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 3ihz_1_B DATA FIRST_RESID 6 DATA SEQUENCE LEQVHLTEDG GVVKTILRKG EGGEENAPKK GNEVTVHYVG KLESSGKVFD DATA SEQUENCE SSRERNVPFK FHLGQGEVIK GWDICVASMT KNEKCSVRLD SKYGYGEEGC DATA SEQUENCE GESIPGNSVL IFEIELISFR E 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.881 176.870 0.018 0.000 1.165 6 L CA 0.000 54.848 54.840 0.013 0.000 0.813 6 L CB 0.000 42.066 42.059 0.012 0.000 0.961 7 E N 1.072 121.284 120.200 0.019 0.000 2.366 7 E HA 0.348 4.700 4.350 0.003 0.000 0.266 7 E C -0.869 175.753 176.600 0.037 0.000 1.051 7 E CA -0.591 55.825 56.400 0.026 0.000 0.884 7 E CB 0.894 30.607 29.700 0.022 0.000 1.006 7 E HN 0.279 nan 8.360 nan 0.000 0.417 8 Q N 1.197 121.034 119.800 0.061 0.000 2.256 8 Q HA 0.279 4.620 4.340 0.003 0.000 0.254 8 Q C -1.359 174.718 176.000 0.130 0.000 0.916 8 Q CA -0.340 55.515 55.803 0.087 0.000 0.932 8 Q CB 1.414 30.237 28.738 0.142 0.000 1.207 8 Q HN 0.296 nan 8.270 nan 0.000 0.426 9 V N 4.582 124.550 119.914 0.090 0.000 2.328 9 V HA 0.244 4.365 4.120 0.003 0.000 0.278 9 V C -0.273 175.885 176.094 0.107 0.000 1.021 9 V CA -0.708 61.651 62.300 0.098 0.000 0.838 9 V CB 0.813 32.657 31.823 0.034 0.000 0.999 9 V HN 0.780 nan 8.190 nan 0.000 0.447 10 H N 5.361 124.415 119.070 -0.028 0.000 2.690 10 H HA 0.313 4.871 4.556 0.003 0.000 0.314 10 H C 0.305 175.603 175.328 -0.051 0.000 1.069 10 H CA -0.230 55.794 56.048 -0.039 0.000 1.436 10 H CB 1.878 31.623 29.762 -0.027 0.000 1.462 10 H HN 0.529 nan 8.280 nan 0.000 0.511 11 L N 2.334 123.545 121.223 -0.020 0.000 2.693 11 L HA 0.082 4.423 4.340 0.003 0.000 0.235 11 L C 0.678 177.508 176.870 -0.067 0.000 1.127 11 L CA 0.174 54.984 54.840 -0.049 0.000 0.914 11 L CB 0.524 42.526 42.059 -0.095 0.000 1.193 11 L HN 0.588 nan 8.230 nan 0.000 0.502 12 T N -5.520 108.993 114.554 -0.069 0.000 2.883 12 T HA 0.300 4.651 4.350 0.003 0.000 0.296 12 T C 0.435 175.158 174.700 0.037 0.000 1.117 12 T CA -0.714 61.360 62.100 -0.042 0.000 1.006 12 T CB 1.910 70.697 68.868 -0.135 0.000 1.191 12 T HN -0.007 nan 8.240 nan 0.000 0.508 13 E N 0.144 120.378 120.200 0.056 0.000 2.481 13 E HA -0.010 4.342 4.350 0.003 0.000 0.195 13 E C 0.412 177.065 176.600 0.089 0.000 1.047 13 E CA 0.718 57.159 56.400 0.069 0.000 0.867 13 E CB 0.025 29.755 29.700 0.051 0.000 0.858 13 E HN 0.768 nan 8.360 nan 0.000 0.513 14 D N -0.971 119.492 120.400 0.104 0.000 2.363 14 D HA 0.082 