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 3du7_1_E DATA FIRST_RESID 4 DATA SEQUENCE ADMEVIELNK CTSGQSFEVI LKPPSXXXXX XXXXXXXXXX XXSLEEIQKK DATA SEQUENCE LEAAEERRKY QEAELLKHLA EKREHEREVI QKAIEENNNF IKMAKEKLAQ DATA SEQUENCE KMESNKENRE AHLAAMLERL QEKDKHAEEV RKNKELKE 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.588 177.584 0.007 0.000 1.274 4 A CA 0.000 52.043 52.037 0.010 0.000 0.836 4 A CB 0.000 19.008 19.000 0.012 0.000 0.831 5 D N -2.157 118.247 120.400 0.007 0.000 2.970 5 D HA -0.062 4.578 4.640 -0.000 0.000 0.161 5 D C 0.471 176.775 176.300 0.007 0.000 0.957 5 D CA 0.866 54.869 54.000 0.005 0.000 0.849 5 D CB -1.638 39.164 40.800 0.004 0.000 0.961 5 D HN 0.333 nan 8.370 nan 0.000 0.439 6 M N 0.346 119.952 119.600 0.010 0.000 2.447 6 M HA 0.232 4.711 4.480 -0.000 0.000 0.266 6 M C 1.267 177.578 176.300 0.019 0.000 1.120 6 M CA 1.593 56.903 55.300 0.018 0.000 1.166 6 M CB -0.098 32.518 32.600 0.026 0.000 1.349 6 M HN 0.316 nan 8.290 nan 0.000 0.463 7 E N -0.485 119.722 120.200 0.011 0.000 9.212 7 E HA -0.010 4.340 4.350 -0.000 0.000 0.380 7 E C -0.360 176.256 176.600 0.027 0.000 1.429 7 E CA 0.774 57.180 56.400 0.010 0.000 2.482 7 E CB -1.692 28.015 29.700 0.012 0.000 1.064 7 E HN 1.211 nan 8.360 nan 0.000 0.415 8 V N -2.485 117.447 119.914 0.031 0.000 5.349 8 V HA 0.681 4.801 4.120 -0.000 0.000 0.311 8 V C 0.873 177.011 176.094 0.074 0.000 1.082 8 V CA 0.265 62.614 62.300 0.081 0.000 1.755 8 V CB -0.793 31.085 31.823 0.092 0.000 0.289 8 V HN 2.525 nan 8.190 nan 0.000 0.452 9 I N 0.778 121.388 120.570 0.066 0.000 2.906 9 I HA 0.523 4.693 4.170 -0.000 0.000 0.302 9 I C 0.423 176.596 176.117 0.094 0.000 1.220 9 I CA 0.983 62.316 61.300 0.055 0.000 1.441 9 I CB 0.210 38.236 38.000 0.043 0.000 1.336 9 I HN 0.879 nan 8.210 nan 0.000 0.565 10 E N 4.779 125.020 120.200 0.069 0.000 2.130 10 E HA 0.630 4.980 4.350 -0.000 0.000 0.284 10 E C -1.153 175.508 176.600 0.102 0.000 1.018 10 E CA -0.297 56.166 56.400 0.105 0.000 0.817 10 E CB 0.699 30.416 29.700 0.028 0.000 1.078 10 E HN 0.717 nan 8.360 nan 0.000 0.396 11 L N 4.336 125.642 121.223 0.138 0.000 2.356 11 L HA 0.479 4.818 4.340 -0.000 0.000 0.264 11 L C -0.029 176.882 176.870 0.069 0.000 1.029 11 L CA 0.038 54.927 54.840 0.082 0.000 0.897 11 L CB 0.507 42.602 42.059 0.060 0.000 1.256 11 L HN 0.861 nan 8.230 nan 0.000 0.444 12 N N 2.255 120.988 118.700 0.055 0.000 4.830 12 N HA -0.056 4.684 4.740 -0.000 0.000 0.367 12 N C -0.943 174.594 175.510 0.046 0.000 1.961 12 N CA -0.352 52.723 53.050 0.041 0.000 2.695 12 N CB -0.231 38.274 38.487 0.030 0.000 0.455 12 N HN 0.405 nan 8.380 nan 0.000 0.647 13 K N 0.129 120.549 120.400 0.033 0.000 2.588 13 K HA 0.665 4.985 4.320 -0.000 0.000 0.250 13 K C -1.155 175.458 176.600 0.022 0.000 0.972 13 K CA -0.455 55.851 56.287 0.031 0.000 0.821 13 K CB 1.720 34.236 32.500 0.026 0.000 1.249 13 K HN 0.953 nan 8.250 nan 0.000 0.442 14 C N 0.316 119.628 119.300 0.022 0.000 2.710 14 C HA 0.568 5.028 4.460 -0.000 0.000 0.367 14 C C 2.242 177.241 174.990 0.014 0.000 1.315 14 C CA -0.281 58.746 59.018 0.016 0.000 1.764 14 C CB 1.124 28.872 27.740 0.014 0.000 2.182 14 C HN 1.025 nan 8.230 nan 0.000 0.491 15 T N -1.137 113.423 114.554 0.011 0.000 2.915 15 T HA 0.240 4.590 4.350 -0.000 0.000 0.269 15 T C 0.909 175.615 174.700 0.010 0.000 1.071 15 T CA 2.106 64.212 62.100 0.009 0.000 1.132 15 T CB -0.388 68.484 68.868 0.007 0.000 0.878 15 T HN 1.049 nan 8.240 nan 0.000 0.479 16 S N -0.265 115.442 115.700 0.011 0.000 2.399 16 S HA 0.644 5.114 4.470 -0.000 0.000 0.198 16 S C 0.497 175.106 174.600 0.015 0.000 1.294 16 S CA 0.072 58.279 58.200 0.012 0.000 1.237 16 S CB 0.046 63.252 63.200 0.009 0.000 1.286 16 S HN 1.052 nan 8.310 nan 0.000 0.404 17 G N -0.105 108.707 108.800 0.021 0.000 2.348 17 G HA2 0.652 4.612 3.960 -0.000 0.000 0.296 17 G HA3 0.652 4.612 3.960 -0.000 0.000 0.296 17 G C -1.822 173.104 174.900 0.042 0.000 1.258 17 G CA -0.279 44.837 45.100 0.027 0.000 0.868 17 G HN 0.589 nan 8.290 nan 0.000 0.488 18 Q N -1.608 118.225 119.800 0.055 0.000 2.852 18 Q HA 0.533 4.873 4.340 -0.000 0.000 0.250 18 Q C -1.042 175.017 176.000 0.099 0.000 0.988 18 Q