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 2ib0_1_B DATA FIRST_RESID 17 DATA SEQUENCE SEGSADNAAL CDALAVEHAT IYGYGIVSAL SPPGVNFLVA DALKQHRHRR DATA SEQUENCE DDVIVMLSAR GVTAPIAAAG YQLPMQVSSA ADAARLAVRM ENDGATAWRA DATA SEQUENCE VVEHAETADD RVFASTALTE SAVMATRWNR VL 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.619 174.600 0.032 0.000 1.055 17 S CA 0.000 58.231 58.200 0.052 0.000 1.107 17 S CB 0.000 63.248 63.200 0.080 0.000 0.593 18 E N -0.437 119.780 120.200 0.028 0.000 2.343 18 E HA 0.401 4.750 4.350 -0.002 0.000 0.278 18 E C 0.488 177.093 176.600 0.008 0.000 0.910 18 E CA -0.221 56.184 56.400 0.008 0.000 0.757 18 E CB 1.647 31.340 29.700 -0.011 0.000 1.218 18 E HN 0.784 nan 8.360 nan 0.000 0.435 19 G N 0.947 109.750 108.800 0.005 0.000 2.448 19 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.218 19 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.218 19 G C 1.309 176.204 174.900 -0.007 0.000 1.135 19 G CA 0.958 46.061 45.100 0.006 0.000 0.784 19 G HN 0.429 nan 8.290 nan 0.000 0.543 20 S N 0.421 116.110 115.700 -0.018 0.000 2.387 20 S HA 0.107 4.575 4.470 -0.002 0.000 0.226 20 S C 2.717 177.282 174.600 -0.059 0.000 1.026 20 S CA 1.382 59.563 58.200 -0.032 0.000 0.972 20 S CB -0.311 62.871 63.200 -0.031 0.000 0.814 20 S HN 0.486 nan 8.310 nan 0.000 0.477 21 A N 0.973 123.742 122.820 -0.085 0.000 1.969 21 A HA -0.091 4.228 4.320 -0.002 0.000 0.218 21 A C 1.939 179.446 177.584 -0.128 0.000 1.169 21 A CA 1.796 53.723 52.037 -0.184 0.000 0.635 21 A CB -0.751 18.084 19.000 -0.275 0.000 0.810 21 A HN 0.585 nan 8.150 nan 0.000 0.445 22 D N 0.175 120.562 120.400 -0.022 0.000 2.084 22 D HA -0.139 4.500 4.640 -0.002 0.000 0.196 22 D C 1.613 177.924 176.300 0.018 0.000 0.985 22 D CA 1.386 55.411 54.000 0.041 0.000 0.826 22 D CB -0.256 40.575 40.800 0.052 0.000 0.978 22 D HN 0.307 nan 8.370 nan 0.000 0.456 23 N N 0.696 119.394 118.700 -0.002 0.000 2.069 23 N HA -0.130 4.608 4.740 -0.002 0.000 0.191 23 N C 1.785 177.283 175.510 -0.021 0.000 1.031 23 N CA 1.666 54.712 53.050 -0.007 0.000 0.852 23 N CB -0.784 37.697 38.487 -0.010 0.000 1.018 23 N HN 0.246 nan 8.380 nan 0.000 0.423 24 A N 0.900 123.696 122.820 -0.040 0.000 1.883 24 A HA -0.061 4.258 4.320 -0.002 0.000 0.217 24 A C 2.357 179.907 177.584 -0.057 0.000 1.186 24 A CA 2.283 54.289 52.037 -0.052 0.000 0.624 24 A CB -1.007 17.949 19.000 -0.073 0.000 0.822 24 A HN 0.349 nan 8.150 nan 0.000 0.444 25 A N -0.906 121.882 122.820 -0.052 0.000 1.898 25 A HA 0.008 4.327 4.320 -0.002 0.000 0.216 25 A C 2.130 179.660 177.584 -0.090 0.000 1.181 25 A CA 1.716 53.729 52.037 -0.040 0.000 0.620 25 A CB -0.551 18.487 19.000 0.064 0.000 0.819 25 A HN 0.638 nan 8.150 nan 0.000 0.442 26 L N -0.395 120.799 121.223 -0.048 0.000 2.056 26 L HA -0.111 4.228 4.340 -0.002 0.000 0.207 26 L C 2.446 179.266 176.870 -0.083 0.000 1.078 26 L CA 1.870 56.675 54.840 -0.058 0.000 0.749 26 L CB -0.857 41.222 42.059 0.033 0.000 0.901 26 L HN 0.462 nan 8.230 nan 0.000 0.433 27 C N -0.224 119.047 119.300 -0.048 0.000 2.429 27 C HA -0.139 4.320 4.460 -0.002 0.000 0.277 27 C C 2.364 177.320 174.990 -0.056 0.000 1.262 27 C CA 0.779 59.779 59.018 -0.030 0.000 1.733 27 C CB -1.017 26.716 27.740 -0.011 0.000 2.010 27 C HN 0.569 nan 8.230 nan 0.000 0.483 28 D N 0.868 121.214 120.400 -0.089 0.000 2.117 28 D HA -0.086 4.552 4.640 -0.002 0.000 0.197 28 D C 2.282 178.472 176.300 -0.183 0.000 0.987 28 D CA 1.733 55.669 54.000 -0.106 0.000 0.829 28 D CB -0.458 40.278 40.800 -0.107 0.000 0.961 28 D HN 0.511 nan 8.370 nan 0.000 0.460 29 A N 0.543 123.167 122.820 -0.327 0.000 1.898 29 A HA -0.101 4.218 4.320 -0.002 0.000 0.216 29 A C 2.143 179.539 177.584 -0.314 0.000 1.181 29 A CA 0.813 52.491 52.037 -0.599 0.000 0.620 29 A CB -0.638 17.516 19.000 -1.410 0.000 0.819 29 A HN 0.238 nan 8.150 nan 0.000 0.442 30 L N -0.074 121.051 121.223 -0.163 0.000 2.046 30 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 30 L C 2.645 179.453 176.870 -0.104 0.000 1.077 30 L CA 2.185 56.974 54.840 -0.087 0.000 0.747 30 L CB -0.781 41.254 42.059 -0.040 0.000 0.896 30 L HN 0.339 nan 8.230 nan 0.000 0.432 31 A N -1.065 121.757 122.820 0.004 0.000 1.908 31 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 31 A C 2.271 179.876 177.584 0.036 0.000 1.181 31 A CA 2.120 54.221 52.037 0.108 0.000 0.627 31 A CB -1.187 17.864 19.000 0.085 0.000 0.818 31 A HN 0.320 nan 8.150 nan 0.000 0.445 32 V N 0.325 120.212 119.914 -0.045 0.000 2.287 32 V HA -0.252 3.867 4.120 -0.002 0.000 0.248 32 V C 2.608 178.683 176.094 -0.031 0.000 1.053 32 V CA 2.214 64.475 62.300 -0.064 0.000 1.027 32 V CB -0.767 30.999 31.823 -0.095 0.000 0.646 32 V HN 0.530 nan 8.190 nan 0.000 0.447 33 E N -0.677 119.533 120.200 0.017 0.000 2.058 33 E HA -0.212 4.136 4.350 -0.002 0.000 0.194 33 E C 2.199 178.819 176.600 0.033 0.000 0.997 33 E CA 1.431 57.884 56.400 0.088 0.000 0.801 33 E CB -0.521 29.271 29.700 0.154 0.000 0.746 33 E HN 0.672 nan 8.360 nan 0.000 0.450 34 H N 0.664 119.770 119.070 0.061 0.000 2.289 34 H HA -0.110 4.444 4.556 -0.002 0.000 0.296 34 H C 2.104 177.353 175.328 -0.133 0.000 1.091 34 H CA 1.610 57.688 56.048 0.049 0.000 1.274 34 H CB -0.636 29.202 29.762 0.127 0.000 1.364 34 H HN 0.214 nan 8.280 nan 0.000 0.490 35 A N 0.553 123.195 122.820 -0.296 0.000 1.892 35 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 35 A C 2.699 180.084 177.584 -0.332 0.000 1.188 35 A CA 2.564 54.123 52.037 -0.797 0.000 0.631 35 A CB -1.101 17.459 19.000 -0.733 0.000 0.822 35 A HN 0.483 nan 8.150 nan 0.000 0.447 36 T N 0.280 114.712 114.554 -0.204 0.000 2.684 36 T HA -0.152 4.197 4.350 -0.002 0.000 0.267 36 T C 1.785 176.437 174.700 -0.080 0.000 1.036 36 T CA 1.694 63.670 62.100 -0.206 0.000 1.148 36 T CB -0.458 68.234 68.868 -0.294 0.000 0.863 36 T HN 0.426 nan 8.240 nan 0.000 0.436 37 I N -0.166 120.417 120.570 0.022 0.000 2.226 37 I HA -0.171 3.997 4.170 -0.002 0.000 0.245 37 I C 2.222 178.430 176.117 0.152 0.000 1.100 37 I CA 1.357 62.742 61.300 0.143 0.000 1.374 37 I CB -0.388 37.725 38.000 0.188 0.000 1.057 37 I HN 0.215 nan 8.210 nan 0.000 0.413 38 Y N 1.605 121.919 120.300 0.022 0.000 2.165 38 Y HA -0.231 4.317 4.550 -0.002 0.000 0.286 38 Y C 2.394 178.289 175.900 -0.007 0.000 1.155 38 Y CA 1.735 59.863 58.100 0.048 0.000 1.164 38 Y CB -0.790 37.731 38.460 0.103 0.000 0.978 38 Y HN 0.104 nan 8.280 nan 0.000 0.513 39 G N -1.555 107.220 108.800 -0.041 0.000 2.422 39 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.218 39 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.218 39 G C 1.384 176.110 174.900 -0.289 0.000 1.140 39 G CA 0.814 45.793 45.100 -0.202 0.000 0.775 39 G HN 0.568 nan 8.290 nan 0.000 0.545 40 Y N 1.144 121.346 120.300 -0.164 0.000 2.497 40 Y HA 0.022 4.571 4.550 -0.002 0.000 0.292 40 Y C 2.877 178.715 175.900 -0.104 0.000 1.137 40 Y CA 0.375 58.396 58.100 -0.131 0.000 1.285 40 Y CB 0.125 38.544 38.460 -0.069 0.000 0.991 40 Y HN 0.246 nan 8.280 nan 0.000 0.556 41 G N -0.051 108.740 108.800 -0.017 0.000 2.418 41 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.217 41 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.217 41 G C 1.464 176.302 174.900 -0.103 0.000 1.158 41 G CA 1.121 46.178 45.100 -0.071 0.000 0.771 41 G HN 0.321 nan 8.290 nan 0.000 0.545 42 I N 0.377 120.838 120.570 -0.182 0.000 2.353 42 I HA -0.056 4.113 4.170 -0.002 0.000 0.248 42 I C 2.774 178.830 176.117 -0.101 0.000 1.119 42 I CA 0.377 61.589 61.300 -0.147 0.000 1.417 42 I CB -0.197 37.695 38.000 -0.180 0.000 1.078 42 I HN 0.005 nan 8.210 nan 0.000 0.421 43 V N -0.362 119.472 119.914 -0.134 0.000 2.287 43 V HA -0.339 3.780 4.120 -0.002 0.000 0.248 43 V C 2.625 178.750 176.094 0.052 0.000 1.053 43 V CA 2.262 64.492 62.300 -0.118 0.000 1.027 43 V CB -0.894 30.766 31.823 -0.272 0.000 0.646 43 V HN 0.496 nan 8.190 nan 0.000 0.447 44 S N -0.222 115.546 115.700 0.113 0.000 2.359 44 S HA -0.254 4.215 4.470 -0.002 0.000 0.223 44 S C 2.163 176.814 174.600 0.084 0.000 1.039 44 S CA 1.870 60.152 58.200 0.137 0.000 1.042 44 S CB -0.481 62.788 63.200 0.115 0.000 0.915 44 S HN 0.644 nan 8.310 nan 0.000 0.439 45 A N 0.731 123.573 122.820 0.037 0.000 1.940 45 A HA 0.007 4.326 4.320 -0.002 0.000 0.219 45 A C 2.188 179.789 177.584 0.028 0.000 1.176 45 A CA 1.508 53.558 52.037 0.023 0.000 0.631 45 A CB -0.631 18.366 19.000 -0.006 0.000 0.814 45 A HN 0.588 nan 8.150 nan 0.000 0.446 46 L N -0.648 120.591 121.223 0.026 0.000 2.375 46 L HA 0.058 4.396 4.340 -0.002 0.000 0.215 46 L C 0.695 177.600 176.870 0.059 0.000 1.108 46 L CA -0.071 54.785 54.840 0.028 0.000 0.830 46 L CB -0.003 42.058 42.059 0.003 0.000 0.959 46 L HN 0.158 nan 8.230 nan 0.000 0.457 47 S N 0.533 116.292 115.700 0.098 0.000 2.584 47 S HA 0.268 4.737 4.470 -0.002 0.000 0.273 47 S C -2.055 172.610 174.600 0.109 0.000 1.311 47 S CA -1.045 57.243 58.200 0.147 0.000 1.034 47 S CB 0.844 64.205 63.200 0.268 0.000 0.939 47 S HN 0.042 nan 8.310 nan 0.000 0.513 48 P HA 0.216 nan 4.420 nan 0.000 0.272 48 P C -2.223 175.109 177.300 0.053 0.000 1.240 48 P CA -1.335 61.799 63.100 0.056 0.000 0.791 48 P CB -0.207 31.516 31.700 0.038 0.000 0.978 49 P HA -0.159 nan 4.420 nan 0.000 0.216 49 P C 1.664 178.948 177.300 -0.026 0.000 1.150 49 P CA 2.079 65.195 63.100 0.026 0.000 0.843 49 P CB -0.551 