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 3jte_1_A DATA FIRST_RESID 3 DATA SEQUENCE LAKILVIDDE STILQNIKFL LEIDGNEVLT ASSSTEGLRI FTENCNSIDV DATA SEQUENCE VITDMKMPKL SGMDILREIK KITPHMAVII LTGHGDLDNA ILAMKEGAFE DATA SEQUENCE YLRKPVTAQD LSIAINNAIN RKKLLM 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.860 176.870 -0.016 0.000 1.165 3 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 3 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 4 A N 1.177 123.986 122.820 -0.018 0.000 2.445 4 A HA 0.437 4.758 4.320 0.001 0.000 0.242 4 A C -0.382 177.194 177.584 -0.013 0.000 1.075 4 A CA 0.203 52.229 52.037 -0.019 0.000 0.777 4 A CB 0.481 19.467 19.000 -0.024 0.000 1.013 4 A HN 0.612 nan 8.150 nan 0.000 0.493 5 K N 2.272 122.667 120.400 -0.009 0.000 2.307 5 K HA 0.538 4.858 4.320 0.001 0.000 0.263 5 K C -1.186 175.421 176.600 0.010 0.000 0.973 5 K CA -0.490 55.797 56.287 -0.000 0.000 0.846 5 K CB 0.629 33.129 32.500 -0.001 0.000 1.100 5 K HN 0.553 nan 8.250 nan 0.000 0.438 6 I N 5.130 125.708 120.570 0.014 0.000 2.474 6 I HA 0.298 4.468 4.170 0.001 0.000 0.294 6 I C -0.784 175.357 176.117 0.040 0.000 1.005 6 I CA -1.154 60.160 61.300 0.024 0.000 1.113 6 I CB 1.182 39.190 38.000 0.013 0.000 1.289 6 I HN 0.579 nan 8.210 nan 0.000 0.436 7 L N 7.807 129.067 121.223 0.061 0.000 2.272 7 L HA 0.582 4.922 4.340 0.001 0.000 0.289 7 L C -0.734 176.167 176.870 0.051 0.000 1.032 7 L CA -0.237 54.646 54.840 0.072 0.000 0.810 7 L CB 1.430 43.566 42.059 0.128 0.000 1.205 7 L HN 0.312 nan 8.230 nan 0.000 0.422 8 V N 6.771 126.711 119.914 0.043 0.000 2.459 8 V HA 0.506 4.627 4.120 0.001 0.000 0.295 8 V C 0.006 176.119 176.094 0.032 0.000 1.029 8 V CA -0.447 61.874 62.300 0.035 0.000 0.874 8 V CB 1.598 33.442 31.823 0.035 0.000 0.985 8 V HN 0.620 nan 8.190 nan 0.000 0.438 9 I N 4.357 124.942 120.570 0.025 0.000 2.382 9 I HA 0.583 4.753 4.170 0.001 0.000 0.286 9 I C -0.878 175.250 176.117 0.019 0.000 1.002 9 I CA -0.049 61.263 61.300 0.020 0.000 1.135 9 I CB 1.611 39.617 38.000 0.010 0.000 1.288 9 I HN 0.597 nan 8.210 nan 0.000 0.448 10 D N 5.232 125.644 120.400 0.020 0.000 2.886 10 D HA 0.054 4.695 4.640 0.001 0.000 0.216 10 D C -0.485 175.825 176.300 0.017 0.000 1.256 10 D CA -0.323 53.688 54.000 0.019 0.000 0.844 10 D CB 2.299 43.113 40.800 0.023 0.000 1.669 10 D HN 0.632 nan 8.370 nan 0.000 0.513 11 D N 1.529 121.938 120.400 0.014 0.000 2.349 11 D HA -0.021 4.619 4.640 0.001 0.000 0.224 11 D C -0.208 176.100 176.300 0.013 0.000 1.029 11 D CA 0.317 54.324 54.000 0.013 0.000 0.879 11 D CB 0.176 40.982 40.800 0.010 0.000 0.906 11 D HN 0.318 nan 8.370 nan 0.000 0.528 12 E N 0.368 120.577 120.200 0.015 0.000 2.063 12 E HA 0.233 4.584 4.350 0.001 0.000 0.265 12 E C 0.412 177.022 176.600 0.016 0.000 0.919 12 E CA -0.341 56.067 56.400 0.014 0.000 0.756 12 E CB 1.417 31.126 29.700 0.015 0.000 1.120 12 E HN -0.071 nan 8.360 nan 0.000 0.414 13 S N 1.547 117.255 115.700 0.014 0.000 2.381 13 S HA -0.278 4.192 4.470 0.001 0.000 0.230 13 S C 2.189 176.798 174.600 0.015 0.000 1.052 13 S CA 2.287 60.495 58.200 0.014 0.000 1.068 13 S CB -0.376 62.830 63.200 0.010 0.000 0.918 13 S HN 0.785 nan 8.310 nan 0.000 0.448 14 T N 0.864 115.425 114.554 0.011 0.000 2.788 14 T HA -0.002 4.349 4.350 0.001 0.000 0.268 14 T C 1.704 176.414 174.700 0.017 0.000 1.044 14 T CA 0.951 63.056 62.100 0.008 0.000 1.139 14 T CB -0.447 68.422 68.868 0.002 0.000 0.867 14 T HN 0.220 nan 8.240 nan 0.000 0.454 15 I N 0.905 121.488 120.570 0.021 0.000 2.202 15 I HA 0.014 4.185 4.170 0.001 0.000 0.242 15 I C 2.457 178.596 176.117 0.038 0.000 1.091 15 I CA 0.742 62.059 61.300 0.029 0.000 1.368 15 I CB -1.370 36.646 38.000 0.027 0.000 1.058 15 I HN 0.264 nan 8.210 nan 0.000 0.410 16 L N 0.866 122.109 121.223 0.034 0.000 2.042 16 L HA -0.224 4.117 4.340 0.001 0.000 0.210 16 L C 2.605 179.505 176.870 0.050 0.000 1.076 16 L CA 1.853 56.717 54.840 0.039 0.000 0.749 16 L CB -0.737 41.341 42.059 0.032 0.000 0.893 16 L HN 0.239 nan 8.230 nan 0.000 0.432 17 Q N -0.502 119.325 119.800 0.045 0.000 2.046 17 Q HA -0.148 4.192 4.340 0.001 0.000 0.200 17 Q C 2.091 178.145 176.000 0.090 0.000 0.975 17 Q CA 1.513 57.349 55.803 0.055 0.000 0.836 17 Q CB -0.736 28.018 28.738 0.026 0.000 0.896 17 Q HN 0.581 nan 8.270 nan 0.000 0.428 18 N N 0.714 119.459 118.700 0.075 0.000 2.084 18 N HA -0.089 4.651 4.740 