CA 0.213 56.071 55.803 0.091 0.000 0.905 18 Q CB 1.144 29.957 28.738 0.125 0.000 1.896 18 Q HN 1.567 nan 8.270 nan 0.000 0.464 19 S N 1.368 117.138 115.700 0.117 0.000 2.661 19 S HA 1.021 5.490 4.470 -0.000 0.000 0.285 19 S C -1.155 173.565 174.600 0.199 0.000 1.138 19 S CA -0.384 57.845 58.200 0.048 0.000 0.855 19 S CB 1.220 64.409 63.200 -0.019 0.000 1.136 19 S HN 0.778 nan 8.310 nan 0.000 0.484 20 F N -2.525 117.425 119.950 -0.000 0.000 2.654 20 F HA 0.624 5.151 4.527 -0.000 0.000 0.315 20 F C -0.434 175.366 175.800 -0.000 0.000 1.042 20 F CA -0.627 57.373 58.000 -0.000 0.000 1.048 20 F CB 0.093 39.093 39.000 -0.000 0.000 1.287 20 F HN 0.748 nan 8.300 nan 0.000 0.501 21 E N 1.238 121.527 120.200 0.147 0.000 2.373 21 E HA 0.629 4.979 4.350 -0.000 0.000 0.267 21 E C -0.118 176.616 176.600 0.224 0.000 1.032 21 E CA -0.022 56.430 56.400 0.088 0.000 0.889 21 E CB 1.287 31.022 29.700 0.058 0.000 0.984 21 E HN 2.033 nan 8.360 nan 0.000 0.425 22 V N 0.933 120.939 119.914 0.154 0.000 2.854 22 V HA 0.578 4.698 4.120 -0.000 0.000 0.366 22 V C 1.216 177.363 176.094 0.089 0.000 1.322 22 V CA 0.296 62.705 62.300 0.181 0.000 1.243 22 V CB -0.816 31.167 31.823 0.265 0.000 1.337 22 V HN 1.243 nan 8.190 nan 0.000 0.585 23 I N -0.212 120.395 120.570 0.061 0.000 2.906 23 I HA 0.273 4.443 4.170 -0.000 0.000 0.302 23 I C 1.209 177.345 176.117 0.033 0.000 1.220 23 I CA 1.432 62.754 61.300 0.036 0.000 1.441 23 I CB 0.377 38.394 38.000 0.028 0.000 1.336 23 I HN 0.640 nan 8.210 nan 0.000 0.565 24 L N 4.101 125.339 121.223 0.025 0.000 2.500 24 L HA 0.627 4.967 4.340 -0.000 0.000 0.219 24 L C 0.996 177.876 176.870 0.016 0.000 1.057 24 L CA 1.506 56.360 54.840 0.023 0.000 0.854 24 L CB -0.657 41.415 42.059 0.022 0.000 1.078 24 L HN 1.123 nan 8.230 nan 0.000 0.480 25 K N 0.343 120.751 120.400 0.013 0.000 2.542 25 K HA 0.714 5.034 4.320 -0.000 0.000 0.259 25 K C -2.738 173.867 176.600 0.009 0.000 0.932 25 K CA -0.944 55.349 56.287 0.010 0.000 0.820 25 K CB -0.859 31.645 32.500 0.008 0.000 1.345 25 K HN -0.003 nan 8.250 nan 0.000 0.432 26 P HA 0.022 nan 4.420 nan 0.000 0.265 26 P C -1.670 175.634 177.300 0.006 0.000 1.167 26 P CA -0.660 62.444 63.100 0.007 0.000 0.760 26 P CB 0.101 31.804 31.700 0.006 0.000 0.783 27 P HA -0.290 nan 4.420 nan 0.000 0.219 27 P C 0.573 177.875 177.300 0.003 0.000 1.158 27 P CA 2.132 65.234 63.100 0.004 0.000 0.895 27 P CB -0.235 31.467 31.700 0.004 0.000 0.792 47 L N 1.757 122.978 121.223 -0.002 0.000 2.685 47 L HA 0.522 4.862 4.340 -0.000 0.000 0.305 47 L C 0.726 177.595 176.870 -0.002 0.000 1.258 47 L CA 1.601 56.440 54.840 -0.002 0.000 0.876 47 L CB -1.471 40.587 42.059 -0.002 0.000 1.124 47 L HN 1.512 nan 8.230 nan 0.000 0.507 48 E N 1.034 121.233 120.200 -0.002 0.000 4.129 48 E HA 0.531 4.881 4.350 -0.000 0.000 0.222 48 E C 0.839 177.438 176.600 -0.002 0.000 1.179 48 E CA 0.866 57.265 56.400 -0.002 0.000 1.334 48 E CB -0.360 nan 29.700 nan 0.000 1.202 48 E HN 1.822 nan 8.360 nan 0.000 0.428 49 E N -0.420 119.779 120.200 -0.002 0.000 2.463 49 E HA 0.232 4.582 4.350 -0.000 0.000 0.201 49 E C 1.333 177.931 176.600 -0.003 0.000 1.045 49 E CA 1.076 57.474 56.400 -0.002 0.000 0.872 49 E CB -0.836 28.862 29.700 -0.002 0.000 0.797 49 E HN 1.552 nan 8.360 nan 0.000 0.538 50 I N 1.736 122.304 120.570 -0.003 0.000 2.261 50 I HA 0.470 4.640 4.170 -0.000 0.000 0.285 50 I C 1.102 177.218 176.117 -0.003 0.000 1.113 50 I CA 0.226 61.524 61.300 -0.003 0.000 1.377 50 I CB 0.151 38.149 38.000 -0.003 0.000 1.530 50 I HN 0.396 nan 8.210 nan 0.000 0.607 51 Q N 1.835 121.634 119.800 -0.002 0.000 2.157 51 Q HA 0.107 4.447 4.340 -0.000 0.000 0.229 51 Q C 1.055 177.053 176.000 -0.002 0.000 0.827 51 Q CA -0.022 55.780 55.803 -0.002 0.000 1.055 51 Q CB 0.097 28.834 28.738 -0.001 0.000 1.157 51 Q HN 0.774 nan 8.270 nan 0.000 0.482 52 K N 1.285 121.683 120.400 -0.003 0.000 2.217 52 K HA -0.074 4.246 4.320 -0.000 0.000 0.202 52 K C 1.811 178.408 176.600 -0.005 0.000 1.051 52 K CA 1.475 57.759 56.287 -0.005 0.000 0.952 52 K CB 0.127 32.623 32.500 -0.006 0.000 0.736 52 K HN 0.296 nan 8.250 nan 0.000 0.453 53 K N 0.752 121.149 120.400 -0.005 0.000 2.519 53 K HA -0.093 4.227 4.320 -0.000 0.000 0.196 53 K C 1.764 178.362 176.600 -0.004 0.000 1.041 53 K CA 1.192 57.476 56.287 -0.005 0.000 0.954 53 K CB -0.356 32.141 32.500 -0.005 0.000 0.774 53 K HN 0.175 nan 8.250 nan 0.000 0.480 54 L N -1.006 120.216 121.223 -0.002 0.000 2.609 54 L HA 0.296 4.636 4.340 -0.000 0.000 0.230 54 L C 2.122 178.993 176.870 0.001 0.000 1.064 54 L CA 0.757 55.597 54.840 -0.000 0.000 0.873 54 L CB 0.721 42.780 42.059 0.000 0.000 1.139 54 L HN 0.354 nan 8.230 nan 0.000 0.490 55 E N -0.289 119.911 120.200 0.000 0.000 2.072 55 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 55 E C 2.242 178.843 176.600 0.001 0.000 0.982 55 E CA 1.181 57.582 56.400 0.002 0.000 0.803 55 E CB -0.163 29.537 29.700 0.000 0.000 0.755 55 E HN 0.525 nan 8.360 nan 0.000 0.453 56 A N 1.432 124.250 122.820 -0.003 0.000 1.940 56 A HA -0.325 3.994 4.320 -0.000 0.000 0.221 56 A C 2.375 179.958 177.584 -0.002 0.000 1.190 56 A CA 2.236 54.268 52.037 -0.008 0.000 0.647 56 A CB -1.168 17.824 19.000 -0.012 0.000 0.821 56 A HN 0.361 nan 8.150 nan 0.000 0.457 57 A N -0.468 122.353 122.820 0.002 0.000 1.870 57 A HA -0.317 4.003 4.320 -0.000 0.000 0.219 57 A C 1.922 179.515 177.584 0.016 0.000 1.224 57 A CA 2.388 54.430 52.037 0.008 0.000 0.650 57 A CB -0.789 18.215 19.000 0.007 0.000 0.836 57 A HN 0.611 nan 8.150 nan 0.000 0.454 58 E N -1.071 119.139 120.200 0.017 0.000 2.208 58 E HA 0.070 4.420 4.350 -0.000 0.000 0.193 58 E C 2.314 178.936 176.600 0.037 0.000 0.988 58 E CA 1.221 57.636 56.400 0.026 0.000 0.828 58 E CB -0.263 29.450 29.700 0.021 0.000 0.763 58 E HN 0.763 nan 8.360 nan 0.000 0.478 59 E N 1.105 121.319 120.200 0.023 0.000 2.160 59 E HA -0.235 4.114 4.350 -0.000 0.000 0.195 59 E C 1.867 178.489 176.600 0.038 0.000 0.991 59 E CA 1.622 58.035 56.400 0.022 0.000 0.810 59 E CB -0.488 29.207 29.700 -0.009 0.000 0.742 59 E HN 0.198 nan 8.360 nan 0.000 0.466 60 R N -1.175 119.345 120.500 0.034 0.000 2.090 60 R HA 0.132 4.472 4.340 -0.000 0.000 0.219 60 R C 2.677 179.055 176.300 0.130 0.000 1.100 60 R CA 0.884 57.022 56.100 0.063 0.000 0.991 60 R CB -0.099 30.216 30.300 0.025 0.000 0.893 60 R HN 0.449 nan 8.270 nan 0.000 0.443 61 R N 1.689 122.238 120.500 0.081 0.000 2.126 61 R HA -0.132 4.207 4.340 -0.000 0.000 0.224 61 R C 1.365 177.717 176.300 0.086 0.000 1.128 61 R CA 1.827 57.969 56.100 0.069 0.000 0.895 61 R CB -0.118 30.207 30.300 0.041 0.000 0.817 61 R HN -0.042 nan 8.270 nan 0.000 0.435 62 K N -0.234 120.211 120.400 0.076 0.000 2.585 62 K HA -0.189 4.130 4.320 -0.000 0.000 0.194 62 K C 1.612 178.269 176.600 0.094 0.000 1.037 62 K CA 0.899 57.223 56.287 0.062 0.000 0.964 62 K CB -0.213 32.315 32.500 0.047 0.000 0.787 62 K HN 0.415 nan 8.250 nan 0.000 0.488 63 Y N 1.762 122.061 120.300 -0.001 0.000 2.197 63 Y HA -0.098 4.452 4.550 -0.000 0.000 0.281 63 Y C 2.436 178.335 175.900 -0.001 0.000 1.099 63 Y CA 1.112 59.211 58.100 -0.001 0.000 1.092 63 Y CB -0.360 38.099 38.460 -0.001 0.000 1.028 63 Y HN -0.041 nan 8.280 nan 0.000 0.489 64 Q N 0.271 120.145 119.800 0.123 0.000 2.528 64 Q HA -0.245 4.095 4.340 -0.000 0.000 0.217 64 Q C 1.629 177.586 176.000 -0.071 0.000 0.988 64 Q CA 1.839 57.643 55.803 0.000 0.000 0.900 64 Q CB -0.027 28.788 28.738 0.128 0.000 0.947 64 Q HN 0.723 nan 8.270 nan 0.000 0.502 65 E N -1.773 118.388 120.200 -0.064 0.000 2.414 65 E HA 0.048 4.398 4.350 -0.000 0.000 0.208 65 E C 0.958 177.512 176.600 -0.075 0.000 0.820 65 E CA 0.571 56.938 56.400 -0.055 0.000 1.143 65 E CB 0.051 29.740 29.700 -0.018 0.000 1.150 65 E HN 0.243 nan 8.360 nan 0.000 0.540 66 A N 1.257 124.028 122.820 -0.082 0.000 2.258 66 A HA -0.006 4.314 4.320 -0.000 0.000 0.206 66 A C 1.387 178.873 177.584 -0.164 0.000 1.222 66 A CA 0.800 52.785 52.037 -0.088 0.000 0.822 66 A CB -0.361 18.613 19.000 -0.043 0.000 0.804 66 A HN 0.300 nan 8.150 nan 0.000 0.483 67 E N -2.063 117.995 120.200 -0.237 0.000 2.676 67 E HA 0.377 4.727 4.350 -0.000 0.000 0.222 67 E C 0.842 177.342 176.600 -0.166 0.000 0.968 67 E CA 0.541 56.782 56.400 -0.265 0.000 1.090 67 E CB 0.495 29.892 29.700 -0.506 0.000 1.066 67 E HN 0.349 nan 8.360 nan 0.000 0.496 68 L N 0.264 121.416 121.223 -0.118 