31.157 31.700 0.013 0.000 0.787 50 G N -0.346 108.419 108.800 -0.058 0.000 2.501 50 G HA2 -0.174 3.784 3.960 -0.002 0.000 0.220 50 G HA3 -0.174 3.784 3.960 -0.002 0.000 0.220 50 G C 1.135 175.950 174.900 -0.141 0.000 1.114 50 G CA 1.031 46.056 45.100 -0.125 0.000 0.757 50 G HN 0.417 nan 8.290 nan 0.000 0.559 51 V N -2.696 117.178 119.914 -0.066 0.000 3.214 51 V HA 0.308 4.427 4.120 -0.002 0.000 0.330 51 V C 1.559 177.671 176.094 0.030 0.000 1.403 51 V CA -0.246 62.001 62.300 -0.087 0.000 1.143 51 V CB 0.024 31.774 31.823 -0.122 0.000 1.098 51 V HN -0.015 nan 8.190 nan 0.000 0.463 52 N N 1.608 120.372 118.700 0.106 0.000 2.104 52 N HA -0.074 4.664 4.740 -0.002 0.000 0.190 52 N C 1.331 177.042 175.510 0.334 0.000 1.024 52 N CA 1.758 54.953 53.050 0.243 0.000 0.853 52 N CB -0.392 38.285 38.487 0.316 0.000 1.008 52 N HN 0.564 nan 8.380 nan 0.000 0.424 53 F N 0.598 120.523 119.950 -0.042 0.000 2.186 53 F HA -0.003 4.523 4.527 -0.003 0.000 0.299 53 F C 2.106 177.855 175.800 -0.085 0.000 1.090 53 F CA 0.054 58.019 58.000 -0.059 0.000 1.307 53 F CB -1.073 37.886 39.000 -0.067 0.000 1.019 53 F HN 0.010 nan 8.300 nan 0.000 0.489 54 L N -0.121 121.138 121.223 0.060 0.000 2.046 54 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 54 L C 2.263 179.152 176.870 0.032 0.000 1.077 54 L CA 1.464 56.240 54.840 -0.107 0.000 0.747 54 L CB -0.914 40.867 42.059 -0.464 0.000 0.896 54 L HN -0.037 nan 8.230 nan 0.000 0.432 55 V N -0.024 119.987 119.914 0.162 0.000 2.295 55 V HA -0.271 3.847 4.120 -0.002 0.000 0.246 55 V C 2.797 178.916 176.094 0.042 0.000 1.049 55 V CA 1.615 64.060 62.300 0.243 0.000 1.024 55 V CB -1.474 30.534 31.823 0.309 0.000 0.648 55 V HN 0.581 nan 8.190 nan 0.000 0.447 56 A N -0.045 122.797 122.820 0.036 0.000 1.908 56 A HA -0.301 4.017 4.320 -0.002 0.000 0.218 56 A C 1.954 179.492 177.584 -0.078 0.000 1.181 56 A CA 2.324 54.341 52.037 -0.033 0.000 0.627 56 A CB -0.758 18.202 19.000 -0.067 0.000 0.818 56 A HN 0.549 nan 8.150 nan 0.000 0.445 57 D N -0.218 120.142 120.400 -0.067 0.000 2.092 57 D HA -0.055 4.583 4.640 -0.002 0.000 0.193 57 D C 2.277 178.507 176.300 -0.118 0.000 0.994 57 D CA 1.773 55.717 54.000 -0.093 0.000 0.828 57 D CB -0.318 40.442 40.800 -0.067 0.000 0.963 57 D HN 0.413 nan 8.370 nan 0.000 0.450 58 A N 0.095 122.842 122.820 -0.122 0.000 1.902 58 A HA -0.112 4.206 4.320 -0.002 0.000 0.217 58 A C 2.328 179.804 177.584 -0.179 0.000 1.181 58 A CA 0.934 52.855 52.037 -0.194 0.000 0.623 58 A CB -0.814 17.903 19.000 -0.472 0.000 0.818 58 A HN 0.232 nan 8.150 nan 0.000 0.443 59 L N -0.563 120.521 121.223 -0.231 0.000 2.046 59 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 59 L C 2.687 179.547 176.870 -0.017 0.000 1.077 59 L CA 2.038 56.828 54.840 -0.082 0.000 0.747 59 L CB -0.329 41.703 42.059 -0.046 0.000 0.896 59 L HN 0.537 nan 8.230 nan 0.000 0.432 60 K N -0.111 120.232 120.400 -0.094 0.000 2.057 60 K HA -0.259 4.060 4.320 -0.002 0.000 0.206 60 K C 2.151 178.609 176.600 -0.235 0.000 1.050 60 K CA 1.536 57.713 56.287 -0.184 0.000 0.935 60 K CB -0.068 32.276 32.500 -0.260 0.000 0.715 60 K HN 0.250 nan 8.250 nan 0.000 0.439 61 Q N -0.352 119.327 119.800 -0.201 0.000 2.050 61 Q HA -0.201 4.137 4.340 -0.002 0.000 0.202 61 Q C 2.022 177.924 176.000 -0.163 0.000 0.980 61 Q CA 1.545 57.216 55.803 -0.221 0.000 0.840 61 Q CB -0.003 28.564 28.738 -0.284 0.000 0.898 61 Q HN 0.528 nan 8.270 nan 0.000 0.424 62 H N -0.300 118.767 119.070 -0.006 0.000 2.389 62 H HA -0.018 4.537 4.556 -0.002 0.000 0.299 62 H C 2.186 177.581 175.328 0.112 0.000 1.081 62 H CA 1.291 57.381 56.048 0.070 0.000 1.345 62 H CB 0.178 29.998 29.762 0.097 0.000 1.393 62 H HN 0.242 nan 8.280 nan 0.000 0.520 63 R N -0.181 120.453 120.500 0.222 0.000 2.066 63 R HA -0.065 4.274 4.340 -0.002 0.000 0.232 63 R C 2.276 178.733 176.300 0.263 0.000 1.131 63 R CA 0.862 57.103 56.100 0.236 0.000 0.955 63 R CB -0.219 30.218 30.300 0.229 0.000 0.851 63 R HN 0.539 nan 8.270 nan 0.000 0.432 64 H N -0.332 118.770 119.070 0.053 0.000 2.319 64 H HA -0.131 4.423 4.556 -0.002 0.000 0.299 64 H C 2.332 177.704 175.328 0.073 0.000 1.092 64 H CA 1.253 57.327 56.048 0.043 0.000 1.302 64 H CB 0.037 29.803 29.762 0.006 0.000 1.373 64 H HN 0.145 nan 8.280 nan 0.000 0.497 65 R N 1.403 122.013 120.500 0.182 0.000 2.081 65 R HA -0.136 4.203 4.340 -0.002 0.000 0.235 65 R C 2.533 178.984 176.300 0.253 0.000 1.131 65 R CA 1.244 57.453 56.100 0.182 0.000 0.960 65 R CB -0.122 30.193 30.300 0.024 0.000 0.856 65 R HN 0.221 nan 8.270 nan 0.000 0.436 66 R N 0.464 121.087 120.500 0.205 0.000 2.080 66 R HA -0.177 4.162 4.340 -0.002 0.000 0.236 66 R C 1.339 177.708 