4.723 4.640 0.003 0.000 0.214 14 D C 1.246 177.617 176.300 0.119 0.000 1.093 14 D CA 0.393 54.463 54.000 0.117 0.000 0.837 14 D CB 0.322 41.211 40.800 0.148 0.000 0.948 14 D HN 0.097 nan 8.370 nan 0.000 0.507 15 G N -0.173 108.698 108.800 0.119 0.000 2.189 15 G HA2 -0.283 3.678 3.960 0.003 0.000 0.267 15 G HA3 -0.283 3.678 3.960 0.003 0.000 0.267 15 G C 1.179 176.060 174.900 -0.033 0.000 0.975 15 G CA 0.290 45.430 45.100 0.067 0.000 0.644 15 G HN 0.686 nan 8.290 nan 0.000 0.537 16 G N -1.114 107.688 108.800 0.003 0.000 2.712 16 G HA2 0.379 4.341 3.960 0.003 0.000 0.212 16 G HA3 0.379 4.341 3.960 0.003 0.000 0.212 16 G C 0.389 175.177 174.900 -0.186 0.000 1.142 16 G CA 1.115 46.245 45.100 0.050 0.000 0.789 16 G HN 1.133 nan 8.290 nan 0.000 0.535 17 V N 0.980 120.692 119.914 -0.337 0.000 2.419 17 V HA 0.445 4.566 4.120 0.003 0.000 0.287 17 V C -0.979 174.956 176.094 -0.265 0.000 1.017 17 V CA -0.676 61.435 62.300 -0.316 0.000 0.844 17 V CB 1.970 33.528 31.823 -0.443 0.000 1.011 17 V HN -0.096 nan 8.190 nan 0.000 0.429 18 V N 4.753 124.533 119.914 -0.223 0.000 2.525 18 V HA 0.483 4.605 4.120 0.003 0.000 0.299 18 V C -0.175 175.841 176.094 -0.131 0.000 1.034 18 V CA -0.852 61.285 62.300 -0.272 0.000 0.863 18 V CB 2.057 33.640 31.823 -0.399 0.000 0.999 18 V HN 0.812 nan 8.190 nan 0.000 0.423 19 K N 2.767 123.112 120.400 -0.092 0.000 2.213 19 K HA 0.595 4.916 4.320 0.003 0.000 0.270 19 K C -0.570 176.017 176.600 -0.022 0.000 1.002 19 K CA -0.293 55.965 56.287 -0.049 0.000 0.868 19 K CB 1.309 33.779 32.500 -0.050 0.000 1.093 19 K HN 0.702 nan 8.250 nan 0.000 0.454 20 T N 5.219 119.766 114.554 -0.011 0.000 2.758 20 T HA 0.352 4.704 4.350 0.003 0.000 0.285 20 T C 0.200 174.901 174.700 0.002 0.000 0.981 20 T CA -0.535 61.566 62.100 0.002 0.000 0.965 20 T CB 0.363 69.236 68.868 0.007 0.000 0.927 20 T HN 0.464 nan 8.240 nan 0.000 0.448 21 I N 4.666 125.238 120.570 0.003 0.000 2.379 21 I HA 0.130 4.302 4.170 0.003 0.000 0.290 21 I C 1.107 177.229 176.117 0.007 0.000 1.063 21 I CA -0.157 61.145 61.300 0.003 0.000 1.351 21 I CB 0.895 38.897 38.000 0.003 0.000 1.410 21 I HN 0.614 nan 8.210 nan 0.000 0.505 22 L N 5.691 126.919 121.223 0.008 0.000 2.200 22 L HA 0.184 4.525 4.340 0.003 0.000 0.200 22 L C 1.267 178.143 176.870 0.010 0.000 1.072 22 L CA 0.540 55.386 54.840 0.010 0.000 0.787 22 L CB -0.130 41.936 42.059 0.012 0.000 0.957 22 L HN 0.534 nan 8.230 