0.001 0.000 0.190 18 N C 2.024 177.631 175.510 0.161 0.000 1.030 18 N CA 0.957 54.075 53.050 0.113 0.000 0.849 18 N CB -0.308 38.221 38.487 0.071 0.000 1.012 18 N HN 0.270 nan 8.380 nan 0.000 0.423 19 I N 1.188 121.820 120.570 0.104 0.000 2.226 19 I HA -0.241 3.929 4.170 0.001 0.000 0.245 19 I C 2.465 178.633 176.117 0.084 0.000 1.100 19 I CA 0.988 62.339 61.300 0.085 0.000 1.374 19 I CB -0.191 37.844 38.000 0.059 0.000 1.057 19 I HN 0.152 nan 8.210 nan 0.000 0.413 20 K N 1.050 121.506 120.400 0.094 0.000 2.032 20 K HA -0.258 4.062 4.320 0.001 0.000 0.209 20 K C 2.271 178.931 176.600 0.100 0.000 1.048 20 K CA 1.746 58.082 56.287 0.082 0.000 0.927 20 K CB -0.293 32.257 32.500 0.084 0.000 0.712 20 K HN 0.147 nan 8.250 nan 0.000 0.441 21 F N 1.781 121.737 119.950 0.010 0.000 2.095 21 F HA -0.219 4.308 4.527 0.000 0.000 0.298 21 F C 1.908 177.713 175.800 0.009 0.000 1.104 21 F CA 1.579 59.584 58.000 0.009 0.000 1.232 21 F CB -0.479 38.526 39.000 0.008 0.000 0.987 21 F HN 0.072 nan 8.300 nan 0.000 0.475 22 L N -0.094 121.091 121.223 -0.062 0.000 2.046 22 L HA -0.214 4.126 4.340 0.001 0.000 0.208 22 L C 2.254 179.027 176.870 -0.162 0.000 1.077 22 L CA 1.554 56.300 54.840 -0.157 0.000 0.747 22 L CB -0.474 41.598 42.059 0.020 0.000 0.896 22 L HN 0.264 nan 8.230 nan 0.000 0.432 23 L N -0.577 120.599 121.223 -0.080 0.000 2.141 23 L HA -0.175 4.165 4.340 0.001 0.000 0.209 23 L C 2.477 179.294 176.870 -0.089 0.000 1.094 23 L CA 1.174 55.977 54.840 -0.062 0.000 0.763 23 L CB -0.547 41.501 42.059 -0.019 0.000 0.908 23 L HN 0.357 nan 8.230 nan 0.000 0.437 24 E N 0.141 120.271 120.200 -0.117 0.000 2.107 24 E HA -0.171 4.180 4.350 0.001 0.000 0.191 24 E C 2.226 178.729 176.600 -0.163 0.000 0.982 24 E CA 0.783 57.116 56.400 -0.111 0.000 0.809 24 E CB 0.106 29.756 29.700 -0.083 0.000 0.756 24 E HN 0.338 nan 8.360 nan 0.000 0.459 25 I N 1.634 122.030 120.570 -0.289 0.000 2.361 25 I HA -0.213 3.957 4.170 0.001 0.000 0.251 25 I C 1.936 177.954 176.117 -0.164 0.000 1.133 25 I CA 1.390 62.518 61.300 -0.287 0.000 1.413 25 I CB -0.868 36.854 38.000 -0.464 0.000 1.073 25 I HN 0.070 nan 8.210 nan 0.000 0.424 26 D N 0.444 120.762 120.400 -0.138 0.000 2.363 26 D HA 0.054 4.695 4.640 0.001 0.000 0.226 26 D C 1.369 177.632 176.300 -0.062 0.000 1.020 26 D CA 0.955 54.905 54.000 -0.083 0.000 0.892 26 D CB 0.032 40.794 40.800 -0.065 0.000 0.900 26 D HN 0.429 nan 8.370 nan 0.000 0.531 27 G N 0.119 108.879 108.800 -0.066 0.000 2.130 27 G HA2 -0.220 3.740 3.960 0.001 0.000 0.216 27 G HA3 -0.220 3.740 3.960 0.001 0.000 0.216 27 G C -0.221 174.657 174.900 -0.037 0.000 0.999 27 G CA -0.281 44.791 45.100 -0.047 0.000 0.686 27 G HN 0.332 nan 8.290 nan 0.000 0.515 28 N N 0.198 118.875 118.700 -0.039 0.000 2.384 28 N HA 0.427 5.167 4.740 0.001 0.000 0.301 28 N C -0.607 174.891 175.510 -0.021 0.000 1.133 28 N CA -0.602 52.431 53.050 -0.027 0.000 0.853 28 N CB 1.830 40.303 38.487 -0.023 0.000 1.241 28 N HN 0.453 nan 8.380 nan 0.000 0.502 29 E N 1.144 121.336 120.200 -0.013 0.000 2.227 29 E HA 0.353 4.703 4.350 0.001 0.000 0.282 29 E C -1.230 175.370 176.600 0.001 0.000 1.015 29 E CA -0.549 55.847 56.400 -0.006 0.000 0.823 29 E CB 0.961 30.658 29.700 -0.005 0.000 1.081 29 E HN 0.173 nan 8.360 nan 0.000 0.396 30 V N 5.911 125.830 119.914 0.007 0.000 2.540 30 V HA 0.383 4.504 4.120 0.001 0.000 0.302 30 V C -0.180 175.928 176.094 0.023 0.000 1.035 30 V CA -0.787 61.522 62.300 0.016 0.000 0.873 30 V CB 1.508 33.343 31.823 0.019 0.000 0.992 30 V HN 0.657 nan 8.190 nan 0.000 0.428 31 L N 4.197 125.437 121.223 0.029 0.000 2.334 31 L HA 0.819 5.159 4.340 0.001 0.000 0.276 31 L C 0.196 177.089 176.870 0.038 0.000 1.014 31 L CA -0.337 54.523 54.840 0.033 0.000 0.815 31 L CB 2.367 44.448 42.059 0.037 0.000 1.268 31 L HN 0.838 nan 8.230 nan 0.000 0.428 32 T N -0.523 114.052 114.554 0.036 0.000 2.907 32 T HA 0.870 5.221 4.350 0.001 0.000 0.292 32 T C -0.733 173.988 174.700 0.035 0.000 1.043 32 T CA -0.818 61.304 62.100 0.036 0.000 1.003 32 T CB 2.337 71.226 68.868 0.035 0.000 1.084 32 T HN 0.732 nan 8.240 nan 0.000 0.483 33 A N 1.121 123.962 122.820 0.034 0.000 2.427 33 A HA 0.672 4.992 4.320 0.001 0.000 0.298 33 A C 0.611 178.210 177.584 0.025 0.000 1.036 33 A CA -0.483 51.573 52.037 0.031 0.000 0.701 33 A CB 1.401 20.423 19.000 0.037 0.000 1.250 33 A HN 1.298 nan 8.150 nan 0.000 0.412 34 S N 