176.300 0.115 0.000 1.137 66 R CA 2.307 58.491 56.100 0.140 0.000 0.943 66 R CB -0.399 29.959 30.300 0.096 0.000 0.846 66 R HN 0.244 nan 8.270 nan 0.000 0.431 67 D N 0.656 121.121 120.400 0.108 0.000 2.104 67 D HA -0.155 4.483 4.640 -0.002 0.000 0.194 67 D C 1.595 177.921 176.300 0.045 0.000 0.994 67 D CA 1.372 55.410 54.000 0.063 0.000 0.830 67 D CB -0.512 40.295 40.800 0.013 0.000 0.959 67 D HN 0.298 nan 8.370 nan 0.000 0.452 68 D N -0.100 120.341 120.400 0.069 0.000 2.117 68 D HA -0.098 4.540 4.640 -0.002 0.000 0.197 68 D C 2.260 178.527 176.300 -0.055 0.000 0.987 68 D CA 0.408 54.425 54.000 0.029 0.000 0.829 68 D CB -0.186 40.704 40.800 0.151 0.000 0.961 68 D HN 0.070 nan 8.370 nan 0.000 0.460 69 V N 1.029 120.965 119.914 0.038 0.000 2.358 69 V HA -0.204 3.915 4.120 -0.002 0.000 0.246 69 V C 2.511 178.614 176.094 0.016 0.000 1.047 69 V CA 0.989 63.307 62.300 0.031 0.000 1.035 69 V CB -0.361 31.590 31.823 0.213 0.000 0.658 69 V HN 0.186 nan 8.190 nan 0.000 0.452 70 I N -0.153 120.441 120.570 0.040 0.000 2.194 70 I HA -0.252 3.917 4.170 -0.002 0.000 0.246 70 I C 2.383 178.505 176.117 0.009 0.000 1.093 70 I CA 1.409 62.733 61.300 0.040 0.000 1.355 70 I CB -0.490 37.549 38.000 0.065 0.000 1.046 70 I HN 0.148 nan 8.210 nan 0.000 0.413 71 V N 0.422 120.330 119.914 -0.011 0.000 2.343 71 V HA -0.313 3.806 4.120 -0.002 0.000 0.247 71 V C 2.420 178.484 176.094 -0.050 0.000 1.051 71 V CA 2.016 64.299 62.300 -0.030 0.000 1.036 71 V CB -0.499 31.302 31.823 -0.038 0.000 0.654 71 V HN 0.387 nan 8.190 nan 0.000 0.451 72 M N -0.856 118.692 119.600 -0.086 0.000 2.117 72 M HA -0.147 4.332 4.480 -0.002 0.000 0.262 72 M C 2.173 178.444 176.300 -0.049 0.000 1.065 72 M CA 1.915 57.154 55.300 -0.102 0.000 1.114 72 M CB -0.507 31.983 32.600 -0.183 0.000 1.361 72 M HN 0.231 nan 8.290 nan 0.000 0.408 73 L N -0.777 120.430 121.223 -0.026 0.000 2.046 73 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 73 L C 2.594 179.461 176.870 -0.004 0.000 1.077 73 L CA 1.063 55.900 54.840 -0.005 0.000 0.747 73 L CB -0.615 41.451 42.059 0.012 0.000 0.896 73 L HN 0.259 nan 8.230 nan 0.000 0.432 74 S N -0.256 115.441 115.700 -0.004 0.000 2.382 74 S HA -0.159 4.310 4.470 -0.002 0.000 0.228 74 S C 2.188 176.783 174.600 -0.008 0.000 1.027 74 S CA 1.118 59.316 58.200 -0.002 0.000 0.991 74 S CB -0.280 62.919 63.200 -0.001 0.000 0.823 74 S HN 0.503 nan 8.310 nan 0.000 0.469 75 A N 1.910 124.721 122.820 -0.015 0.000 1.940 75 A HA -0.120 4.199 4.320 -0.002 0.000 0.219 75 A C 2.075 179.652 177.584 -0.012 0.000 1.176 75 A CA 1.253 53.280 52.037 -0.016 0.000 0.631 75 A CB -0.440 18.544 19.000 -0.026 0.000 0.814 75 A HN 0.430 nan 8.150 nan 0.000 0.446 76 R N -1.498 118.995 120.500 -0.011 0.000 2.280 76 R HA 0.083 4.421 4.340 -0.002 0.000 0.207 76 R C 1.381 177.680 176.300 -0.003 0.000 1.043 76 R CA 0.577 56.674 56.100 -0.006 0.000 1.006 76 R CB -0.281 30.016 30.300 -0.004 0.000 0.885 76 R HN 0.751 nan 8.270 nan 0.000 0.467 77 G N 0.632 109.430 108.800 -0.002 0.000 2.143 77 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.248 77 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.248 77 G C 0.020 174.921 174.900 0.001 0.000 0.991 77 G CA 0.091 45.190 45.100 -0.000 0.000 0.689 77 G HN 0.154 nan 8.290 nan 0.000 0.522 78 V N 1.498 121.413 119.914 0.002 0.000 2.407 78 V HA 0.621 4.740 4.120 -0.002 0.000 0.278 78 V C 1.090 177.190 176.094 0.010 0.000 1.037 78 V CA 0.113 62.416 62.300 0.005 0.000 0.900 78 V CB 1.536 33.362 31.823 0.005 0.000 0.983 78 V HN 0.719 nan 8.190 nan 0.000 0.459 79 T N 3.976 118.537 114.554 0.012 0.000 2.769 79 T HA 0.507 4.856 4.350 -0.002 0.000 0.293 79 T C 0.358 175.075 174.700 0.029 0.000 0.931 79 T CA -0.085 62.026 62.100 0.018 0.000 1.139 79 T CB 0.543 69.419 68.868 0.014 0.000 0.881 79 T HN 1.074 nan 8.240 nan 0.000 0.532 80 A N 6.600 129.445 122.820 0.042 0.000 2.498 80 A HA 0.481 4.799 4.320 -0.002 0.000 0.239 80 A C -1.700 175.936 177.584 0.088 0.000 1.068 80 A CA -1.208 50.870 52.037 0.068 0.000 0.766 80 A CB -0.656 18.396 19.000 0.087 0.000 1.003 80 A HN 0.808 nan 8.150 nan 0.000 0.497 81 P HA 0.185 nan 4.420 nan 0.000 0.265 81 P C -0.157 177.256 177.300 0.188 0.000 1.187 81 P CA 0.379 63.558 63.100 0.133 0.000 0.766 81 P CB 0.184 31.986 31.700 0.170 0.000 0.820 82 I N -0.780 119.810 120.570 0.033 0.000 2.793 82 I HA 0.747 4.915 4.170 -0.002 0.000 0.313 82 I C -0.048 175.806 176.117 -0.439 0.000 0.998 82 I CA -1.550 59.654 61.300 -0.159 0.000 1.140 82 I CB 1.746 39.690 38.000 -0.094 0.000 1.327 82 I HN 0.242 nan 8.210 nan 0.000 0.491 83 A N 3.165 125.492 122.820 -0.822 0.000 2.445 83 A HA 0.622 4.940 4.320 -0.002 0.000 0.242 83 A C 0.487 177.951 177.584 -0.201 0.000 1.075 83 A CA 0.013 51.774 52.037 -0.460 0.000 0.777 83 A CB -0.052 18.781 19.000 -0.278 0.000 1.013 83 A HN 1.123 nan 8.150 nan 0.000 0.493 84 A N 1.003 123.693 122.820 -0.217 0.000 2.366 84 A HA 0.522 4.840 4.320 -0.002 0.000 0.249 84 A C 1.446 178.814 177.584 -0.360 0.000 1.084 84 A CA 0.227 51.994 52.037 -0.450 0.000 0.794 84 A CB -0.090 18.314 19.000 -0.993 0.000 1.034 84 A HN 2.010 nan 8.150 nan 0.000 0.491 85 A N 0.842 123.492 122.820 -0.283 0.000 2.172 85 A HA 0.435 4.754 4.320 -0.002 0.000 0.216 85 A C 1.108 178.564 177.584 -0.214 0.000 1.154 85 A CA 1.454 53.392 52.037 -0.163 0.000 0.701 85 A CB -0.546 18.391 19.000 -0.105 0.000 0.789 85 A HN 2.156 nan 8.150 nan 0.000 0.465 86 G N -2.525 105.966 108.800 -0.515 0.000 2.655 86 G HA2 0.501 4.460 3.960 -0.002 0.000 0.296 86 G HA3 0.501 4.460 3.960 -0.002 0.000 0.296 86 G C -1.527 172.799 174.900 -0.956 0.000 1.485 86 G CA -0.599 44.088 45.100 -0.688 0.000 0.869 86 G HN 0.073 nan 8.290 nan 0.000 0.540 87 Y N -0.272 119.520 120.300 -0.847 0.000 2.499 87 Y HA 0.603 5.152 4.550 -0.002 0.000 0.347 87 Y C 0.232 176.040 175.900 -0.153 0.000 0.987 87 Y CA -0.958 56.882 58.100 -0.432 0.000 1.044 87 Y CB 2.649 40.871 38.460 -0.396 0.000 1.245 87 Y HN 0.559 nan 8.280 nan 0.000 0.461 88 Q N 2.511 122.352 119.800 0.067 0.000 2.295 88 Q HA 0.364 4.702 4.340 -0.002 0.000 0.259 88 Q C -1.399 174.664 176.000 0.105 0.000 0.976 88 Q CA 0.024 55.870 55.803 0.073 0.000 0.923 88 Q CB 0.375 29.131 28.738 0.031 0.000 1.185 88 Q HN 0.673 nan 8.270 nan 0.000 0.410 89 L N 6.856 128.143 121.223 0.106 0.000 2.461 89 L HA 0.210 4.548 4.340 -0.002 0.000 0.272 89 L C -1.143 175.739 176.870 0.021 0.000 1.197 89 L CA -1.374 53.506 54.840 0.067 0.000 0.836 89 L CB 0.439 42.525 42.059 0.045 0.000 1.105 89 L HN 0.750 nan 8.230 nan 0.000 0.477 90 P HA -0.040 nan 4.420 nan 0.000 0.237 90 P C -0.330 176.957 177.300 -0.021 0.000 1.178 90 P CA 0.903 63.993 63.100 -0.017 0.000 0.766 90 P CB 0.251 31.931 31.700 -0.034 0.000 0.876 91 M N -2.922 116.663 119.600 -0.026 0.000 2.520 91 M HA 0.425 4.904 4.480 -0.002 0.000 0.283 91 M C -1.247 175.040 176.300 -0.020 0.000 1.237 91 M CA -1.034 54.251 55.300 -0.025 0.000 0.885 91 M CB 2.208 34.786 32.600 -0.037 0.000 1.727 91 M HN -0.371 nan 8.290 nan 0.000 0.468 92 Q N 1.828 121.619 119.800 -0.015 0.000 2.373 92 Q HA 0.557 4.896 4.340 -0.002 0.000 0.255 92 Q C -0.489 175.499 176.000 -0.020 0.000 0.980 92 Q CA -0.491 55.305 55.803 -0.012 0.000 0.882 92 Q CB 1.999 30.734 28.738 -0.006 0.000 1.249 92 Q HN 0.664 nan 8.270 nan 0.000 0.438 93 V N -1.460 118.442 119.914 -0.020 0.000 2.925 93 V HA 0.681 4.800 4.120 -0.002 0.000 0.311 93 V C 0.036 176.121 176.094 -0.016 0.000 1.104 93 V CA -0.487 61.797 62.300 -0.026 0.000 0.954 93 V CB 1.974 33.771 31.823 -0.044 0.000 1.022 93 V HN 0.886 nan 8.190 nan 0.000 0.427 94 S N 0.178 115.871 115.700 -0.012 0.000 2.998 94 S HA 0.469 4.937 4.470 -0.002 0.000 0.256 94 S C 0.103 174.702 174.600 -0.001 0.000 0.970 94 S CA 0.141 58.338 58.200 -0.005 0.000 1.238 94 S CB 0.043 63.242 63.200 -0.002 0.000 1.170 94 S HN 1.037 nan 8.310 nan 0.000 0.663 95 S N 0.128 115.827 115.700 -0.002 0.000 2.556 95 S HA 0.767 5.236 4.470 -0.002 0.000 0.271 95 S C 0.943 175.551 174.600 0.013 0.000 1.135 95 S CA -0.182 58.023 58.200 0.007 0.000 0.858 95 S CB 1.640 64.844 63.200 0.008 0.000 1.114 95 S HN 0.458 nan 8.310 nan 0.000 0.468 96 A N 1.632 124.469 122.820 0.029 0.000 1.940 96 A HA 0.035 4.354 4.320 -0.002 0.000 0.219 96 A C 2.116 179.736 177.584 0.060 0.000 1.176 96 A CA 2.185 54.254 52.037 0.053 0.000 0.631 96 A CB -1.023 18.016 19.000 0.065 0.000 0.814 96 A HN 1.008 nan 8.150 nan 0.000 0.446 97 A N -0.087 122.760 122.820 0.045 0.000 1.898 97 A HA -0.155 4.163 4.320 -0.002 0.000 0.216 97 A C 1.760 179.358 177.584 0.023 0.000 1.181 97 A CA 1.749 53.814 52.037 0.046 0.000 0.620 97 A CB -0.541 18.479 19.000 0.034 0.000 0.819 97 A HN 0.450 nan 8.150 nan 0.000 0.442 98 D N 0.245 120.647 120.400 0.002 0.000 2.149 98 D HA -0.086 4.553 4.640 -0.002 0.000 0.198 98 D C 2.167 178.429 176.300 -0.062 0.000 0.990 98 D CA 1.466 55.451 54.000 -0.025 0.000 0.839 98 D CB -0.364 40.419 40.800 -0.027 0.000 0.948 98 D HN 0.440 nan 8.370 nan 0.000 0.460 99 A N 0.970 123.754 122.820 -0.061 0.000 1.930 99 A HA -0.010 4.309 4.320 -0.002 0.000 0.217 99 A C 2.324 179.760 177.584 -0.246 0.000 1.175 99 A CA 1.975 53.927 52.037 -0.142 0.000 0.627 99 A CB -0.579 18.375 19.000 -0.076 0.000 0.815 99 A HN 0.232 nan 8.150 nan 0.000 0.443 100 A N -0.170 122.612 122.820 -0.062 0.000 1.902 100 