nan 0.000 0.459 23 R N 1.144 121.651 120.500 0.011 0.000 2.435 23 R HA 0.205 4.547 4.340 0.003 0.000 0.308 23 R C -0.722 175.585 176.300 0.012 0.000 0.975 23 R CA -0.616 55.491 56.100 0.012 0.000 0.867 23 R CB 1.228 31.537 30.300 0.015 0.000 1.171 23 R HN -0.167 nan 8.270 nan 0.000 0.470 24 K N 2.162 122.568 120.400 0.011 0.000 2.485 24 K HA 0.073 4.395 4.320 0.003 0.000 0.277 24 K C 0.182 176.791 176.600 0.015 0.000 0.990 24 K CA 0.513 56.807 56.287 0.011 0.000 0.994 24 K CB 0.959 33.464 32.500 0.009 0.000 0.906 24 K HN 0.849 nan 8.250 nan 0.000 0.488 25 G N 2.465 111.275 108.800 0.017 0.000 2.510 25 G HA2 0.173 4.134 3.960 0.003 0.000 0.280 25 G HA3 0.173 4.134 3.960 0.003 0.000 0.280 25 G C -0.586 174.329 174.900 0.025 0.000 1.386 25 G CA -0.441 44.674 45.100 0.025 0.000 1.047 25 G HN 0.635 nan 8.290 nan 0.000 0.527 26 E N -0.936 119.283 120.200 0.033 0.000 2.374 26 E HA 0.407 4.759 4.350 0.003 0.000 0.260 26 E C 0.602 177.220 176.600 0.031 0.000 1.101 26 E CA -0.132 56.285 56.400 0.028 0.000 0.907 26 E CB 0.958 30.676 29.700 0.030 0.000 1.014 26 E HN 0.469 nan 8.360 nan 0.000 0.427 27 G N -0.148 108.666 108.800 0.023 0.000 2.547 27 G HA2 0.558 4.519 3.960 0.003 0.000 0.291 27 G HA3 0.558 4.519 3.960 0.003 0.000 0.291 27 G C -0.042 174.874 174.900 0.028 0.000 1.211 27 G CA 0.002 45.115 45.100 0.022 0.000 0.950 27 G HN 0.704 nan 8.290 nan 0.000 0.504 28 G N -0.890 107.925 108.800 0.025 0.000 2.712 28 G HA2 -0.061 3.900 3.960 0.003 0.000 0.686 28 G HA3 -0.061 3.900 3.960 0.003 0.000 0.686 28 G C 0.317 175.240 174.900 0.038 0.000 1.181 28 G CA 0.134 45.250 45.100 0.027 0.000 0.762 28 G HN 0.547 nan 8.290 nan 0.000 0.641 29 E N 0.517 120.737 120.200 0.032 0.000 2.204 29 E HA -0.097 4.255 4.350 0.003 0.000 0.194 29 E C 2.442 179.085 176.600 0.072 0.000 0.989 29 E CA 1.346 57.768 56.400 0.036 0.000 0.824 29 E CB -0.019 29.693 29.700 0.021 0.000 0.756 29 E HN 0.838 nan 8.360 nan 0.000 0.477 30 E N 0.225 120.472 120.200 0.078 0.000 2.516 30 E HA -0.123 4.229 4.350 0.003 0.000 0.199 30 E C 0.466 177.191 176.600 0.208 0.000 1.069 30 E CA 0.556 57.023 56.400 0.113 0.000 0.876 30 E CB -0.041 29.692 29.700 0.055 0.000 0.843 30 E HN 0.083 nan 8.360 nan 0.000 0.530 31 N N 0.581 119.403 118.700 0.203 0.000 2.187 31 N HA 0.181 4.923 4.740 0.003 0.000 0.212 31 N C -0.489 175.212 175.510 0.319 0.000 1.152 31 N CA 0.312 53.536 53.050 0.290 0.000 0.872 31 N CB 