0.435 116.148 115.700 0.022 0.000 2.556 34 S HA 0.366 4.837 4.470 0.001 0.000 0.216 34 S C 0.555 175.164 174.600 0.015 0.000 0.970 34 S CA 0.489 58.700 58.200 0.018 0.000 0.912 34 S CB -0.542 62.668 63.200 0.016 0.000 0.790 34 S HN 1.885 nan 8.310 nan 0.000 0.504 35 S N -0.545 115.164 115.700 0.016 0.000 2.556 35 S HA 0.570 5.040 4.470 0.001 0.000 0.271 35 S C 0.456 175.064 174.600 0.014 0.000 1.135 35 S CA -0.403 57.805 58.200 0.013 0.000 0.858 35 S CB 1.325 64.532 63.200 0.013 0.000 1.114 35 S HN -0.027 nan 8.310 nan 0.000 0.468 36 S N 1.291 116.997 115.700 0.009 0.000 2.382 36 S HA -0.106 4.365 4.470 0.001 0.000 0.228 36 S C 2.103 176.710 174.600 0.013 0.000 1.027 36 S CA 1.983 60.186 58.200 0.006 0.000 0.991 36 S CB -0.887 62.312 63.200 -0.001 0.000 0.823 36 S HN 1.000 nan 8.310 nan 0.000 0.469 37 T N 0.833 115.396 114.554 0.015 0.000 2.812 37 T HA -0.060 4.291 4.350 0.001 0.000 0.264 37 T C 1.710 176.427 174.700 0.029 0.000 1.042 37 T CA 1.314 63.427 62.100 0.020 0.000 1.140 37 T CB -0.444 68.434 68.868 0.016 0.000 0.870 37 T HN 0.530 nan 8.240 nan 0.000 0.445 38 E N 1.642 121.858 120.200 0.027 0.000 2.077 38 E HA -0.072 4.278 4.350 0.001 0.000 0.193 38 E C 2.460 179.088 176.600 0.046 0.000 0.989 38 E CA 1.233 57.652 56.400 0.032 0.000 0.800 38 E CB -0.846 28.870 29.700 0.026 0.000 0.746 38 E HN 0.610 nan 8.360 nan 0.000 0.452 39 G N 1.403 110.229 108.800 0.043 0.000 2.459 39 G HA2 -0.255 3.705 3.960 0.001 0.000 0.217 39 G HA3 -0.255 3.705 3.960 0.001 0.000 0.217 39 G C 1.589 176.547 174.900 0.096 0.000 1.183 39 G CA 0.863 45.998 45.100 0.058 0.000 0.776 39 G HN 0.240 nan 8.290 nan 0.000 0.552 40 L N -0.198 121.070 121.223 0.075 0.000 2.201 40 L HA 0.017 4.358 4.340 0.001 0.000 0.212 40 L C 2.900 179.860 176.870 0.149 0.000 1.105 40 L CA 0.893 55.802 54.840 0.116 0.000 0.775 40 L CB -0.300 41.797 42.059 0.062 0.000 0.913 40 L HN 0.216 nan 8.230 nan 0.000 0.440 41 R N 0.908 121.464 120.500 0.094 0.000 2.062 41 R HA -0.123 4.217 4.340 0.001 0.000 0.231 41 R C 2.342 178.683 176.300 0.068 0.000 1.136 41 R CA 1.423 57.564 56.100 0.069 0.000 0.948 41 R CB -0.187 30.139 30.300 0.043 0.000 0.845 41 R HN 0.208 nan 8.270 nan 0.000 0.430 42 I N 0.433 121.048 120.570 0.075 0.000 2.264 42 I HA -0.290 3.880 4.170 0.001 0.000 0.248 42 I C 2.181 178.340 176.117 0.069 0.000 1.111 42 I CA 1.197 62.533 61.300 0.060 0.000 1.382 42 I CB -0.330 37.709 38.000 0.066 0.000 1.060 42 I HN 0.225 nan 8.210 nan 0.000 0.418 43 F N 1.756 121.706 119.950 0.001 0.000 2.102 43 F HA -0.241 4.286 4.527 0.000 0.000 0.298 43 F C 2.581 178.380 175.800 -0.001 0.000 1.105 43 F CA 2.083 60.083 58.000 -0.000 0.000 1.239 43 F CB -0.662 38.339 39.000 0.001 0.000 0.991 43 F HN -0.067 nan 8.300 nan 0.000 0.474 44 T N 0.258 114.814 114.554 0.002 0.000 2.720 44 T HA -0.225 4.125 4.350 0.001 0.000 0.268 44 T C 1.605 176.214 174.700 -0.152 0.000 1.037 44 T CA 1.910 63.961 62.100 -0.082 0.000 1.144 44 T CB -0.411 68.478 68.868 0.036 0.000 0.864 44 T HN 0.427 nan 8.240 nan 0.000 0.444 45 E N 1.000 121.141 120.200 -0.099 0.000 2.418 45 E HA 0.015 4.365 4.350 0.001 0.000 0.197 45 E C 0.854 177.380 176.600 -0.124 0.000 1.026 45 E CA 0.468 56.817 56.400 -0.086 0.000 0.862 45 E CB 0.093 29.768 29.700 -0.042 0.000 0.799 45 E HN 0.426 nan 8.360 nan 0.000 0.518 46 N N 0.164 118.743 118.700 -0.201 0.000 2.307 46 N HA 0.028 4.769 4.740 0.001 0.000 0.248 46 N C 1.056 176.357 175.510 -0.348 0.000 1.322 46 N CA 0.122 53.051 53.050 -0.202 0.000 0.861 46 N CB 0.529 38.943 38.487 -0.122 0.000 1.303 46 N HN 0.216 nan 8.380 nan 0.000 0.498 47 C N -0.923 118.051 119.300 -0.543 0.000 2.409 47 C HA 0.058 4.519 4.460 0.001 0.000 0.288 47 C C 1.640 176.432 174.990 -0.329 0.000 1.395 47 C CA 0.386 58.951 59.018 -0.756 0.000 1.792 47 C CB -1.492 25.821 27.740 -0.711 0.000 1.847 47 C HN 0.378 nan 8.230 nan 0.000 0.534 48 N N 0.723 119.300 118.700 -0.205 0.000 2.299 48 N HA 0.010 4.750 4.740 0.001 0.000 0.187 48 N C 1.479 176.942 175.510 -0.078 0.000 1.099 48 N CA 0.857 53.842 53.050 -0.108 0.000 0.867 48 N CB 0.144 38.583 38.487 -0.080 0.000 0.974 48 N HN 0.811 nan 8.380 nan 0.000 0.477 49 S N -0.558 115.088 115.700 -0.090 0.000 2.559 49 S HA 0.277 4.747 4.470 0.001 0.000 0.226 49 S C 0.440 175.017 174.600 -0.039 0.000 1.030 49 S CA -0.458 57.709 58.200 -0.055 0.000 0.956 49 S CB 0.327 63.497 63.200 -0.050 