0.000 2.766 68 L HA 0.465 4.805 4.340 -0.000 0.000 0.242 68 L C 1.510 178.345 176.870 -0.058 0.000 1.136 68 L CA 0.176 54.970 54.840 -0.075 0.000 0.933 68 L CB -0.322 41.702 42.059 -0.057 0.000 1.241 68 L HN 0.240 nan 8.230 nan 0.000 0.522 69 L N -1.401 119.785 121.223 -0.063 0.000 2.416 69 L HA 0.218 4.558 4.340 -0.000 0.000 0.216 69 L C 2.112 178.955 176.870 -0.045 0.000 1.098 69 L CA 0.685 55.498 54.840 -0.045 0.000 0.840 69 L CB 0.405 42.440 42.059 -0.039 0.000 0.981 69 L HN 0.403 nan 8.230 nan 0.000 0.462 70 K N -1.377 118.986 120.400 -0.061 0.000 2.478 70 K HA 0.119 4.439 4.320 -0.000 0.000 0.205 70 K C 0.916 177.482 176.600 -0.056 0.000 1.033 70 K CA 0.641 56.896 56.287 -0.053 0.000 1.091 70 K CB 0.285 32.751 32.500 -0.057 0.000 0.844 70 K HN 0.479 nan 8.250 nan 0.000 0.507 71 H N -0.134 118.901 119.070 -0.059 0.000 2.652 71 H HA 0.255 4.811 4.556 -0.000 0.000 0.274 71 H C 1.269 176.571 175.328 -0.042 0.000 1.021 71 H CA 0.337 56.355 56.048 -0.051 0.000 1.187 71 H CB 0.437 30.165 29.762 -0.056 0.000 1.505 71 H HN 0.121 nan 8.280 nan 0.000 0.530 72 L N -0.922 120.279 121.223 -0.037 0.000 2.766 72 L HA 0.493 4.833 4.340 -0.000 0.000 0.241 72 L C 2.633 179.493 176.870 -0.018 0.000 1.080 72 L CA 1.266 56.089 54.840 -0.027 0.000 0.909 72 L CB 0.114 42.157 42.059 -0.026 0.000 1.277 72 L HN 0.362 nan 8.230 nan 0.000 0.510 73 A N -0.579 122.230 122.820 -0.019 0.000 2.194 73 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 73 A C 2.039 179.622 177.584 -0.002 0.000 1.162 73 A CA 2.082 54.113 52.037 -0.010 0.000 0.674 73 A CB -0.333 18.659 19.000 -0.013 0.000 0.789 73 A HN 0.555 nan 8.150 nan 0.000 0.470 74 E N -1.010 119.185 120.200 -0.008 0.000 2.110 74 E HA 0.086 4.436 4.350 -0.000 0.000 0.193 74 E C 2.504 179.104 176.600 0.001 0.000 0.950 74 E CA 0.845 57.243 56.400 -0.003 0.000 0.840 74 E CB -0.133 29.555 29.700 -0.021 0.000 0.809 74 E HN 0.427 nan 8.360 nan 0.000 0.465 75 K N 1.166 121.553 120.400 -0.021 0.000 2.097 75 K HA -0.305 4.015 4.320 -0.000 0.000 0.214 75 K C 2.164 178.781 176.600 0.028 0.000 1.052 75 K CA 2.620 58.893 56.287 -0.022 0.000 0.932 75 K CB -1.939 30.547 32.500 -0.024 0.000 0.716 75 K HN 0.261 nan 8.250 nan 0.000 0.455 76 R N 1.109 121.624 120.500 0.025 0.000 2.309 76 R HA -0.047 4.293 4.340 -0.000 0.000 0.159 76 R C 1.753 178.091 176.300 0.063 0.000 0.734 76 R CA 1.443 57.566 56.100 0.037 0.000 1.244 76 R CB -1.495 28.816 30.300 0.019 0.000 0.574 76 R HN 0.710 nan 8.270 nan 0.000 0.582 77 E N 1.077 121.305 120.200 0.047 0.000 3.460 77 E HA -0.089 4.261 4.350 -0.000 0.000 0.298 77 E C 0.517 177.174 176.600 0.095 0.000 1.314 77 E CA 0.772 57.201 56.400 0.049 0.000 1.393 77 E CB -0.721 28.995 29.700 0.027 0.000 1.127 77 E HN 0.774 nan 8.360 nan 0.000 0.461 78 H N -1.147 117.920 119.070 -0.005 0.000 2.926 78 H HA 0.134 4.690 4.556 -0.000 0.000 0.249 78 H C 1.417 176.742 175.328 -0.004 0.000 0.963 78 H CA 0.238 56.283 56.048 -0.004 0.000 1.158 78 H CB 0.539 30.298 29.762 -0.005 0.000 1.445 78 H HN 0.100 nan 8.280 nan 0.000 0.452 79 E N 1.007 121.275 120.200 0.113 0.000 2.023 79 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 79 E C 2.274 178.855 176.600 -0.032 0.000 1.003 79 E CA 1.737 58.159 56.400 0.036 0.000 0.809 79 E CB -0.093 29.644 29.700 0.061 0.000 0.755 79 E HN 0.542 nan 8.360 nan 0.000 0.449 80 R N 1.650 122.143 120.500 -0.011 0.000 2.366 80 R HA -0.070 4.270 4.340 -0.000 0.000 0.201 80 R C 1.610 177.885 176.300 -0.042 0.000 1.057 80 R CA 1.447 57.535 56.100 -0.020 0.000 1.086 80 R CB -0.916 29.381 30.300 -0.004 0.000 0.914 80 R HN 0.221 nan 8.270 nan 0.000 0.476 81 E N -0.978 119.170 120.200 -0.086 0.000 2.378 81 E HA 0.067 4.417 4.350 -0.000 0.000 0.200 81 E C 2.258 178.753 176.600 -0.175 0.000 0.882 81 E CA 1.031 57.360 56.400 -0.118 0.000 1.061 81 E CB -0.428 29.203 29.700 -0.115 0.000 1.049 81 E HN 0.225 nan 8.360 nan 0.000 0.494 82 V N 2.821 122.553 119.914 -0.303 0.000 2.252 82 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 82 V C 2.956 178.972 176.094 -0.130 0.000 1.056 82 V CA 3.867 66.002 62.300 -0.275 0.000 1.022 82 V CB -1.407 30.224 31.823 -0.320 0.000 0.641 82 V HN 0.269 nan 8.190 