1.330 39.899 38.487 0.137 0.000 1.025 31 N HN 0.180 nan 8.380 nan 0.000 0.514 32 A N 1.980 124.877 122.820 0.128 0.000 2.318 32 A HA 0.603 4.925 4.320 0.003 0.000 0.324 32 A C -2.429 174.819 177.584 -0.559 0.000 1.170 32 A CA -1.379 50.569 52.037 -0.149 0.000 0.810 32 A CB 1.364 20.306 19.000 -0.095 0.000 1.198 32 A HN -0.112 nan 8.150 nan 0.000 0.484 33 P HA 0.341 nan 4.420 nan 0.000 0.276 33 P C -0.918 176.073 177.300 -0.514 0.000 1.244 33 P CA -0.159 62.174 63.100 -1.279 0.000 0.801 33 P CB 0.959 31.987 31.700 -1.119 0.000 1.006 34 K N 0.566 120.761 120.400 -0.342 0.000 2.281 34 K HA 0.320 4.642 4.320 0.003 0.000 0.242 34 K C 0.109 176.637 176.600 -0.119 0.000 0.971 34 K CA -1.129 55.057 56.287 -0.168 0.000 0.834 34 K CB 1.706 34.151 32.500 -0.092 0.000 1.181 34 K HN 0.355 nan 8.250 nan 0.000 0.435 35 K N 0.609 120.967 120.400 -0.070 0.000 2.504 35 K HA -0.149 4.173 4.320 0.003 0.000 0.278 35 K C 0.654 177.245 176.600 -0.015 0.000 1.025 35 K CA 1.684 57.951 56.287 -0.034 0.000 1.093 35 K CB -0.194 32.298 32.500 -0.014 0.000 0.873 35 K HN 0.853 nan 8.250 nan 0.000 0.483 36 G N 2.994 111.799 108.800 0.009 0.000 2.241 36 G HA2 -0.294 3.668 3.960 0.003 0.000 0.244 36 G HA3 -0.294 3.668 3.960 0.003 0.000 0.244 36 G C 0.008 174.973 174.900 0.107 0.000 0.998 36 G CA 0.233 45.364 45.100 0.051 0.000 0.621 36 G HN 0.786 nan 8.290 nan 0.000 0.519 37 N N 1.103 119.817 118.700 0.022 0.000 2.416 37 N HA 0.322 5.064 4.740 0.003 0.000 0.246 37 N C 0.029 175.486 175.510 -0.087 0.000 1.260 37 N CA 0.085 53.145 53.050 0.017 0.000 0.897 37 N CB 0.537 39.001 38.487 -0.039 0.000 1.110 37 N HN 0.472 nan 8.380 nan 0.000 0.439 38 E N 1.743 121.840 120.200 -0.171 0.000 2.259 38 E HA 0.174 4.526 4.350 0.003 0.000 0.281 38 E C -0.749 175.665 176.600 -0.310 0.000 1.037 38 E CA -0.725 55.367 56.400 -0.514 0.000 0.854 38 E CB 0.735 30.137 29.700 -0.498 0.000 1.051 38 E HN 0.323 nan 8.360 nan 0.000 0.409 39 V N 1.455 121.090 119.914 -0.464 0.000 2.769 39 V HA 0.637 4.759 4.120 0.003 0.000 0.312 39 V C -0.267 175.695 176.094 -0.220 0.000 1.058 39 V CA -0.669 61.458 62.300 -0.288 0.000 0.952 39 V CB 1.915 33.499 31.823 -0.398 0.000 1.019 39 V HN 0.590 nan 8.190 nan 0.000 0.445 40 T N 3.484 118.000 114.554 -0.064 0.000 2.809 40 T HA 0.710 5.062 4.350 0.003 0.000 0.284 40 T C -0.323 174.423 174.700 0.077 0.000 0.992 40 T CA -0.292 61.801 62.100 -0.011 0.000 0.957 40 T CB 1.217 