0.000 0.900 49 S HN 0.022 nan 8.310 nan 0.000 0.510 50 I N 3.107 123.649 120.570 -0.047 0.000 2.474 50 I HA 0.211 4.381 4.170 0.001 0.000 0.287 50 I C 0.447 176.585 176.117 0.036 0.000 1.048 50 I CA -0.212 61.096 61.300 0.013 0.000 1.383 50 I CB 0.936 38.977 38.000 0.069 0.000 1.412 50 I HN 0.151 nan 8.210 nan 0.000 0.531 51 D N 4.546 124.962 120.400 0.026 0.000 2.379 51 D HA 0.144 4.785 4.640 0.001 0.000 0.218 51 D C -0.057 176.238 176.300 -0.010 0.000 1.006 51 D CA 0.997 54.998 54.000 0.002 0.000 0.893 51 D CB 1.034 41.821 40.800 -0.023 0.000 1.019 51 D HN 0.190 nan 8.370 nan 0.000 0.503 52 V N 1.096 121.015 119.914 0.009 0.000 2.932 52 V HA 0.333 4.453 4.120 0.001 0.000 0.307 52 V C -0.492 175.620 176.094 0.030 0.000 1.147 52 V CA -0.913 61.379 62.300 -0.014 0.000 0.951 52 V CB 3.026 34.816 31.823 -0.055 0.000 1.031 52 V HN -0.274 nan 8.190 nan 0.000 0.426 53 V N 4.852 124.774 119.914 0.014 0.000 2.495 53 V HA 0.590 4.711 4.120 0.001 0.000 0.298 53 V C -0.491 175.605 176.094 0.002 0.000 1.031 53 V CA -0.402 61.902 62.300 0.006 0.000 0.871 53 V CB 1.868 33.645 31.823 -0.078 0.000 0.988 53 V HN 0.700 nan 8.190 nan 0.000 0.432 54 I N 3.682 124.261 120.570 0.014 0.000 2.436 54 I HA 0.592 4.762 4.170 0.001 0.000 0.289 54 I C -0.175 175.953 176.117 0.018 0.000 1.010 54 I CA -0.133 61.182 61.300 0.025 0.000 1.098 54 I CB 2.182 40.202 38.000 0.033 0.000 1.266 54 I HN 0.641 nan 8.210 nan 0.000 0.434 55 T N 3.949 118.513 114.554 0.017 0.000 2.903 55 T HA 0.213 4.563 4.350 0.001 0.000 0.299 55 T C -1.138 173.573 174.700 0.018 0.000 1.093 55 T CA -0.591 61.515 62.100 0.010 0.000 1.002 55 T CB 1.941 70.803 68.868 -0.010 0.000 1.127 55 T HN 0.604 nan 8.240 nan 0.000 0.488 56 D N 2.476 122.886 120.400 0.015 0.000 2.339 56 D HA 0.095 4.735 4.640 0.001 0.000 0.245 56 D C 1.042 177.345 176.300 0.005 0.000 1.115 56 D CA -0.419 53.591 54.000 0.016 0.000 0.917 56 D CB 1.369 42.178 40.800 0.015 0.000 1.192 56 D HN 0.546 nan 8.370 nan 0.000 0.428 57 M N 2.923 122.524 119.600 0.001 0.000 2.229 57 M HA -0.102 4.378 4.480 0.001 0.000 0.264 57 M C 0.384 176.672 176.300 -0.019 0.000 1.063 57 M CA 1.311 56.601 55.300 -0.017 0.000 1.114 57 M CB -0.019 32.559 32.600 -0.036 0.000 1.387 57 M HN 0.256 nan 8.290 nan 0.000 0.420 58 K N 0.853 121.246 120.400 -0.012 0.000 2.265 58 K HA 0.510 4.830 4.320 0.001 0.000 0.267 58 K C -1.157 175.440 176.600 -0.005 0.000 0.994 58 K CA -0.365 55.915 56.287 -0.011 0.000 0.860 58 K CB 1.359 33.853 32.500 -0.010 0.000 1.099 58 K HN 0.108 nan 8.250 nan 0.000 0.448 59 M N 2.494 122.090 119.600 -0.006 0.000 2.531 59 M HA 0.384 4.864 4.480 0.001 0.000 0.286 59 M C -2.746 173.552 176.300 -0.004 0.000 1.232 59 M CA -2.319 52.980 55.300 -0.003 0.000 0.877 59 M CB 1.710 34.308 32.600 -0.003 0.000 1.726 59 M HN 0.423 nan 8.290 nan 0.000 0.463 60 P HA 0.296 nan 4.420 nan 0.000 0.272 60 P C -0.061 177.238 177.300 -0.002 0.000 1.223 60 P CA 0.238 63.337 63.100 -0.001 0.000 0.784 60 P CB 0.633 32.334 31.700 0.001 0.000 0.923 61 K N -0.645 119.754 120.400 -0.003 0.000 10.392 61 K HA -0.234 4.086 4.320 0.001 0.000 0.519 61 K C -0.054 176.543 176.600 -0.006 0.000 0.376 61 K CA 1.409 57.694 56.287 -0.003 0.000 1.951 61 K CB -1.683 30.817 32.500 -0.001 0.000 0.744 61 K HN 0.287 nan 8.250 nan 0.000 1.160 62 L N 2.323 123.542 121.223 -0.006 0.000 2.325 62 L HA 0.309 4.650 4.340 0.001 0.000 0.281 62 L C 0.571 177.433 176.870 -0.013 0.000 1.004 62 L CA -0.688 54.146 54.840 -0.010 0.000 0.823 62 L CB 1.771 43.824 42.059 -0.009 0.000 1.236 62 L HN 0.393 nan 8.230 nan 0.000 0.415 63 S N 1.516 117.206 115.700 -0.017 0.000 2.661 63 S HA 0.274 4.745 4.470 0.001 0.000 0.265 63 S C 1.312 175.899 174.600 -0.023 0.000 1.225 63 S CA -0.003 58.185 58.200 -0.019 0.000 0.986 63 S CB 1.342 64.528 63.200 -0.024 0.000 1.008 63 S HN 0.734 nan 8.310 nan 0.000 0.565 64 G N 0.116 108.902 108.800 -0.023 0.000 2.448 64 G HA2 -0.126 3.835 3.960 0.001 0.000 0.219 64 G HA3 -0.126 3.835 3.960 0.001 0.000 0.219 64 G C 1.295 176.178 174.900 -0.029 0.000 1.127 64 G CA 0.768 45.853 45.100 -0.024 0.000 0.766 64 G HN 0.539 nan 8.290 nan 0.000 0.552 65 M N 1.193 120.775 119.600 -0.030 0.000 2.099 65 M HA -0.001 4.479 4.480 0.001 0.000 0.262 65 M C 2.016 178.298 176.300 -0.029 0.000 1.067 65 M CA 0.981 56.264 55.300 -0.029 0.000 1.124 65 M CB -1.042 31.539 32.600 -0.031 0.000 1.353 