nan 0.000 0.445 83 I N -1.286 119.228 120.570 -0.094 0.000 3.334 83 I HA -0.026 4.144 4.170 -0.000 0.000 0.282 83 I C 2.111 178.202 176.117 -0.043 0.000 1.313 83 I CA 1.965 63.233 61.300 -0.053 0.000 1.396 83 I CB -0.436 37.542 38.000 -0.036 0.000 1.054 83 I HN 0.642 nan 8.210 nan 0.000 0.495 84 Q N 0.722 120.489 119.800 -0.055 0.000 2.392 84 Q HA 0.084 4.424 4.340 -0.000 0.000 0.219 84 Q C 2.102 178.080 176.000 -0.036 0.000 0.895 84 Q CA 1.203 56.983 55.803 -0.039 0.000 0.929 84 Q CB 0.512 29.227 28.738 -0.039 0.000 1.077 84 Q HN 0.796 nan 8.270 nan 0.000 0.532 85 K N -0.588 119.782 120.400 -0.050 0.000 2.397 85 K HA 0.475 4.795 4.320 -0.000 0.000 0.202 85 K C 1.109 177.692 176.600 -0.029 0.000 1.022 85 K CA 0.686 56.950 56.287 -0.038 0.000 1.141 85 K CB 0.254 32.725 32.500 -0.049 0.000 0.857 85 K HN 0.233 nan 8.250 nan 0.000 0.514 86 A N -0.009 122.795 122.820 -0.027 0.000 2.026 86 A HA 0.438 4.758 4.320 -0.000 0.000 0.201 86 A C 2.509 180.090 177.584 -0.005 0.000 1.318 86 A CA 0.967 52.993 52.037 -0.018 0.000 0.857 86 A CB -0.242 18.744 19.000 -0.024 0.000 0.939 86 A HN 0.852 nan 8.150 nan 0.000 0.476 87 I N 0.020 120.586 120.570 -0.007 0.000 2.567 87 I HA 0.130 4.300 4.170 -0.000 0.000 0.257 87 I C 2.323 178.445 176.117 0.008 0.000 1.184 87 I CA 2.597 63.898 61.300 0.003 0.000 1.451 87 I CB -1.855 36.144 38.000 -0.002 0.000 1.089 87 I HN 0.622 nan 8.210 nan 0.000 0.441 88 E N 0.535 120.736 120.200 0.002 0.000 2.190 88 E HA 0.074 4.424 4.350 -0.000 0.000 0.191 88 E C 2.010 178.621 176.600 0.017 0.000 0.978 88 E CA 1.196 57.600 56.400 0.007 0.000 0.839 88 E CB -0.924 28.775 29.700 -0.002 0.000 0.787 88 E HN 1.038 nan 8.360 nan 0.000 0.473 89 E N 0.066 120.274 120.200 0.013 0.000 2.502 89 E HA 0.084 4.433 4.350 -0.000 0.000 0.194 89 E C 1.425 178.050 176.600 0.042 0.000 1.062 89 E CA 0.784 57.195 56.400 0.019 0.000 0.867 89 E CB -0.646 29.052 29.700 -0.003 0.000 0.888 89 E HN 0.681 nan 8.360 nan 0.000 0.510 90 N N -2.197 116.537 118.700 0.056 0.000 2.360 90 N HA -0.045 4.695 4.740 -0.000 0.000 0.211 90 N C 2.200 177.784 175.510 0.122 0.000 1.147 90 N CA 1.003 54.116 53.050 0.105 0.000 0.866 90 N CB 0.144 38.673 38.487 0.070 0.000 1.206 90 N HN 0.375 nan 8.380 nan 0.000 0.478 91 N N 1.006 119.748 118.700 0.069 0.000 2.018 91 N HA -0.236 4.503 4.740 -0.000 0.000 0.196 91 N C 1.379 176.925 175.510 0.061 0.000 1.043 91 N CA 2.041 55.121 53.050 0.050 0.000 0.856 91 N CB -2.080 36.423 38.487 0.028 0.000 1.042 91 N HN 0.500 nan 8.380 nan 0.000 0.423 92 N N -0.841 117.900 118.700 0.067 0.000 2.926 92 N HA 0.377 5.117 4.740 -0.000 0.000 0.284 92 N C 0.509 176.113 175.510 0.157 0.000 1.303 92 N CA 0.627 53.722 53.050 0.075 0.000 1.062 92 N CB -1.040 37.480 38.487 0.054 0.000 1.389 92 N HN 0.671 nan 8.380 nan 0.000 0.538 93 F N -1.486 118.461 119.950 -0.004 0.000 2.754 93 F HA 0.375 4.902 4.527 -0.000 0.000 0.316 93 F C 1.437 177.236 175.800 -0.003 0.000 0.959 93 F CA -0.261 57.737 58.000 -0.003 0.000 1.148 93 F CB 0.245 39.243 39.000 -0.003 0.000 0.951 93 F HN 0.124 nan 8.300 nan 0.000 0.625 94 I N 2.323 122.794 120.570 -0.166 0.000 2.286 94 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 94 I C 2.654 178.665 176.117 -0.177 0.000 1.115 94 I CA 2.080 63.242 61.300 -0.230 0.000 1.392 94 I CB -1.041 36.905 38.000 -0.090 0.000 1.065 94 I HN 0.203 nan 8.210 nan 0.000 0.418 95 K N 0.877 121.228 120.400 -0.082 0.000 1.980 95 K HA -0.253 4.067 4.320 -0.000 0.000 0.223 95 K C 1.739 178.299 176.600 -0.066 0.000 1.052 95 K CA 2.605 58.863 56.287 -0.048 0.000 0.974 95 K CB -1.414 31.087 32.500 0.000 0.000 0.734 95 K HN 0.599 nan 8.250 nan 0.000 0.447 96 M N -1.427 118.140 119.600 -0.054 0.000 2.244 96 M HA 0.434 4.914 4.480 -0.000 0.000 0.212 96 M C 2.278 178.516 176.300 -0.103 0.000 1.392 96 M CA 1.079 56.353 55.300 -0.042 0.000 1.123 96 M CB -0.385 32.229 32.600 0.023 0.000 0.865 96 M HN 0.176 nan 8.290 nan 0.000 0.524 97 A N 0.372 123.137 122.820 -0.091 0.000 2.310 97 A HA 0.102 4.422 4.320 -0.000 0.000 0.206 97 A C 1.831 179.289 177.584 -0.211 0.000 1.253 97 A CA 1.775 53.752 52.037 -0.100 0.000 0.768 97 A CB -1.728 17.280 19.000 0.013 0.000 0.755 97 