70.066 68.868 -0.032 0.000 0.942 40 T HN 1.380 nan 8.240 nan 0.000 0.439 41 V N 0.717 120.747 119.914 0.194 0.000 3.040 41 V HA 0.698 4.819 4.120 0.003 0.000 0.312 41 V C -1.111 175.148 176.094 0.274 0.000 1.115 41 V CA -0.972 61.483 62.300 0.259 0.000 0.998 41 V CB 2.194 34.240 31.823 0.373 0.000 1.042 41 V HN 0.786 nan 8.190 nan 0.000 0.433 42 H N 1.923 121.159 119.070 0.276 0.000 2.492 42 H HA 0.740 5.297 4.556 0.003 0.000 0.345 42 H C -1.224 174.300 175.328 0.327 0.000 1.136 42 H CA 0.040 56.240 56.048 0.253 0.000 1.202 42 H CB 1.812 31.647 29.762 0.120 0.000 1.524 42 H HN 0.933 nan 8.280 nan 0.000 0.506 43 Y N -0.691 119.839 120.300 0.384 0.000 2.597 43 Y HA 0.613 5.165 4.550 0.002 0.000 0.340 43 Y C -1.852 174.189 175.900 0.235 0.000 1.097 43 Y CA -1.021 57.269 58.100 0.317 0.000 1.037 43 Y CB 0.847 39.611 38.460 0.507 0.000 1.305 43 Y HN 0.182 nan 8.280 nan 0.000 0.463 44 V N 1.989 122.085 119.914 0.304 0.000 2.525 44 V HA 0.771 4.892 4.120 0.003 0.000 0.299 44 V C -0.057 176.060 176.094 0.038 0.000 1.034 44 V CA -0.412 61.925 62.300 0.062 0.000 0.863 44 V CB 1.542 33.340 31.823 -0.042 0.000 0.999 44 V HN 1.171 nan 8.190 nan 0.000 0.423 45 G N 4.149 112.776 108.800 -0.288 0.000 2.416 45 G HA2 0.749 4.710 3.960 0.003 0.000 0.324 45 G HA3 0.749 4.710 3.960 0.003 0.000 0.324 45 G C -0.752 173.307 174.900 -1.400 0.000 1.194 45 G CA -0.577 43.839 45.100 -1.140 0.000 0.922 45 G HN 0.785 nan 8.290 nan 0.000 0.467 46 K N 1.666 121.589 120.400 -0.794 0.000 2.480 46 K HA 0.622 4.943 4.320 0.003 0.000 0.258 46 K C -1.003 175.655 176.600 0.097 0.000 0.990 46 K CA -1.066 55.017 56.287 -0.340 0.000 0.857 46 K CB 1.897 34.281 32.500 -0.193 0.000 1.384 46 K HN 0.313 nan 8.250 nan 0.000 0.446 47 L N 2.139 123.481 121.223 0.198 0.000 2.380 47 L HA 0.128 4.469 4.340 0.003 0.000 0.273 47 L C 1.713 178.626 176.870 0.072 0.000 1.138 47 L CA -0.160 54.775 54.840 0.159 0.000 0.832 47 L CB 1.019 43.144 42.059 0.109 0.000 1.124 47 L HN 0.952 nan 8.230 nan 0.000 0.454 48 E N 1.350 121.589 120.200 0.064 0.000 2.077 48 E HA -0.223 4.129 4.350 0.003 0.000 0.193 48 E C 1.910 178.528 176.600 0.031 0.000 0.989 48 E CA 1.694 58.119 56.400 0.041 0.000 0.800 48 E CB 0.259 29.986 29.700 0.045 0.000 0.746 48 E HN 0.843 nan 8.360 nan 0.000 0.452 49 S N -0.039 115.680 115.700 0.032 0.000 2.368 49 S HA -0.134 4.338 4.470 0.003 0.000 0.224 49 S C 2.165 176.775 174.600 0.018 