 T CB -0.413 68.457 68.868 0.004 0.000 1.054 117 T HN 1.291 nan 8.240 nan 0.000 0.533 118 D N -0.115 120.288 120.400 0.004 0.000 2.077 118 D HA 0.099 4.739 4.640 -0.000 0.000 0.193 118 D C 2.321 178.623 176.300 0.003 0.000 0.989 118 D CA 2.616 56.619 54.000 0.004 0.000 0.831 118 D CB -1.386 39.417 40.800 0.004 0.000 0.979 118 D HN 0.914 nan 8.370 nan 0.000 0.449 119 E N 0.917 121.118 120.200 0.002 0.000 2.097 119 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 119 E C 1.924 178.523 176.600 -0.001 0.000 1.000 119 E CA 1.843 58.243 56.400 0.000 0.000 0.804 119 E CB -1.112 28.588 29.700 -0.000 0.000 0.740 119 E HN 0.840 nan 8.360 nan 0.000 0.454 120 E N -0.176 120.024 120.200 -0.001 0.000 2.204 120 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 120 E C 2.468 179.065 176.600 -0.004 0.000 0.989 120 E CA 0.957 57.356 56.400 -0.003 0.000 0.824 120 E CB -0.340 29.359 29.700 -0.001 0.000 0.756 120 E HN 0.588 nan 8.360 nan 0.000 0.477 121 V N 1.920 121.833 119.914 -0.001 0.000 2.379 121 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 121 V C 1.907 178.000 176.094 -0.003 0.000 1.044 121 V CA 2.276 64.576 62.300 -0.001 0.000 1.036 121 V CB -0.323 31.502 31.823 0.004 0.000 0.664 121 V HN -0.027 nan 8.190 nan 0.000 0.453 122 D N -0.474 119.925 120.400 -0.001 0.000 2.182 122 D HA -0.197 4.443 4.640 -0.000 0.000 0.201 122 D C 1.974 178.270 176.300 -0.007 0.000 0.986 122 D CA 1.669 55.668 54.000 -0.002 0.000 0.847 122 D CB 0.162 40.961 40.800 -0.001 0.000 0.942 122 D HN 0.789 nan 8.370 nan 0.000 0.467 123 E N -0.023 120.172 120.200 -0.009 0.000 2.028 123 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 123 E C 2.278 178.866 176.600 -0.020 0.000 0.988 123 E CA 0.606 56.998 56.400 -0.013 0.000 0.799 123 E CB 0.067 29.760 29.700 -0.012 0.000 0.755 123 E HN 0.167 nan 8.360 nan 0.000 0.447 124 M N -0.009 119.578 119.600 -0.022 0.000 2.108 124 M HA -0.211 4.269 4.480 -0.000 0.000 0.261 124 M C 2.185 178.461 176.300 -0.040 0.000 1.066 124 M CA 1.216 56.495 55.300 -0.036 0.000 1.107 124 M CB -0.270 32.310 32.600 -0.032 0.000 1.356 124 M HN 0.169 nan 8.290 nan 0.000 0.406 125 I N -0.249 120.307 120.570 -0.023 0.000 2.090 125 I HA -0.297 3.873 4.170 -0.000 0.000 0.236 125 I C 2.571 178.677 176.117 -0.019 0.000 1.064 125 I CA 1.570 62.860 61.300 -0.017 0.000 1.324 125 I CB -0.492 37.507 38.000 -0.001 0.000 1.044 125 I HN 0.199 nan 8.210 nan 0.000 0.399 126 R N 0.255 120.746 120.500 -0.014 0.000 2.119 126 R HA -0.301 4.039 4.340 -0.000 0.000 0.246 126 R C 2.237 178.526 176.300 -0.018 0.000 1.146 126 R CA 2.117 58.210 56.100 -0.012 0.000 0.962 126 R CB -0.206 30.088 30.300 -0.010 0.000 0.863 126 R HN 0.308 nan 8.270 nan 0.000 0.442 127 E N -0.449 119.735 120.200 -0.027 0.000 2.077 127 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 