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 100 A C 2.254 179.795 177.584 -0.071 0.000 1.181 100 A CA 1.542 53.603 52.037 0.041 0.000 0.623 100 A CB -0.456 18.714 19.000 0.284 0.000 0.818 100 A HN 0.532 nan 8.150 nan 0.000 0.443 101 R N -1.243 119.225 120.500 -0.055 0.000 2.092 101 R HA -0.085 4.254 4.340 -0.002 0.000 0.231 101 R C 2.120 178.341 176.300 -0.132 0.000 1.119 101 R CA 1.369 57.434 56.100 -0.058 0.000 0.970 101 R CB -0.465 29.814 30.300 -0.035 0.000 0.864 101 R HN 0.518 nan 8.270 nan 0.000 0.440 102 L N 0.592 121.696 121.223 -0.199 0.000 2.056 102 L HA -0.043 4.296 4.340 -0.002 0.000 0.207 102 L C 2.198 178.834 176.870 -0.390 0.000 1.078 102 L CA 1.901 56.587 54.840 -0.256 0.000 0.749 102 L CB -0.580 41.324 42.059 -0.259 0.000 0.901 102 L HN 0.084 nan 8.230 nan 0.000 0.433 103 A N -0.901 121.564 122.820 -0.593 0.000 1.902 103 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 103 A C 2.258 179.600 177.584 -0.404 0.000 1.181 103 A CA 1.996 53.529 52.037 -0.838 0.000 0.623 103 A CB -1.175 16.835 19.000 -1.649 0.000 0.818 103 A HN 0.313 nan 8.150 nan 0.000 0.443 104 V N 0.279 120.068 119.914 -0.208 0.000 2.287 104 V HA -0.308 3.811 4.120 -0.002 0.000 0.248 104 V C 2.693 178.763 176.094 -0.041 0.000 1.053 104 V CA 2.459 64.747 62.300 -0.020 0.000 1.027 104 V CB -0.836 31.011 31.823 0.039 0.000 0.646 104 V HN 0.690 nan 8.190 nan 0.000 0.447 105 R N -0.407 120.040 120.500 -0.088 0.000 2.073 105 R HA -0.165 4.174 4.340 -0.002 0.000 0.234 105 R C 2.344 178.598 176.300 -0.078 0.000 1.134 105 R CA 2.034 58.091 56.100 -0.072 0.000 0.952 105 R CB -0.256 29.992 30.300 -0.086 0.000 0.850 105 R HN 0.447 nan 8.270 nan 0.000 0.433 106 M N 0.486 119.999 119.600 -0.146 0.000 2.086 106 M HA -0.150 4.329 4.480 -0.002 0.000 0.261 106 M C 2.057 178.342 176.300 -0.025 0.000 1.067 106 M CA 1.521 56.737 55.300 -0.140 0.000 1.116 106 M CB -0.316 32.108 32.600 -0.292 0.000 1.348 106 M HN 0.100 nan 8.290 nan 0.000 0.407 107 E N 0.655 120.869 120.200 0.023 0.000 2.077 107 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 107 E C 1.699 178.375 176.600 0.126 0.000 0.989 107 E CA 1.190 57.685 56.400 0.157 0.000 0.800 107 E CB -0.693 29.137 29.700 0.216 0.000 0.746 107 E HN 0.509 nan 8.360 nan 0.000 0.452 108 N N 1.423 120.168 118.700 0.074 0.000 2.104 108 N HA -0.140 4.599 4.740 -0.002 0.000 0.190 108 N C 1.423 176.966 175.510 0.055 0.000 1.024 108 N CA 1.168 54.256 53.050 0.063 0.000 0.853 108 N CB -0.412 38.098 38.487 0.038 0.000 1.008 108 N HN 0.145 nan 8.380 nan 0.000 0.424 109 D N -0.173 120.245 120.400 0.031 0.000 2.117 109 D HA -0.059 4.580 4.640 -0.002 0.000 0.197 109 D C 1.946 178.268 176.300 0.035 0.000 0.987 109 D CA 1.190 55.198 54.000 0.014 0.000 0.829 109 D CB -0.698 40.091 40.800 -0.019 0.000 0.961 109 D HN 0.335 nan 8.370 nan 0.000 0.460 110 G N 0.813 109.671 108.800 0.096 0.000 2.446 110 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.217 110 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.217 110 G C 1.737 176.805 174.900 0.280 0.000 1.168 110 G CA 1.424 46.648 45.100 0.207 0.000 0.771 110 G HN 0.401 nan 8.290 nan 0.000 0.551 111 A N 0.310 123.266 122.820 0.227 0.000 1.883 111 A HA -0.080 4.238 4.320 -0.002 0.000 0.217 111 A C 2.542 180.213 177.584 0.144 0.000 1.186 111 A CA 2.633 54.791 52.037 0.201 0.000 0.624 111 A CB -1.103 17.975 19.000 0.130 0.000 0.822 111 A HN 0.317 nan 8.150 nan 0.000 0.444 112 T N 0.235 114.837 114.554 0.080 0.000 2.746 112 T HA -0.023 4.326 4.350 -0.002 0.000 0.267 112 T C 2.204 176.907 174.700 0.005 0.000 1.039 112 T CA 1.644 63.768 62.100 0.039 0.000 1.142 112 T CB -0.463 68.415 68.868 0.018 0.000 0.866 112 T HN 0.621 nan 8.240 nan 0.000 0.444 113 A N 0.428 123.214 122.820 -0.056 0.000 1.902 113 A HA -0.067 4.252 4.320 -0.002 0.000 0.217 113 A C 2.066 179.485 177.584 -0.275 0.000 1.181 113 A CA 1.201 53.110 52.037 -0.213 0.000 0.623 113 A CB -1.111 17.677 19.000 -0.352 0.000 0.818 113 A HN 0.694 nan 8.150 nan 0.000 0.443 114 W N -0.538 120.793 121.300 0.053 0.000 2.402 114 W HA 0.004 4.663 4.660 -0.001 0.000 0.286 114 W C 2.484 179.026 176.519 0.039 0.000 1.221 114 W CA 1.067 58.443 57.345 0.051 0.000 1.257 114 W CB -0.023 29.457 29.460 0.033 0.000 1.120 114 W HN 0.266 nan 8.180 nan 0.000 0.551 115 R N 0.669 121.285 120.500 0.194 0.000 2.115 115 R HA -0.104 4.235 4.340 -0.002 0.000 0.230 115 R C 2.155 178.492 176.300 0.062 0.000 1.111 115 R CA 1.471 57.639 56.100 0.113 0.000 0.976 115 R CB -0.386 29.957 30.300 0.072 0.000 0.870 115 R HN 0.119 nan 8.270 nan 0.000 0.445 116 A N -0.020 122.830 122.820 0.051 0.000 2.014 116 A HA -0.027 4.291 4.320 -0.002 0.000 