A HN 0.713 nan 8.150 nan 0.000 0.505 98 K N -0.408 119.817 120.400 -0.293 0.000 2.387 98 K HA 0.305 4.625 4.320 -0.000 0.000 0.203 98 K C 1.088 177.592 176.600 -0.159 0.000 1.030 98 K CA 0.599 56.717 56.287 -0.281 0.000 1.099 98 K CB 0.091 32.343 32.500 -0.412 0.000 0.863 98 K HN 0.570 nan 8.250 nan 0.000 0.529 99 E N -0.670 119.457 120.200 -0.122 0.000 2.535 99 E HA 0.033 4.383 4.350 -0.000 0.000 0.216 99 E C 2.193 178.760 176.600 -0.055 0.000 0.845 99 E CA 0.920 57.275 56.400 -0.076 0.000 1.306 99 E CB 0.549 30.210 29.700 -0.064 0.000 1.291 99 E HN 0.298 nan 8.360 nan 0.000 0.635 100 K N 1.750 122.117 120.400 -0.055 0.000 2.144 100 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 100 K C 2.063 178.646 176.600 -0.030 0.000 1.047 100 K CA 1.659 57.926 56.287 -0.033 0.000 0.927 100 K CB -1.588 30.897 32.500 -0.025 0.000 0.716 100 K HN 0.260 nan 8.250 nan 0.000 0.454 101 L N -0.347 120.851 121.223 -0.041 0.000 1.997 101 L HA -0.309 4.031 4.340 -0.000 0.000 0.227 101 L C 2.764 179.619 176.870 -0.025 0.000 1.087 101 L CA 2.956 57.776 54.840 -0.034 0.000 0.797 101 L CB -0.564 41.467 42.059 -0.046 0.000 0.902 101 L HN 0.454 nan 8.230 nan 0.000 0.441 102 A N -1.521 121.282 122.820 -0.029 0.000 1.930 102 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 102 A C 2.079 179.653 177.584 -0.016 0.000 1.175 102 A CA 1.813 53.837 52.037 -0.022 0.000 0.627 102 A CB -0.956 18.029 19.000 -0.024 0.000 0.815 102 A HN 0.661 nan 8.150 nan 0.000 0.443 103 Q N -0.171 119.620 119.800 -0.016 0.000 2.286 103 Q HA 0.453 4.793 4.340 -0.000 0.000 0.281 103 Q C 1.101 177.096 176.000 -0.008 0.000 0.897 103 Q CA 0.586 56.383 55.803 -0.011 0.000 1.023 103 Q CB -0.636 28.095 28.738 -0.011 0.000 1.151 103 Q HN 0.856 nan 8.270 nan 0.000 0.445 104 K N -1.226 119.170 120.400 -0.008 0.000 2.424 104 K HA 0.265 4.585 4.320 -0.000 0.000 0.200 104 K C 1.687 178.286 176.600 -0.001 0.000 1.279 104 K CA 0.195 56.481 56.287 -0.003 0.000 0.918 104 K CB 0.321 32.820 32.500 -0.003 0.000 1.287 104 K HN 0.313 nan 8.250 nan 0.000 0.502 105 M N 1.441 121.038 119.600 -0.004 0.000 2.686 105 M HA -0.053 4.427 4.480 -0.000 0.000 0.246 105 M C 1.225 177.524 176.300 -0.002 0.000 1.096 105 M CA 1.170 56.469 55.300 -0.002 0.000 1.076 105 M CB 0.235 32.832 32.600 -0.006 0.000 1.504 105 M HN 0.273 nan 8.290 nan 0.000 0.524 106 E N -0.473 119.726 120.200 -0.003 0.000 2.132 106 E HA 0.021 4.371 4.350 -0.000 0.000 0.193 106 E C 1.088 177.688 176.600 0.000 0.000 0.951 106 E CA 0.741 57.140 56.400 -0.002 0.000 0.843 106 E CB -0.045 29.652 29.700 -0.005 0.000 0.807 106 E HN 0.091 nan 8.360 nan 0.000 0.467 107 S N 1.097 116.798 115.700 0.001 0.000 3.237 107 S HA -0.001 4.469 4.470 -0.000 0.000 0.255 107 S C 0.593 175.200 174.600 0.011 0.000 1.127 107 S CA 0.538 58.741 58.200 0.005 0.000 1.254 107 S CB -1.037 62.166 63.200 0.004 0.000 1.022 107 S HN 0.358 nan 8.310 nan 0.000 0.477 108 N N 0.620 119.326 118.700 0.011 0.000 3.166 108 N HA 0.050 4.790 4.740 -0.000 0.000 0.242 108 N C 1.800 177.320 175.510 0.017 0.000 1.017 108 N CA -0.177 52.883 53.050 0.017 0.000 1.113 108 N CB -0.258 38.236 38.487 0.013 0.000 1.629 108 N HN 0.151 nan 8.380 nan 0.000 0.601 109 K N 1.663 122.069 120.400 0.010 0.000 2.107 109 K HA -0.251 4.069 4.320 -0.000 0.000 0.211 109 K C 1.850 178.452 176.600 0.004 0.000 1.049 109 K CA 2.390 58.681 56.287 0.007 0.000 0.927 109 K CB -0.580 31.922 32.500 0.002 0.000 0.714 109 K HN 0.405 nan 8.250 nan 0.000 0.452 110 E N 1.831 122.031 120.200 -0.000 0.000 2.005 110 E HA -0.215 4.134 4.350 -0.000 0.000 0.198 110 E C 1.832 178.425 176.600 -0.011 0.000 1.010 110 E CA 1.773 58.167 56.400 -0.009 0.000 0.825 110 E CB -1.096 28.599 29.700 -0.009 0.000 0.769 110 E HN 0.626 nan 8.360 nan 0.000 0.456 111 N N 0.028 118.733 118.700 0.007 0.000 2.272 111 N HA -0.199 4.541 4.740 -0.000 0.000 0.185 111 N C 2.189 177.743 175.510 0.074 0.000 1.014 111 N CA 1.682 54.750 53.050 0.029 0.000 0.870 111 N CB -0.063 38.465 38.487 0.069 0.000 0.975 111 N HN 0.550 nan 8.380 nan 0.000 0.433 112 R N 1.267 121.805 120.500 0.064 0.000 2.055 112 R HA 0.082 4.422 4.340 -0.000 0.000 0.221 112 R C 1.669 177.997 176.300 