0.000 1.029 49 S CA 1.398 59.611 58.200 0.022 0.000 0.988 49 S CB -0.191 63.020 63.200 0.019 0.000 0.838 49 S HN 0.311 nan 8.310 nan 0.000 0.462 50 S N -0.308 115.405 115.700 0.021 0.000 2.505 50 S HA 0.502 4.973 4.470 0.003 0.000 0.216 50 S C 1.638 176.245 174.600 0.011 0.000 1.018 50 S CA 0.537 58.745 58.200 0.015 0.000 0.911 50 S CB -0.183 63.027 63.200 0.017 0.000 0.818 50 S HN 1.513 nan 8.310 nan 0.000 0.497 51 G N 1.524 110.332 108.800 0.013 0.000 2.162 51 G HA2 -0.260 3.701 3.960 0.003 0.000 0.260 51 G HA3 -0.260 3.701 3.960 0.003 0.000 0.260 51 G C -0.123 174.770 174.900 -0.011 0.000 0.976 51 G CA 0.324 45.423 45.100 -0.002 0.000 0.655 51 G HN 0.588 nan 8.290 nan 0.000 0.533 52 K N 0.314 120.719 120.400 0.008 0.000 2.205 52 K HA 0.513 4.835 4.320 0.003 0.000 0.279 52 K C 0.442 177.033 176.600 -0.014 0.000 1.027 52 K CA -0.706 55.582 56.287 0.002 0.000 0.932 52 K CB 2.218 34.730 32.500 0.021 0.000 1.032 52 K HN 0.016 nan 8.250 nan 0.000 0.466 53 V N 5.265 125.134 119.914 -0.075 0.000 2.508 53 V HA -0.002 4.119 4.120 0.003 0.000 0.281 53 V C 0.628 176.644 176.094 -0.129 0.000 1.041 53 V CA 0.137 62.319 62.300 -0.197 0.000 1.016 53 V CB -0.098 31.616 31.823 -0.181 0.000 0.984 53 V HN 0.739 nan 8.190 nan 0.000 0.478 54 F N 1.176 121.087 119.950 -0.065 0.000 2.717 54 F HA 0.572 5.100 4.527 0.002 0.000 0.297 54 F C 0.343 176.131 175.800 -0.020 0.000 1.113 54 F CA -0.506 57.460 58.000 -0.057 0.000 1.319 54 F CB 0.354 39.303 39.000 -0.085 0.000 1.097 54 F HN 0.482 nan 8.300 nan 0.000 0.595 55 D N -0.162 120.085 120.400 -0.256 0.000 2.787 55 D HA 0.390 5.032 4.640 0.003 0.000 0.215 55 D C -1.660 174.575 176.300 -0.109 0.000 1.246 55 D CA -0.201 53.802 54.000 0.004 0.000 0.798 55 D CB 2.068 43.068 40.800 0.334 0.000 1.649 55 D HN 0.021 nan 8.370 nan 0.000 0.507 56 S N 1.424 117.011 115.700 -0.187 0.000 2.649 56 S HA 0.396 4.867 4.470 0.003 0.000 0.274 56 S C 0.783 175.121 174.600 -0.438 0.000 1.176 56 S CA 0.121 58.096 58.200 -0.375 0.000 0.988 56 S CB 0.944 64.009 63.200 -0.224 0.000 1.071 56 S HN 0.473 nan 8.310 nan 0.000 0.478 57 S N 4.836 120.077 115.700 -0.765 0.000 2.428 57 S HA -0.026 4.446 4.470 0.003 0.000 0.230 57 S C 1.655 176.250 174.600 -0.009 0.000 1.014 57 S CA 0.250 58.295 58.200 -0.259 0.000 0.957 57 S CB -0.304 62.858 63.200 -0.062 0.000 0.784 57 S HN 0.772 nan 8.310 nan 0.000 0.499 58 R N 1.027 121.426 120.500 -0.168 0.000 2.092 