0.218 116 A C 2.085 179.726 177.584 0.095 0.000 1.163 116 A CA 0.986 53.054 52.037 0.051 0.000 0.652 116 A CB -0.083 18.964 19.000 0.079 0.000 0.808 116 A HN 0.203 nan 8.150 nan 0.000 0.449 117 V N -0.455 119.528 119.914 0.114 0.000 2.379 117 V HA -0.177 3.942 4.120 -0.002 0.000 0.245 117 V C 2.540 178.738 176.094 0.174 0.000 1.044 117 V CA 1.713 64.120 62.300 0.178 0.000 1.036 117 V CB -0.668 31.322 31.823 0.278 0.000 0.664 117 V HN 0.354 nan 8.190 nan 0.000 0.453 118 V N 0.487 120.499 119.914 0.162 0.000 2.287 118 V HA -0.308 3.811 4.120 -0.002 0.000 0.248 118 V C 2.450 178.555 176.094 0.017 0.000 1.053 118 V CA 2.320 64.680 62.300 0.099 0.000 1.027 118 V CB -0.783 31.089 31.823 0.081 0.000 0.646 118 V HN 0.651 nan 8.190 nan 0.000 0.447 119 E N -0.729 119.426 120.200 -0.075 0.000 2.077 119 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 119 E C 2.066 178.515 176.600 -0.251 0.000 0.989 119 E CA 1.439 57.701 56.400 -0.230 0.000 0.800 119 E CB -0.208 29.195 29.700 -0.496 0.000 0.746 119 E HN 0.696 nan 8.360 nan 0.000 0.452 120 H N -0.338 118.759 119.070 0.045 0.000 2.592 120 H HA 0.316 4.871 4.556 -0.002 0.000 0.265 120 H C 0.419 175.773 175.328 0.042 0.000 0.955 120 H CA 0.313 56.383 56.048 0.035 0.000 1.175 120 H CB 0.115 29.891 29.762 0.023 0.000 1.433 120 H HN 0.025 nan 8.280 nan 0.000 0.537 121 A N 1.629 124.537 122.820 0.146 0.000 2.520 121 A HA 0.011 4.330 4.320 -0.002 0.000 0.245 121 A C 1.207 178.844 177.584 0.088 0.000 1.072 121 A CA -0.101 52.007 52.037 0.119 0.000 0.761 121 A CB 0.438 19.514 19.000 0.127 0.000 1.004 121 A HN 0.386 nan 8.150 nan 0.000 0.499 122 E N 1.190 121.434 120.200 0.074 0.000 2.076 122 E HA -0.067 4.282 4.350 -0.002 0.000 0.190 122 E C 0.945 177.572 176.600 0.046 0.000 0.979 122 E CA 1.331 57.764 56.400 0.055 0.000 0.807 122 E CB -0.152 29.575 29.700 0.045 0.000 0.761 122 E HN 0.866 nan 8.360 nan 0.000 0.454 123 T N -2.030 112.551 114.554 0.046 0.000 2.909 123 T HA 0.482 4.830 4.350 -0.002 0.000 0.286 123 T C 1.101 175.830 174.700 0.047 0.000 1.002 123 T CA -0.147 61.977 62.100 0.039 0.000 1.074 123 T CB 1.920 70.806 68.868 0.031 0.000 0.984 123 T HN 0.016 nan 8.240 nan 0.000 0.495 124 A N 2.229 125.073 122.820 0.039 0.000 1.908 124 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 124 A C 2.058 179.673 177.584 0.052 0.000 1.181 124 A CA 1.717 53.778 52.037 0.041 0.000 0.627 124 A CB -0.977 18.041 19.000 0.030 0.000 0.818 124 A HN 0.934 nan 8.150 nan 0.000 0.445 125 D N 0.247 120.676 120.400 0.048 0.000 2.092 125 D HA -0.145 4.494 4.640 -0.002 0.000 0.193 125 D C 1.325 177.681 176.300 0.093 0.000 0.994 125 D CA 1.665 55.700 54.000 0.057 0.000 0.828 125 D CB -0.415 40.405 40.800 0.034 0.000 0.963 125 D HN 0.401 nan 8.370 nan 0.000 0.450 126 D N 0.029 120.479 120.400 0.082 0.000 2.183 126 D HA -0.044 4.594 4.640 -0.002 0.000 0.203 126 D C 2.155 178.565 176.300 0.184 0.000 0.969 126 D CA 0.432 54.505 54.000 0.121 0.000 0.842 126 D CB -0.111 40.737 40.800 0.081 0.000 0.957 126 D HN 0.173 nan 8.370 nan 0.000 0.484 127 R N 0.184 120.762 120.500 0.130 0.000 2.092 127 R HA -0.026 4.312 4.340 -0.002 0.000 0.231 127 R C 2.225 178.591 176.300 0.109 0.000 1.119 127 R CA 0.549 56.721 56.100 0.121 0.000 0.970 127 R CB -0.178 30.169 30.300 0.079 0.000 0.864 127 R HN 0.086 nan 8.270 nan 0.000 0.440 128 V N 0.541 120.513 119.914 0.095 0.000 2.453 128 V HA -0.214 3.905 4.120 -0.002 0.000 0.247 128 V C 1.843 177.967 176.094 0.050 0.000 1.048 128 V CA 1.468 63.802 62.300 0.058 0.000 1.049 128 V CB -0.503 31.347 31.823 0.046 0.000 0.672 128 V HN 0.211 nan 8.190 nan 0.000 0.457 129 F N 1.658 121.586 119.950 -0.037 0.000 2.095 129 F HA -0.203 4.323 4.527 -0.002 0.000 0.298 129 F C 2.315 178.015 175.800 -0.166 0.000 1.104 129 F CA 1.751 59.695 58.000 -0.092 0.000 1.232 129 F CB -0.451 38.515 39.000 -0.058 0.000 0.987 129 F HN 0.085 nan 8.300 nan 0.000 0.475 130 A N -0.200 122.716 122.820 0.159 0.000 1.902 130 A HA -0.207 4.111 4.320 -0.002 0.000 0.217 130 A C 2.361 179.919 177.584 -0.043 0.000 1.181 130 A CA 2.123 54.238 52.037 0.130 0.000 0.623 130 A CB -1.479 17.784 19.000 0.438 0.000 0.818 130 A HN 0.557 nan 8.150 nan 0.000 0.443 131 S N -0.658 115.028 115.700 -0.023 0.000 2.370 131 S HA -0.184 4.284 4.470 -0.002 0.000 0.226 131 S C 1.900 176.411 174.600 -0.148 0.000 1.033 131 S CA 2.193 60.364 58.200 -0.050 0.000 1.011 131 S CB -1.257 61.931 63.200 -0.020 0.000 0.852 131 S HN 0.491 nan 8.310 nan 0.000 0.457 132 T N 2.631 117.038 114.554 -0.245 0.000 2.684 132 T HA 0.033 4.382 4.350 -0.002 0.000 0.267 132 T C 2.223 176.661 174.700 -0.435 0.000 1.036 132 T CA 1.599 63.505 