65 M HN 0.122 nan 8.290 nan 0.000 0.410 66 D N 0.542 120.926 120.400 -0.027 0.000 2.097 66 D HA -0.070 4.570 4.640 0.001 0.000 0.195 66 D C 2.214 178.493 176.300 -0.035 0.000 0.989 66 D CA 1.144 55.128 54.000 -0.026 0.000 0.827 66 D CB -0.210 40.578 40.800 -0.020 0.000 0.966 66 D HN 0.353 nan 8.370 nan 0.000 0.456 67 I N 0.688 121.233 120.570 -0.042 0.000 2.163 67 I HA -0.264 3.906 4.170 0.001 0.000 0.243 67 I C 2.482 178.543 176.117 -0.092 0.000 1.085 67 I CA 0.579 61.841 61.300 -0.065 0.000 1.347 67 I CB -0.201 37.761 38.000 -0.063 0.000 1.044 67 I HN 0.003 nan 8.210 nan 0.000 0.408 68 L N 1.169 122.349 121.223 -0.072 0.000 1.989 68 L HA -0.233 4.107 4.340 0.001 0.000 0.211 68 L C 2.662 179.493 176.870 -0.065 0.000 1.071 68 L CA 1.879 56.676 54.840 -0.071 0.000 0.749 68 L CB -0.650 41.389 42.059 -0.034 0.000 0.890 68 L HN 0.084 nan 8.230 nan 0.000 0.431 69 R N -0.572 119.903 120.500 -0.043 0.000 2.091 69 R HA -0.162 4.178 4.340 0.001 0.000 0.238 69 R C 2.116 178.395 176.300 -0.034 0.000 1.136 69 R CA 1.495 57.577 56.100 -0.031 0.000 0.959 69 R CB -0.512 29.775 30.300 -0.021 0.000 0.856 69 R HN 0.469 nan 8.270 nan 0.000 0.437 70 E N 0.751 120.926 120.200 -0.042 0.000 2.072 70 E HA -0.115 4.235 4.350 0.001 0.000 0.191 70 E C 2.084 178.660 176.600 -0.040 0.000 0.985 70 E CA 0.922 57.305 56.400 -0.029 0.000 0.801 70 E CB -0.169 29.517 29.700 -0.022 0.000 0.750 70 E HN 0.385 nan 8.360 nan 0.000 0.452 71 I N 1.260 121.751 120.570 -0.130 0.000 2.226 71 I HA -0.259 3.911 4.170 0.001 0.000 0.245 71 I C 2.232 178.311 176.117 -0.064 0.000 1.100 71 I CA 1.059 62.221 61.300 -0.229 0.000 1.374 71 I CB -0.186 37.509 38.000 -0.508 0.000 1.057 71 I HN -0.007 nan 8.210 nan 0.000 0.413 72 K N 1.072 121.439 120.400 -0.055 0.000 2.147 72 K HA -0.166 4.154 4.320 0.001 0.000 0.205 72 K C 1.976 178.568 176.600 -0.012 0.000 1.049 72 K CA 1.204 57.477 56.287 -0.024 0.000 0.936 72 K CB -0.229 32.258 32.500 -0.021 0.000 0.722 72 K HN 0.408 nan 8.250 nan 0.000 0.446 73 K N 0.411 120.810 120.400 -0.001 0.000 2.155 73 K HA 0.018 4.339 4.320 0.001 0.000 0.203 73 K C 2.188 178.802 176.600 0.024 0.000 1.052 73 K CA 0.788 57.078 56.287 0.005 0.000 0.948 73 K CB 0.013 32.518 32.500 0.008 0.000 0.728 73 K HN 0.081 nan 8.250 nan 0.000 0.448 74 I N 0.414 121.025 120.570 0.068 0.000 2.270 74 I HA -0.115 4.056 4.170 0.001 0.000 0.239 74 I C 0.822 176.996 176.117 0.096 0.000 1.080 74 I CA 0.781 62.145 61.300 0.108 0.000 1.383 74 I CB 0.073 38.212 38.000 0.231 0.000 1.097 74 I HN 0.078 nan 8.210 nan 0.000 0.420 75 T N -1.891 112.749 114.554 0.144 0.000 3.064 75 T HA 0.355 4.705 4.350 0.001 0.000 0.367 75 T C -2.150 172.559 174.700 0.015 0.000 1.202 75 T CA -1.833 60.329 62.100 0.104 0.000 1.133 75 T CB 1.251 70.268 68.868 0.248 0.000 1.074 75 T HN -0.146 nan 8.240 nan 0.000 0.519 76 P HA -0.118 nan 4.420 nan 0.000 0.218 76 P C 0.589 177.759 177.300 -0.217 0.000 1.146 76 P CA 1.253 64.211 63.100 -0.237 0.000 0.813 76 P CB -0.071 31.373 31.700 -0.427 0.000 0.778 77 H N -3.490 115.614 119.070 0.057 0.000 2.542 77 H HA 0.270 4.826 4.556 0.001 0.000 0.283 77 H C 0.553 175.911 175.328 0.050 0.000 1.059 77 H CA -0.822 55.257 56.048 0.052 0.000 1.162 77 H CB -0.130 29.657 29.762 0.040 0.000 1.539 77 H HN 0.055 nan 8.280 nan 0.000 0.543 78 M N 2.162 121.846 119.600 0.140 0.000 2.239 78 M HA 0.256 4.736 4.480 0.001 0.000 0.348 78 M C 0.015 176.351 176.300 0.061 0.000 1.239 78 M CA -0.478 54.891 55.300 0.115 0.000 1.114 78 M CB 0.254 32.959 32.600 0.174 0.000 1.641 78 M HN 0.168 nan 8.290 nan 0.000 0.453 79 A N 5.664 128.480 122.820 -0.007 0.000 2.354 79 A HA 0.581 4.901 4.320 0.001 0.000 0.281 79 A C -0.860 176.715 177.584 -0.015 0.000 1.174 79 A CA -0.616 51.378 52.037 -0.072 0.000 0.828 79 A CB -0.069 18.691 19.000 -0.401 0.000 1.099 79 A HN 0.717 nan 8.150 nan 0.000 0.516 80 V N 4.937 124.894 119.914 0.072 0.000 2.444 80 V HA 0.372 4.492 4.120 0.001 0.000 0.294 80 V C -0.235 175.935 176.094 0.127 0.000 1.022 80 V CA -0.185 62.143 62.300 0.047 0.000 0.850 80 V CB 1.358 33.179 31.823 -0.003 0.000 0.992 80 V HN 0.762 nan 8.190 nan 0.000 0.426 81 I N 5.840 126.472 120.570 0.104 0.000 2.378 81 I HA 0.510 4.681 4.170 0.001 0.000 0.291 81 I C -0.547 175.629 176.117 0.098 0.000 0.992 81 I CA -0.387 60.996 61.300 0.139 0.000 1.154 81 I CB 1.752 39.834 38.000 0.137 0.000 1.315 81 I HN 0.430 