58 R HA -0.017 4.324 4.340 0.003 0.000 0.231 58 R C 2.447 178.660 176.300 -0.145 0.000 1.119 58 R CA 1.489 57.420 56.100 -0.283 0.000 0.970 58 R CB -0.369 29.735 30.300 -0.326 0.000 0.864 58 R HN 0.493 nan 8.270 nan 0.000 0.440 59 E N 1.314 121.441 120.200 -0.122 0.000 2.153 59 E HA -0.153 4.199 4.350 0.003 0.000 0.194 59 E C 1.669 178.246 176.600 -0.038 0.000 0.988 59 E CA 1.402 57.755 56.400 -0.078 0.000 0.811 59 E CB 0.053 29.704 29.700 -0.082 0.000 0.746 59 E HN 0.193 nan 8.360 nan 0.000 0.466 60 R N -0.308 120.180 120.500 -0.020 0.000 2.236 60 R HA 0.045 4.387 4.340 0.003 0.000 0.208 60 R C 0.725 177.056 176.300 0.052 0.000 1.036 60 R CA 0.743 56.856 56.100 0.022 0.000 1.001 60 R CB -0.265 30.060 30.300 0.041 0.000 0.896 60 R HN 0.150 nan 8.270 nan 0.000 0.464 61 N N -0.577 118.162 118.700 0.066 0.000 2.782 61 N HA -0.146 4.596 4.740 0.003 0.000 0.251 61 N C -1.730 173.880 175.510 0.167 0.000 1.101 61 N CA 0.799 53.906 53.050 0.095 0.000 0.764 61 N CB -0.779 37.736 38.487 0.047 0.000 1.122 61 N HN 0.001 nan 8.380 nan 0.000 0.561 62 V N 0.586 120.631 119.914 0.218 0.000 2.668 62 V HA 0.553 4.675 4.120 0.003 0.000 0.304 62 V C -2.101 174.053 176.094 0.100 0.000 1.071 62 V CA -1.223 61.165 62.300 0.147 0.000 0.894 62 V CB 2.240 34.127 31.823 0.108 0.000 1.008 62 V HN -0.006 nan 8.190 nan 0.000 0.425 63 P HA 0.242 nan 4.420 nan 0.000 0.272 63 P C -1.036 176.330 177.300 0.110 0.000 1.240 63 P CA -0.202 62.708 63.100 -0.318 0.000 0.791 63 P CB 0.829 32.298 31.700 -0.384 0.000 0.978 64 F N 1.664 121.676 119.950 0.104 0.000 2.443 64 F HA 0.413 4.941 4.527 0.002 0.000 0.335 64 F C -0.067 175.880 175.800 0.245 0.000 1.104 64 F CA -0.597 57.551 58.000 0.246 0.000 1.013 64 F CB 1.316 40.606 39.000 0.484 0.000 1.136 64 F HN 0.070 nan 8.300 nan 0.000 0.470 65 K N 7.218 127.323 120.400 -0.492 0.000 2.259 65 K HA 0.571 4.893 4.320 0.003 0.000 0.252 65 K C -1.434 174.797 176.600 -0.615 0.000 0.936 65 K CA -0.643 55.380 56.287 -0.440 0.000 0.810 65 K CB 2.573 34.916 32.500 -0.261 0.000 1.143 65 K HN 0.692 nan 8.250 nan 0.000 0.427 66 F N -1.642 117.981 119.950 -0.546 0.000 2.741 66 F HA 0.399 4.928 4.527 0.002 0.000 0.313 66 F C -1.196 174.433 175.800 -0.284 0.000 1.153 66 F CA -1.235 56.545 58.000 -0.368 0.000 0.931 66 F CB 0.956 39.803 39.000 -0.256 0.000 1.335 66 F HN 0.398 nan 8.300 nan 0.000 0.460 67 H N 1.910 120.969 119.070 -0.018 0.000 2.562 67 H