127 E C 1.688 178.264 176.600 -0.040 0.000 0.989 127 E CA 1.537 57.917 56.400 -0.034 0.000 0.800 127 E CB -0.102 29.572 29.700 -0.042 0.000 0.746 127 E HN 0.472 nan 8.360 nan 0.000 0.452 128 A N 0.413 123.202 122.820 -0.053 0.000 1.968 128 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 128 A C 1.073 178.645 177.584 -0.021 0.000 1.169 128 A CA 0.964 52.966 52.037 -0.059 0.000 0.638 128 A CB -0.265 18.680 19.000 -0.092 0.000 0.812 128 A HN 0.171 nan 8.150 nan 0.000 0.446 129 D N 0.411 120.804 120.400 -0.011 0.000 2.441 129 D HA 0.309 4.949 4.640 -0.000 0.000 0.243 129 D C 1.227 177.527 176.300 0.001 0.000 1.257 129 D CA 0.689 54.691 54.000 0.002 0.000 1.027 129 D CB 0.062 40.864 40.800 0.003 0.000 1.084 129 D HN 0.290 nan 8.370 nan 0.000 0.514 130 I N 2.585 123.159 120.570 0.005 0.000 2.193 130 I HA -0.184 3.986 4.170 -0.000 0.000 0.240 130 I C 1.981 178.102 176.117 0.007 0.000 1.084 130 I CA 1.819 63.122 61.300 0.005 0.000 1.365 130 I CB -0.779 37.226 38.000 0.008 0.000 1.064 130 I HN 0.466 nan 8.210 nan 0.000 0.410 131 D N 0.947 121.354 120.400 0.011 0.000 2.264 131 D HA 0.111 4.751 4.640 -0.000 0.000 0.208 131 D C 1.512 177.817 176.300 0.008 0.000 0.966 131 D CA 1.066 55.072 54.000 0.010 0.000 0.864 131 D CB -0.753 40.055 40.800 0.014 0.000 0.933 131 D HN 1.544 nan 8.370 nan 0.000 0.499 132 G N 1.748 110.553 108.800 0.008 0.000 2.248 132 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.263 132 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.263 132 G C 0.165 175.069 174.900 0.008 0.000 1.082 132 G CA 0.448 45.552 45.100 0.006 0.000 0.863 132 G HN 0.556 nan 8.290 nan 0.000 0.495 133 D N -1.384 119.022 120.400 0.011 0.000 2.369 133 D HA 0.401 5.041 4.640 -0.000 0.000 0.211 133 D C 1.816 178.123 176.300 0.012 0.000 1.077 133 D CA 0.718 54.724 54.000 0.011 0.000 0.842 133 D CB -0.202 40.606 40.800 0.013 0.000 0.947 133 D HN 1.523 nan 8.370 nan 0.000 0.509 134 G N -1.625 107.182 108.800 0.012 0.000 2.234 134 G HA2 -0.043 3.916 3.960 -0.000 0.000 0.235 134 G HA3 -0.043 3.916 3.960 -0.000 0.000 0.235 134 G C 0.369 175.279 174.900 0.016 0.000 0.997 134 G CA 0.521 45.628 45.100 0.011 0.000 0.623 134 G HN 0.927 nan 8.290 nan 0.000 0.514 135 Q N -1.644 118.169 119.800 0.021 0.000 2.553 135 Q HA 1.024 5.364 4.340 -0.000 0.000 0.293 135 Q C -0.276 175.749 176.000 0.042 0.000 1.038 135 Q CA 0.246 56.067 55.803 0.031 0.000 0.777 135 Q CB 1.341 30.098 28.738 0.031 0.000 1.487 135 Q HN 2.058 nan 8.270 nan 0.000 0.426 136 V N -0.087 119.865 119.914 0.064 0.000 2.394 136 V HA 0.793 4.913 4.120 -0.000 0.000 0.282 136 V C 0.138 176.302 176.094 0.117 0.000 1.031 136 V CA -0.248 62.109 62.300 0.095 0.000 0.881 136 V CB 0.652 32.551 31.823 0.126 0.000 0.982 136 V HN 1.489 nan 8.190 nan 0.000 0.451 137 N