62.100 -0.323 0.000 1.148 132 T CB -0.955 67.684 68.868 -0.381 0.000 0.863 132 T HN 0.671 nan 8.240 nan 0.000 0.436 133 A N 1.229 123.629 122.820 -0.700 0.000 1.933 133 A HA 0.006 4.324 4.320 -0.002 0.000 0.218 133 A C 2.245 179.536 177.584 -0.489 0.000 1.175 133 A CA 1.323 52.826 52.037 -0.890 0.000 0.628 133 A CB -0.703 17.136 19.000 -1.936 0.000 0.814 133 A HN 0.430 nan 8.150 nan 0.000 0.444 134 L N -0.398 120.688 121.223 -0.227 0.000 2.027 134 L HA -0.073 4.265 4.340 -0.002 0.000 0.206 134 L C 2.293 179.152 176.870 -0.019 0.000 1.074 134 L CA 2.926 57.784 54.840 0.030 0.000 0.745 134 L CB -1.299 40.824 42.059 0.107 0.000 0.898 134 L HN 0.298 nan 8.230 nan 0.000 0.433 135 T N -0.197 114.312 114.554 -0.075 0.000 2.708 135 T HA -0.165 4.184 4.350 -0.002 0.000 0.266 135 T C 1.676 176.334 174.700 -0.069 0.000 1.037 135 T CA 1.755 63.819 62.100 -0.061 0.000 1.146 135 T CB -0.258 68.567 68.868 -0.072 0.000 0.865 135 T HN 0.487 nan 8.240 nan 0.000 0.435 136 E N 1.012 121.134 120.200 -0.129 0.000 2.118 136 E HA -0.110 4.239 4.350 -0.002 0.000 0.195 136 E C 2.548 179.118 176.600 -0.050 0.000 0.992 136 E CA 1.290 57.616 56.400 -0.123 0.000 0.804 136 E CB -0.141 29.429 29.700 -0.217 0.000 0.741 136 E HN 0.342 nan 8.360 nan 0.000 0.458 137 S N 0.720 116.410 115.700 -0.017 0.000 2.355 137 S HA -0.155 4.313 4.470 -0.002 0.000 0.222 137 S C 2.157 176.825 174.600 0.113 0.000 1.031 137 S CA 0.975 59.236 58.200 0.102 0.000 0.993 137 S CB -0.209 63.100 63.200 0.182 0.000 0.859 137 S HN 0.403 nan 8.310 nan 0.000 0.453 138 A N 1.136 124.001 122.820 0.075 0.000 1.902 138 A HA -0.050 4.269 4.320 -0.002 0.000 0.217 138 A C 2.350 179.973 177.584 0.066 0.000 1.181 138 A CA 1.516 53.594 52.037 0.069 0.000 0.623 138 A CB -0.946 18.081 19.000 0.045 0.000 0.818 138 A HN 0.335 nan 8.150 nan 0.000 0.443 139 V N -0.761 119.177 119.914 0.040 0.000 2.343 139 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 139 V C 2.565 178.701 176.094 0.070 0.000 1.051 139 V CA 2.302 64.621 62.300 0.032 0.000 1.036 139 V CB -0.582 31.239 31.823 -0.003 0.000 0.654 139 V HN 0.611 nan 8.190 nan 0.000 0.451 140 M N 0.542 120.208 119.600 0.110 0.000 2.117 140 M HA -0.045 4.433 4.480 -0.002 0.000 0.262 140 M C 2.131 178.627 176.300 0.326 0.000 1.065 140 M CA 2.029 57.459 55.300 0.216 0.000 1.114 140 M CB -0.978 31.783 32.600 0.268 0.000 1.361 140 M HN 0.280 nan 8.290 nan 0.000 0.408 141 A N -0.766 122.206 122.820 0.254 0.000 1.908 141 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 141 A C 2.258 179.961 177.584 0.199 0.000 1.181 141 A CA 2.776 54.953 52.037 0.233 0.000 0.627 141 A CB -1.700 17.391 19.000 0.151 0.000 0.818 141 A HN 0.682 nan 8.150 nan 0.000 0.445 142 T N -1.981 112.652 114.554 0.131 0.000 2.746 142 T HA -0.174 4.175 4.350 -0.002 0.000 0.267 142 T C 1.939 176.685 174.700 0.076 0.000 1.039 142 T CA 1.365 63.518 62.100 0.088 0.000 1.142 142 T CB -0.409 68.489 68.868 0.050 0.000 0.866 142 T HN 0.548 nan 8.240 nan 0.000 0.444 143 R N -0.311 120.223 120.500 0.056 0.000 2.096 143 R HA 0.018 4.357 4.340 -0.002 0.000 0.235 143 R C 2.187 178.438 176.300 -0.083 0.000 1.127 143 R CA 1.678 57.747 56.100 -0.052 0.000 0.968 143 R CB -0.371 29.854 30.300 -0.125 0.000 0.861 143 R HN 0.508 nan 8.270 nan 0.000 0.440 144 W N 0.577 121.910 121.300 0.056 0.000 2.584 144 W HA 0.057 4.717 4.660 -0.001 0.000 0.264 144 W C 2.008 178.549 176.519 0.037 0.000 1.264 144 W CA 0.129 57.509 57.345 0.059 0.000 1.306 144 W CB -0.122 29.388 29.460 0.083 0.000 1.110 144 W HN 0.146 nan 8.180 nan 0.000 0.606 145 N N 0.657 119.507 118.700 0.249 0.000 2.331 145 N HA -0.109 4.629 4.740 -0.002 0.000 0.180 145 N C 1.612 177.177 175.510 0.092 0.000 1.019 145 N CA 0.793 53.933 53.050 0.150 0.000 0.881 145 N CB 0.034 38.587 38.487 0.111 0.000 0.972 145 N HN 0.225 nan 8.380 nan 0.000 0.435 146 R N 0.257 120.793 120.500 0.059 0.000 2.236 146 R HA 0.019 4.358 4.340 -0.002 0.000 0.208 146 R C 2.038 178.345 176.300 0.012 0.000 1.036 146 R CA 0.314 56.426 56.100 0.018 0.000 1.001 146 R CB 0.048 30.340 30.300 -0.013 0.000 0.896 146 R HN 0.106 nan 8.270 nan 0.000 0.464 147 V N 2.563 122.498 119.914 0.034 0.000 2.307 147 V HA -0.137 3.981 4.120 -0.002 0.000 0.245 147 V C 1.684 177.832 176.094 0.090 0.000 1.045 147 V CA 1.399 63.731 62.300 0.053 0.000 1.024 147 V CB -0.465 31.420 31.823 0.104 0.000 0.651 147 V HN 0.241 nan 8.190 nan 0.000 0.449 148 L N 0.000 121.295 121.223 0.120 0.000 2.949 148 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 148 L CA 0.000 54.891 54.840 0.085 0.000 0.813 148 L CB 0.000 42.113 42.059 0.090 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502