nan 8.210 nan 0.000 0.448 82 I N 6.747 127.388 120.570 0.119 0.000 2.404 82 I HA 0.359 4.529 4.170 0.001 0.000 0.293 82 I C -0.429 175.755 176.117 0.111 0.000 0.992 82 I CA -0.683 60.673 61.300 0.093 0.000 1.149 82 I CB 1.534 39.581 38.000 0.078 0.000 1.315 82 I HN 0.287 nan 8.210 nan 0.000 0.446 83 L N 6.004 127.272 121.223 0.075 0.000 2.265 83 L HA 0.427 4.768 4.340 0.001 0.000 0.288 83 L C 0.331 177.234 176.870 0.055 0.000 1.058 83 L CA -0.367 54.518 54.840 0.075 0.000 0.809 83 L CB 1.058 43.151 42.059 0.057 0.000 1.179 83 L HN 0.651 nan 8.230 nan 0.000 0.429 84 T N -0.219 114.374 114.554 0.065 0.000 2.885 84 T HA 0.801 5.151 4.350 0.001 0.000 0.285 84 T C 0.129 174.848 174.700 0.030 0.000 1.019 84 T CA -0.453 61.658 62.100 0.018 0.000 1.010 84 T CB 2.469 71.308 68.868 -0.047 0.000 1.022 84 T HN 0.633 nan 8.240 nan 0.000 0.466 85 G N 0.239 109.049 108.800 0.017 0.000 3.252 85 G HA2 0.450 4.410 3.960 0.001 0.000 0.181 85 G HA3 0.450 4.410 3.960 0.001 0.000 0.181 85 G C -0.884 174.055 174.900 0.064 0.000 1.187 85 G CA -0.825 44.305 45.100 0.049 0.000 0.886 85 G HN 1.023 nan 8.290 nan 0.000 0.615 86 H N -0.338 118.726 119.070 -0.010 0.000 2.964 86 H HA 0.386 4.943 4.556 0.001 0.000 0.328 86 H C 1.463 176.777 175.328 -0.022 0.000 1.030 86 H CA 1.268 57.308 56.048 -0.013 0.000 1.445 86 H CB 0.489 30.246 29.762 -0.008 0.000 1.449 86 H HN 1.276 nan 8.280 nan 0.000 0.581 87 G N 4.486 112.968 108.800 -0.530 0.000 2.184 87 G HA2 -0.312 3.648 3.960 0.001 0.000 0.264 87 G HA3 -0.312 3.648 3.960 0.001 0.000 0.264 87 G C 0.906 175.674 174.900 -0.220 0.000 0.975 87 G CA 0.557 45.389 45.100 -0.447 0.000 0.642 87 G HN 0.686 nan 8.290 nan 0.000 0.536 88 D N 0.048 120.351 120.400 -0.162 0.000 2.349 88 D HA 0.120 4.761 4.640 0.001 0.000 0.215 88 D C 2.407 178.593 176.300 -0.189 0.000 1.016 88 D CA -0.165 53.746 54.000 -0.147 0.000 0.870 88 D CB 0.069 40.798 40.800 -0.118 0.000 0.917 88 D HN 0.308 nan 8.370 nan 0.000 0.524 89 L N 1.711 122.828 121.223 -0.175 0.000 1.997 89 L HA -0.218 4.122 4.340 0.001 0.000 0.216 89 L C 1.481 178.231 176.870 -0.200 0.000 1.074 89 L CA 1.963 56.683 54.840 -0.201 0.000 0.763 89 L CB -0.558 41.438 42.059 -0.105 0.000 0.890 89 L HN 0.005 nan 8.230 nan 0.000 0.434 90 D N -0.509 119.809 120.400 -0.137 0.000 2.104 90 D HA -0.215 4.426 4.640 0.001 0.000 0.194 90 D C 1.851 178.080 176.300 -0.119 0.000 0.994 90 D CA 1.635 55.571 54.000 -0.106 0.000 0.830 90 D CB -0.212 40.540 40.800 -0.080 0.000 0.959 90 D HN 0.552 nan 8.370 nan 0.000 0.452 91 N N 0.437 119.058 118.700 -0.133 0.000 2.244 91 N HA -0.087 4.654 4.740 0.001 0.000 0.183 91 N C 1.868 177.281 175.510 -0.161 0.000 1.016 91 N CA 0.759 53.737 53.050 -0.120 0.000 0.866 91 N CB 0.073 38.497 38.487 -0.105 0.000 0.980 91 N HN 0.067 nan 8.380 nan 0.000 0.430 92 A N 1.303 123.948 122.820 -0.291 0.000 1.877 92 A HA -0.116 4.204 4.320 0.001 0.000 0.216 92 A C 2.097 179.487 177.584 -0.323 0.000 1.186 92 A CA 1.041 52.773 52.037 -0.508 0.000 0.620 92 A CB -0.606 17.670 19.000 -1.207 0.000 0.822 92 A HN 0.187 nan 8.150 nan 0.000 0.443 93 I N -0.845 119.588 120.570 -0.228 0.000 2.226 93 I HA -0.222 3.949 4.170 0.001 0.000 0.245 93 I C 2.427 178.545 176.117 0.002 0.000 1.100 93 I CA 1.184 62.475 61.300 -0.014 0.000 1.374 93 I CB -0.292 37.701 38.000 -0.012 0.000 1.057 93 I HN 0.390 nan 8.210 nan 0.000 0.413 94 L N 1.362 122.563 121.223 -0.036 0.000 2.046 94 L HA -0.156 4.185 4.340 0.001 0.000 0.208 94 L C 2.566 179.433 176.870 -0.004 0.000 1.077 94 L CA 2.119 56.947 54.840 -0.019 0.000 0.747 94 L CB -0.883 41.156 42.059 -0.033 0.000 0.896 94 L HN 0.191 nan 8.230 nan 0.000 0.432 95 A N -0.794 122.021 122.820 -0.009 0.000 1.908 95 A HA -0.230 4.090 4.320 0.001 0.000 0.218 95 A C 2.195 179.810 177.584 0.050 0.000 1.181 95 A CA 2.156 54.203 52.037 0.016 0.000 0.627 95 A CB -0.549 18.459 19.000 0.015 0.000 0.818 95 A HN 0.493 nan 8.150 nan 0.000 0.445 96 M N -0.294 119.356 119.600 0.083 0.000 2.213 96 M HA -0.100 4.380 4.480 0.001 0.000 0.263 96 M C 1.708 178.034 176.300 0.043 0.000 1.062 96 M CA 1.462 56.810 55.300 0.081 0.000 1.105 96 M CB -1.025 31.645 32.600 0.117 0.000 1.385 96 M HN 0.409 nan 8.290 nan 0.000 0.417 97 K N -0.223 120.198 120.400 0.034 0.000 2.365 97 K HA -0.039 4.282 4.320 0.001 0.000 0.197 97 K C 1.348 177.960 176.600 0.020 0.000 1.042 97 K CA 0.434 56.734 56.287 