0.047 0.000 1.154 112 R CA 0.955 57.107 56.100 0.085 0.000 0.975 112 R CB -0.622 29.714 30.300 0.060 0.000 0.869 112 R HN -0.114 nan 8.270 nan 0.000 0.437 113 E N 0.315 120.524 120.200 0.016 0.000 2.455 113 E HA -0.078 4.272 4.350 -0.000 0.000 0.202 113 E C 1.452 178.043 176.600 -0.016 0.000 1.045 113 E CA 1.116 57.518 56.400 0.004 0.000 0.872 113 E CB 0.049 29.748 29.700 -0.002 0.000 0.792 113 E HN 0.560 nan 8.360 nan 0.000 0.542 114 A N -0.075 122.716 122.820 -0.047 0.000 1.850 114 A HA -0.119 4.201 4.320 -0.000 0.000 0.212 114 A C 1.688 179.205 177.584 -0.113 0.000 1.208 114 A CA 1.002 52.969 52.037 -0.117 0.000 0.609 114 A CB -0.417 18.455 19.000 -0.214 0.000 0.860 114 A HN 0.283 nan 8.150 nan 0.000 0.448 115 H N -0.780 118.290 119.070 0.001 0.000 2.524 115 H HA 0.055 4.611 4.556 -0.000 0.000 0.282 115 H C 2.157 177.486 175.328 0.001 0.000 1.016 115 H CA 1.424 57.473 56.048 0.001 0.000 1.270 115 H CB -0.353 29.410 29.762 0.001 0.000 1.394 115 H HN 0.417 nan 8.280 nan 0.000 0.568 116 L N 0.144 121.427 121.223 0.100 0.000 2.208 116 L HA 0.469 4.809 4.340 -0.000 0.000 0.196 116 L C 2.544 179.435 176.870 0.035 0.000 1.130 116 L CA 1.207 56.083 54.840 0.059 0.000 0.791 116 L CB -1.554 40.531 42.059 0.044 0.000 0.969 116 L HN 0.343 nan 8.230 nan 0.000 0.468 117 A N -0.565 122.267 122.820 0.020 0.000 2.276 117 A HA 0.414 4.734 4.320 -0.000 0.000 0.205 117 A C 2.015 179.603 177.584 0.006 0.000 1.234 117 A CA 1.345 53.388 52.037 0.010 0.000 0.797 117 A CB -0.895 18.107 19.000 0.003 0.000 0.769 117 A HN 1.536 nan 8.150 nan 0.000 0.491 118 A N -1.660 121.167 122.820 0.012 0.000 2.382 118 A HA 0.344 4.664 4.320 -0.000 0.000 0.228 118 A C 1.635 179.237 177.584 0.030 0.000 1.217 118 A CA 0.517 52.561 52.037 0.012 0.000 0.923 118 A CB -0.164 18.833 19.000 -0.006 0.000 0.979 118 A HN 0.469 nan 8.150 nan 0.000 0.515 119 M N -0.628 118.996 119.600 0.039 0.000 2.541 119 M HA 0.265 4.745 4.480 -0.000 0.000 0.252 119 M C 1.180 177.495 176.300 0.025 0.000 1.125 119 M CA 0.832 56.154 55.300 0.036 0.000 1.091 119 M CB -0.050 32.574 32.600 0.041 0.000 1.420 119 M HN 0.455 nan 8.290 nan 0.000 0.486 120 L N 0.776 122.012 121.223 0.021 0.000 2.354 120 L HA 0.047 4.387 4.340 -0.000 0.000 0.212 120 L C 2.310 179.188 176.870 0.014 0.000 1.091 120 L CA 1.200 56.049 54.840 0.016 0.000 0.828 120 L CB -0.100 41.966 42.059 0.013 0.000 0.973 120 L HN 0.373 nan 8.230 nan 0.000 0.461 121 E N -0.211 119.997 120.200 0.013 0.000 2.489 121 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 121 E C 1.937 178.545 176.600 0.014 0.000 1.057 121 E CA 0.272 56.679 56.400 0.011 0.000 0.866 121 E CB -0.080 29.624 29.700 0.006 0.000 0.916 121 E HN 0.467 nan 8.360 nan 0.000 0.500 122 R N -1.589 118.922 120.500 0.018 0.000 2.164 122 R HA 0.317 4.656 4.340 -0.000 0.000 0.198 122 R C 2.251 178.565 176.300 0.023 0.000 1.028 122 R CA 0.800 56.913 56.100 0.021 0.000 1.083 122 R CB 0.164 30.478 30.300 0.023 0.000 1.026 122 R HN 0.413 nan 8.270 nan 0.000 0.514 123 L N 1.625 122.861 121.223 0.021 0.000 3.062 123 L HA 0.099 4.438 4.340 -0.000 0.000 0.264 123 L C 1.073 177.953 176.870 0.017 0.000 1.242 123 L CA 1.353 56.203 54.840 0.018 0.000 1.072 123 L CB -1.149 40.919 42.059 0.015 0.000 1.420 123 L HN 0.389 nan 8.230 nan 0.000 0.412 124 Q N -2.300 117.512 119.800 0.020 0.000 1.907 124 Q HA 0.072 4.412 4.340 -0.000 0.000 0.195 124 Q C 0.941 176.957 176.000 0.026 0.000 0.742 124 Q CA 0.102 55.917 55.803 0.019 0.000 0.877 124 Q CB 0.788 29.535 28.738 0.015 0.000 1.216 124 Q HN 0.684 nan 8.270 nan 0.000 0.417 125 E N 0.373 120.593 120.200 0.033 0.000 2.481 125 E HA 0.038 4.388 4.350 -0.000 0.000 0.198 125 E C 0.359 177.006 176.600 0.078 0.000 1.027 125 E CA 0.268 56.697 56.400 0.048 0.000 0.900 125 E CB 0.645 30.368 29.700 0.038 0.000 0.993 125 E HN 0.057 nan 8.360 nan 0.000 0.482 126 K N 1.325 121.758 120.400 0.056 0.000 2.627 126 K HA -0.008 4.312 4.320 -0.000 0.000 0.212 126 K C 0.234 176.847 176.600 0.022 0.000 1.041 126 K CA 0.308 56.620 56.287 0.041 0.000 1.205 126 K CB 0.273 32.785 32.500 0.019 0.000 0.936 126 K HN -0.110 nan 8.250 nan 0.000 0.489 127 D N -0.520 119.901 120.400 0.035 0.000 