N 1.966 120.728 118.700 0.104 0.000 2.430 137 N HA 0.541 5.280 4.740 -0.000 0.000 0.292 137 N C 0.954 176.534 175.510 0.117 0.000 1.051 137 N CA 0.060 53.161 53.050 0.084 0.000 0.917 137 N CB 0.574 39.093 38.487 0.053 0.000 1.164 137 N HN 1.858 nan 8.380 nan 0.000 0.484 138 Y N -1.299 119.041 120.300 0.068 0.000 2.096 138 Y HA -0.211 4.339 4.550 -0.000 0.000 0.276 138 Y C 2.818 178.775 175.900 0.095 0.000 1.209 138 Y CA 3.829 61.956 58.100 0.045 0.000 1.137 138 Y CB -1.644 36.794 38.460 -0.037 0.000 0.956 138 Y HN 1.060 nan 8.280 nan 0.000 0.506 139 E N 0.433 120.672 120.200 0.064 0.000 2.114 139 E HA -0.330 4.020 4.350 -0.000 0.000 0.199 139 E C 1.653 178.300 176.600 0.078 0.000 1.008 139 E CA 1.925 58.360 56.400 0.059 0.000 0.810 139 E CB -0.878 28.846 29.700 0.039 0.000 0.739 139 E HN 0.912 nan 8.360 nan 0.000 0.456 140 E N -1.683 118.573 120.200 0.093 0.000 2.190 140 E HA 0.188 4.537 4.350 -0.000 0.000 0.191 140 E C 1.934 178.601 176.600 0.110 0.000 0.978 140 E CA 0.306 56.753 56.400 0.079 0.000 0.839 140 E CB -0.097 29.635 29.700 0.054 0.000 0.787 140 E HN 0.588 nan 8.360 nan 0.000 0.473 141 F N 1.959 121.911 119.950 0.003 0.000 2.161 141 F HA -0.263 4.264 4.527 0.001 0.000 0.300 141 F C 2.265 178.067 175.800 0.004 0.000 1.089 141 F CA 1.273 59.275 58.000 0.004 0.000 1.282 141 F CB -0.119 38.884 39.000 0.004 0.000 1.010 141 F HN 0.013 nan 8.300 nan 0.000 0.485 142 V N 0.097 120.196 119.914 0.308 0.000 2.255 142 V HA -0.344 3.776 4.120 -0.000 0.000 0.247 142 V C 2.183 178.343 176.094 0.110 0.000 1.051 142 V CA 3.367 65.781 62.300 0.189 0.000 1.018 142 V CB -1.827 30.060 31.823 0.107 0.000 0.641 142 V HN 0.413 nan 8.190 nan 0.000 0.445 143 Q N -1.208 118.636 119.800 0.073 0.000 2.234 143 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 143 Q C 2.112 178.113 176.000 0.001 0.000 0.980 143 Q CA 2.317 58.139 55.803 0.031 0.000 0.869 143 Q CB -0.685 28.066 28.738 0.022 0.000 0.912 143 Q HN 0.850 nan 8.270 nan 0.000 0.436 144 M N -0.808 118.776 119.600 -0.026 0.000 2.492 144 M HA 0.160 4.640 4.480 -0.000 0.000 0.262 144 M C 1.536 177.780 176.300 -0.094 0.000 1.090 144 M CA 1.079 56.311 55.300 -0.113 0.000 1.110 144 M CB 0.259 32.694 32.600 -0.275 0.000 1.407 144 M HN 0.396 nan 8.290 nan 0.000 0.470 145 M N -1.010 118.590 119.600 -0.001 0.000 2.545 145 M HA 0.302 4.782 4.480 -0.000 0.000 0.264 145 M C 1.239 177.561 176.300 0.037 0.000 1.155 145 M CA 1.008 56.335 55.300 0.046 0.000 1.162 145 M CB -1.556 31.140 32.600 0.161 0.000 1.330 145 M HN 0.246 nan 8.290 nan 0.000 0.479 146 T N 0.000 114.576 114.554 0.036 0.000 3.816 146 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 146 T CA 0.000 62.115 62.100 0.026 0.000 1.349 146 T CB 0.000 68.887 68.868 0.032 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658