0.022 0.000 0.987 97 K CB 0.202 32.711 32.500 0.015 0.000 0.779 97 K HN 0.279 nan 8.250 nan 0.000 0.484 98 E N -0.211 120.002 120.200 0.021 0.000 2.479 98 E HA 0.026 4.377 4.350 0.001 0.000 0.193 98 E C 0.915 177.530 176.600 0.025 0.000 1.049 98 E CA 0.384 56.794 56.400 0.017 0.000 0.870 98 E CB 0.926 30.631 29.700 0.008 0.000 0.944 98 E HN 0.477 nan 8.360 nan 0.000 0.492 99 G N 1.010 109.834 108.800 0.038 0.000 2.168 99 G HA2 -0.215 3.746 3.960 0.001 0.000 0.197 99 G HA3 -0.215 3.746 3.960 0.001 0.000 0.197 99 G C 0.490 175.436 174.900 0.077 0.000 0.997 99 G CA -0.029 45.104 45.100 0.055 0.000 0.658 99 G HN 0.463 nan 8.290 nan 0.000 0.513 100 A N -0.411 122.453 122.820 0.073 0.000 2.425 100 A HA 0.671 4.991 4.320 0.001 0.000 0.242 100 A C 0.898 178.563 177.584 0.136 0.000 1.077 100 A CA 0.762 52.861 52.037 0.103 0.000 0.781 100 A CB 0.345 19.405 19.000 0.100 0.000 1.020 100 A HN 1.064 nan 8.150 nan 0.000 0.494 101 F N 0.177 120.142 119.950 0.026 0.000 2.187 101 F HA 0.184 4.711 4.527 0.000 0.000 0.295 101 F C 0.899 176.700 175.800 0.002 0.000 1.091 101 F CA 1.900 59.909 58.000 0.016 0.000 1.308 101 F CB 0.240 39.248 39.000 0.014 0.000 1.030 101 F HN 0.737 nan 8.300 nan 0.000 0.487 102 E N -1.741 118.474 120.200 0.025 0.000 2.396 102 E HA 0.244 4.595 4.350 0.001 0.000 0.280 102 E C -1.894 174.741 176.600 0.059 0.000 1.065 102 E CA -0.850 55.485 56.400 -0.109 0.000 0.831 102 E CB 1.367 30.975 29.700 -0.153 0.000 1.272 102 E HN 0.023 nan 8.360 nan 0.000 0.443 103 Y N 0.793 121.088 120.300 -0.009 0.000 2.462 103 Y HA 0.735 5.285 4.550 0.000 0.000 0.346 103 Y C -1.516 174.389 175.900 0.008 0.000 0.976 103 Y CA -1.206 56.899 58.100 0.007 0.000 1.044 103 Y CB 1.065 39.523 38.460 -0.002 0.000 1.230 103 Y HN 0.307 nan 8.280 nan 0.000 0.455 104 L N 4.724 126.072 121.223 0.209 0.000 2.349 104 L HA 0.564 4.905 4.340 0.001 0.000 0.278 104 L C -0.116 176.855 176.870 0.168 0.000 0.996 104 L CA -0.946 53.970 54.840 0.126 0.000 0.825 104 L CB 1.964 44.068 42.059 0.075 0.000 1.243 104 L HN 0.753 nan 8.230 nan 0.000 0.412 105 R N 3.022 123.621 120.500 0.165 0.000 2.438 105 R HA 0.254 4.594 4.340 0.001 0.000 0.287 105 R C -0.406 175.944 176.300 0.083 0.000 1.077 105 R CA -0.394 55.786 56.100 0.134 0.000 1.034 105 R CB 0.747 31.130 30.300 0.138 0.000 0.993 105 R HN 0.474 nan 8.270 nan 0.000 0.459 106 K N 4.677 125.119 120.400 0.070 0.000 2.295 106 K HA 0.199 4.519 4.320 0.001 0.000 0.270 106 K C -1.936 174.691 176.600 0.046 0.000 1.011 106 K CA -1.369 54.950 56.287 0.054 0.000 0.953 106 K CB 0.428 32.957 32.500 0.048 0.000 0.956 106 K HN 0.545 nan 8.250 nan 0.000 0.477 107 P HA 0.032 nan 4.420 nan 0.000 0.280 107 P C -0.705 176.618 177.300 0.038 0.000 1.244 107 P CA -0.501 62.620 63.100 0.036 0.000 0.784 107 P CB 1.028 32.745 31.700 0.029 0.000 0.913 108 V N 2.059 121.998 119.914 0.041 0.000 2.481 108 V HA 0.526 4.646 4.120 0.001 0.000 0.286 108 V C 0.256 176.371 176.094 0.036 0.000 1.042 108 V CA -0.180 62.144 62.300 0.040 0.000 0.928 108 V CB 0.959 32.809 31.823 0.046 0.000 0.986 108 V HN 0.807 nan 8.190 nan 0.000 0.462 109 T N 3.179 117.751 114.554 0.030 0.000 2.902 109 T HA 0.663 5.014 4.350 0.001 0.000 0.280 109 T C 1.286 176.002 174.700 0.026 0.000 0.992 109 T CA -0.051 62.065 62.100 0.027 0.000 1.015 109 T CB 1.520 70.401 68.868 0.022 0.000 1.044 109 T HN 1.452 nan 8.240 nan 0.000 0.520 110 A N 0.346 123.180 122.820 0.024 0.000 1.933 110 A HA -0.120 4.201 4.320 0.001 0.000 0.218 110 A C 2.392 179.983 177.584 0.011 0.000 1.175 110 A CA 1.917 53.964 52.037 0.017 0.000 0.628 110 A CB -1.119 17.889 19.000 0.013 0.000 0.814 110 A HN 0.995 nan 8.150 nan 0.000 0.444 111 Q N -0.378 119.429 119.800 0.012 0.000 2.046 111 Q HA -0.226 4.114 4.340 0.001 0.000 0.200 111 Q C 1.325 177.333 176.000 0.013 0.000 0.975 111 Q CA 1.747 57.556 55.803 0.010 0.000 0.836 111 Q CB -0.215 28.529 28.738 0.008 0.000 0.896 111 Q HN 0.598 nan 8.270 nan 0.000 0.428 112 D N 0.532 120.941 120.400 0.016 0.000 2.116 112 D HA -0.189 4.452 4.640 0.001 0.000 0.193 112 D C 1.940 178.255 176.300 0.027 0.000 0.998 112 D CA 0.942 54.953 54.000 0.018 0.000 0.836 112 D CB -0.200 40.613 40.800 0.020 0.000 0.951 112 D HN 0.223 nan 8.370 nan 0.000 0.449 113 L N 0.678 121.917 121.223 0.028 0.000 2.027 113 L HA -0.109 4.231 4.340 0.001 0.000 0.206 113 L C 2.474 179.360 176.870 0.027 0.000 1.074 