3.194 127 D HA 0.009 4.649 4.640 -0.000 0.000 0.290 127 D C 1.989 178.311 176.300 0.036 0.000 1.280 127 D CA 0.930 54.945 54.000 0.024 0.000 1.058 127 D CB -0.359 40.453 40.800 0.020 0.000 1.241 127 D HN 0.150 nan 8.370 nan 0.000 0.421 128 K N 0.996 121.426 120.400 0.050 0.000 2.032 128 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 128 K C 2.020 178.685 176.600 0.108 0.000 1.048 128 K CA 1.945 58.268 56.287 0.060 0.000 0.927 128 K CB -1.517 31.011 32.500 0.046 0.000 0.712 128 K HN 0.235 nan 8.250 nan 0.000 0.441 129 H N -0.161 118.910 119.070 0.001 0.000 2.524 129 H HA 0.350 4.906 4.556 -0.000 0.000 0.282 129 H C 1.811 177.139 175.328 0.001 0.000 1.016 129 H CA 1.021 57.070 56.048 0.001 0.000 1.270 129 H CB -0.093 29.670 29.762 0.001 0.000 1.394 129 H HN 0.435 nan 8.280 nan 0.000 0.568 130 A N -0.698 122.115 122.820 -0.011 0.000 2.252 130 A HA 0.332 4.652 4.320 -0.000 0.000 0.213 130 A C 2.074 179.640 177.584 -0.030 0.000 1.188 130 A CA 0.869 52.856 52.037 -0.085 0.000 0.863 130 A CB -0.150 18.806 19.000 -0.073 0.000 0.893 130 A HN 0.545 nan 8.150 nan 0.000 0.495 131 E N -1.029 119.176 120.200 0.008 0.000 2.228 131 E HA 0.228 4.578 4.350 -0.000 0.000 0.197 131 E C 1.691 178.303 176.600 0.021 0.000 0.909 131 E CA 1.057 57.464 56.400 0.010 0.000 0.911 131 E CB -0.779 28.928 29.700 0.012 0.000 0.887 131 E HN 0.698 nan 8.360 nan 0.000 0.481 132 E N 0.117 120.341 120.200 0.039 0.000 2.482 132 E HA 0.278 4.628 4.350 -0.000 0.000 0.196 132 E C 1.468 178.101 176.600 0.055 0.000 1.047 132 E CA 1.072 57.497 56.400 0.042 0.000 0.869 132 E CB 0.088 29.812 29.700 0.041 0.000 0.836 132 E HN 0.459 nan 8.360 nan 0.000 0.520 133 V N 0.385 120.341 119.914 0.070 0.000 2.988 133 V HA 0.226 4.346 4.120 -0.000 0.000 0.356 133 V C 1.617 177.720 176.094 0.015 0.000 1.380 133 V CA 0.313 62.654 62.300 0.067 0.000 1.184 133 V CB 0.258 32.178 31.823 0.160 0.000 1.204 133 V HN 0.583 nan 8.190 nan 0.000 0.530 134 R N 1.263 121.766 120.500 0.004 0.000 2.276 134 R HA 0.168 4.508 4.340 -0.000 0.000 0.195 134 R C 1.290 177.590 176.300 0.000 0.000 0.908 134 R CA 0.982 57.077 56.100 -0.008 0.000 1.083 134 R CB 0.036 30.327 30.300 -0.016 0.000 1.182 134 R HN 0.318 nan 8.270 nan 0.000 0.608 135 K N 2.342 122.746 120.400 0.006 0.000 3.414 135 K HA 0.040 4.359 4.320 -0.000 0.000 0.297 135 K C 0.489 177.096 176.600 0.011 0.000 0.885 135 K CA 0.564 56.856 56.287 0.008 0.000 1.051 135 K CB -1.552 30.954 32.500 0.010 0.000 1.158 135 K HN 0.492 nan 8.250 nan 0.000 0.365 136 N N -0.320 118.385 118.700 0.009 0.000 2.397 136 N HA -0.056 4.684 4.740 -0.000 0.000 0.190 136 N C 1.995 177.509 175.510 0.006 0.000 1.099 136 N CA 0.630 53.686 53.050 0.011 0.000 0.876 136 N CB 0.515 39.010 38.487 0.014 0.000 1.143 136 N HN 0.523 nan 8.380 nan 0.000 0.468 137 K N 1.588 121.990 120.400 0.003 0.000 2.589 137 K HA -0.093 4.227 4.320 -0.000 0.000 0.195 137 K C 1.544 178.145 176.600 0.003 0.000 1.040 137 K CA 1.600 57.888 56.287 0.002 0.000 0.950 137 K CB -1.714 30.785 32.500 -0.001 0.000 0.781 137 K HN 0.534 nan 8.250 nan 0.000 0.486 138 E N -0.169 120.034 120.200 0.004 0.000 2.338 138 E HA 0.221 4.570 4.350 -0.000 0.000 0.197 138 E C 2.393 178.995 176.600 0.004 0.000 1.007 138 E CA 1.321 57.723 56.400 0.004 0.000 0.849 138 E CB -1.255 28.448 29.700 0.005 0.000 0.774 138 E HN 0.873 nan 8.360 nan 0.000 0.506 139 L N -0.420 120.806 121.223 0.004 0.000 1.910 139 L HA 0.441 4.781 4.340 -0.000 0.000 0.221 139 L C 2.431 179.303 176.870 0.003 0.000 1.084 139 L CA 3.387 58.230 54.840 0.004 0.000 0.779 139 L CB -2.152 39.910 42.059 0.005 0.000 0.888 139 L HN 1.511 nan 8.230 nan 0.000 0.432 140 K N -1.001 119.400 120.400 0.002 0.000 6.744 140 K HA 0.430 4.750 4.320 -0.000 0.000 0.720 140 K C 0.912 177.513 176.600 0.001 0.000 2.325 140 K CA 1.538 57.826 56.287 0.001 0.000 1.691 140 K CB -2.713 29.787 32.500 0.001 0.000 1.863 140 K HN 2.726 nan 8.250 nan 0.000 0.302 141 E N 0.000 120.201 120.200 0.001 0.000 2.725 141 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 141 E CA 0.000 56.401 56.400 0.001 0.000 0.976 141 E CB 0.000 29.700 29.700 0.001 0.000 0.812 141 E HN 0.000 nan 8.360 nan 0.000 0.440