113 L CA 1.432 56.291 54.840 0.032 0.000 0.745 113 L CB -1.036 41.039 42.059 0.027 0.000 0.898 113 L HN -0.085 nan 8.230 nan 0.000 0.433 114 S N -0.898 114.811 115.700 0.015 0.000 2.368 114 S HA -0.140 4.330 4.470 0.001 0.000 0.225 114 S C 2.010 176.621 174.600 0.018 0.000 1.030 114 S CA 1.152 59.357 58.200 0.008 0.000 0.999 114 S CB -0.185 63.015 63.200 -0.001 0.000 0.844 114 S HN 0.319 nan 8.310 nan 0.000 0.459 115 I N 2.017 122.602 120.570 0.025 0.000 2.202 115 I HA -0.082 4.088 4.170 0.001 0.000 0.242 115 I C 2.875 179.032 176.117 0.067 0.000 1.091 115 I CA 1.379 62.700 61.300 0.035 0.000 1.368 115 I CB -1.982 36.034 38.000 0.026 0.000 1.058 115 I HN 0.351 nan 8.210 nan 0.000 0.410 116 A N 1.070 123.941 122.820 0.084 0.000 1.908 116 A HA -0.185 4.135 4.320 0.001 0.000 0.218 116 A C 2.401 180.073 177.584 0.147 0.000 1.181 116 A CA 1.552 53.690 52.037 0.168 0.000 0.627 116 A CB -0.831 18.258 19.000 0.149 0.000 0.818 116 A HN 0.386 nan 8.150 nan 0.000 0.445 117 I N -0.205 120.398 120.570 0.055 0.000 2.226 117 I HA -0.264 3.907 4.170 0.001 0.000 0.245 117 I C 2.531 178.630 176.117 -0.030 0.000 1.100 117 I CA 1.504 62.798 61.300 -0.011 0.000 1.374 117 I CB -0.442 37.552 38.000 -0.010 0.000 1.057 117 I HN 0.537 nan 8.210 nan 0.000 0.413 118 N N 1.109 119.812 118.700 0.005 0.000 2.120 118 N HA -0.203 4.537 4.740 0.001 0.000 0.188 118 N C 1.576 177.093 175.510 0.013 0.000 1.024 118 N CA 1.322 54.373 53.050 0.002 0.000 0.852 118 N CB 0.005 38.500 38.487 0.014 0.000 1.003 118 N HN 0.327 nan 8.380 nan 0.000 0.424 119 N N 1.047 119.792 118.700 0.074 0.000 2.188 119 N HA -0.082 4.658 4.740 0.001 0.000 0.184 119 N C 1.653 177.199 175.510 0.060 0.000 1.018 119 N CA 1.039 54.186 53.050 0.161 0.000 0.858 119 N CB -0.525 38.157 38.487 0.324 0.000 0.989 119 N HN 0.304 nan 8.380 nan 0.000 0.426 120 A N 1.209 123.870 122.820 -0.265 0.000 1.902 120 A HA -0.040 4.281 4.320 0.001 0.000 0.217 120 A C 2.307 179.683 177.584 -0.347 0.000 1.181 120 A CA 0.854 52.405 52.037 -0.810 0.000 0.623 120 A CB -0.611 17.874 19.000 -0.858 0.000 0.818 120 A HN 0.202 nan 8.150 nan 0.000 0.443 121 I N -0.216 120.244 120.570 -0.183 0.000 2.252 121 I HA -0.247 3.923 4.170 0.001 0.000 0.245 121 I C 2.409 178.485 176.117 -0.067 0.000 1.102 121 I CA 1.630 62.868 61.300 -0.104 0.000 1.385 121 I CB -0.439 37.522 38.000 -0.065 0.000 1.064 121 I HN 0.460 nan 8.210 nan 0.000 0.414 122 N N 1.282 119.957 118.700 -0.042 0.000 2.120 122 N HA -0.248 4.493 4.740 0.001 0.000 0.188 122 N C 2.003 177.508 175.510 -0.009 0.000 1.024 122 N CA 1.473 54.516 53.050 -0.011 0.000 0.852 122 N CB -0.141 38.357 38.487 0.018 0.000 1.003 122 N HN 0.123 nan 8.380 nan 0.000 0.424 123 R N 0.602 121.096 120.500 -0.009 0.000 2.081 123 R HA -0.136 4.205 4.340 0.001 0.000 0.235 123 R C 2.156 178.440 176.300 -0.027 0.000 1.131 123 R CA 1.591 57.697 56.100 0.010 0.000 0.960 123 R CB -0.223 30.113 30.300 0.060 0.000 0.856 123 R HN 0.224 nan 8.270 nan 0.000 0.436 124 K N 0.632 120.998 120.400 -0.057 0.000 2.063 124 K HA -0.174 4.146 4.320 0.001 0.000 0.208 124 K C 1.779 178.361 176.600 -0.031 0.000 1.048 124 K CA 1.763 58.024 56.287 -0.042 0.000 0.928 124 K CB 0.063 32.533 32.500 -0.050 0.000 0.713 124 K HN 0.131 nan 8.250 nan 0.000 0.442 125 K N 0.480 120.863 120.400 -0.028 0.000 2.097 125 K HA -0.092 4.229 4.320 0.001 0.000 0.206 125 K C 2.088 178.676 176.600 -0.020 0.000 1.049 125 K CA 1.209 57.483 56.287 -0.021 0.000 0.933 125 K CB -0.088 32.401 32.500 -0.018 0.000 0.717 125 K HN 0.190 nan 8.250 nan 0.000 0.442 126 L N 0.727 121.939 121.223 -0.019 0.000 2.131 126 L HA -0.156 4.185 4.340 0.001 0.000 0.210 126 L C 2.084 178.934 176.870 -0.034 0.000 1.092 126 L CA 0.908 55.736 54.840 -0.020 0.000 0.759 126 L CB -0.240 41.812 42.059 -0.012 0.000 0.903 126 L HN 0.178 nan 8.230 nan 0.000 0.435 127 L N -1.274 119.921 121.223 -0.047 0.000 2.492 127 L HA 0.008 4.349 4.340 0.001 0.000 0.223 127 L C 1.388 178.232 176.870 -0.044 0.000 1.132 127 L CA -0.163 54.634 54.840 -0.072 0.000 0.850 127 L CB -0.029 41.960 42.059 -0.116 0.000 0.966 127 L HN 0.249 nan 8.230 nan 0.000 0.454 128 M N 0.000 119.584 119.600 -0.026 0.000 2.572 128 M HA 0.000 4.480 4.480 0.001 0.000 0.227 128 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 128 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 128 M HN 0.000 nan 8.290 nan 0.000 0.411