HA 0.487 5.045 4.556 0.002 0.000 0.314 67 H C -0.554 174.734 175.328 -0.065 0.000 1.079 67 H CA -0.467 55.514 56.048 -0.113 0.000 1.349 67 H CB 1.497 31.248 29.762 -0.019 0.000 1.432 67 H HN 0.721 nan 8.280 nan 0.000 0.479 68 L N 2.718 123.842 121.223 -0.164 0.000 2.416 68 L HA 0.295 4.636 4.340 0.003 0.000 0.272 68 L C 1.124 178.048 176.870 0.090 0.000 1.161 68 L CA 1.186 55.991 54.840 -0.058 0.000 0.845 68 L CB 0.080 42.024 42.059 -0.191 0.000 1.119 68 L HN 0.952 nan 8.230 nan 0.000 0.464 69 G N 3.074 111.974 108.800 0.166 0.000 2.137 69 G HA2 -0.221 3.741 3.960 0.003 0.000 0.237 69 G HA3 -0.221 3.741 3.960 0.003 0.000 0.237 69 G C 0.568 175.527 174.900 0.099 0.000 1.002 69 G CA 0.409 45.573 45.100 0.107 0.000 0.702 69 G HN 0.619 nan 8.290 nan 0.000 0.515 70 Q N -0.555 119.327 119.800 0.137 0.000 2.247 70 Q HA 0.343 4.685 4.340 0.003 0.000 0.211 70 Q C 1.856 177.905 176.000 0.081 0.000 0.861 70 Q CA 0.867 56.730 55.803 0.101 0.000 0.949 70 Q CB 0.668 29.477 28.738 0.119 0.000 1.115 70 Q HN 1.627 nan 8.270 nan 0.000 0.507 71 G N 1.803 110.655 108.800 0.086 0.000 2.160 71 G HA2 -0.334 3.627 3.960 0.003 0.000 0.251 71 G HA3 -0.334 3.627 3.960 0.003 0.000 0.251 71 G C 0.657 175.572 174.900 0.026 0.000 1.008 71 G CA 0.715 45.840 45.100 0.042 0.000 0.724 71 G HN 0.421 nan 8.290 nan 0.000 0.514 72 E N -0.973 119.270 120.200 0.072 0.000 2.418 72 E HA 0.222 4.574 4.350 0.003 0.000 0.197 72 E C 1.412 177.978 176.600 -0.057 0.000 1.026 72 E CA 1.034 57.470 56.400 0.060 0.000 0.862 72 E CB 0.165 29.976 29.700 0.184 0.000 0.799 72 E HN 0.902 nan 8.360 nan 0.000 0.518 73 V N -1.805 118.020 119.914 -0.148 0.000 3.167 73 V HA 0.399 4.521 4.120 0.003 0.000 0.310 73 V C 0.150 176.071 176.094 -0.289 0.000 1.207 73 V CA -1.530 60.552 62.300 -0.364 0.000 1.059 73 V CB 1.255 32.676 31.823 -0.670 0.000 1.079 73 V HN 0.070 nan 8.190 nan 0.000 0.446 74 I N -0.991 119.322 120.570 -0.427 0.000 2.892 74 I HA 0.277 4.448 4.170 0.003 0.000 0.287 74 I C 1.355 177.413 176.117 -0.098 0.000 1.205 74 I CA -0.184 60.922 61.300 -0.323 0.000 1.409 74 I CB 0.158 37.881 38.000 -0.462 0.000 1.367 74 I HN 0.717 nan 8.210 nan 0.000 0.597 75 K N 3.847 124.230 120.400 -0.028 0.000 2.063 75 K HA -0.115 4.206 4.320 0.003 0.000 0.208 75 K C 2.020 178.716 176.600 0.160 0.000 1.048 75 K CA 1.769 58.111 56.287 0.092 0.000 0.928 75 K CB -0.548 32.037 32.500 0.142 0.000 0.713 75 K HN 0.990 nan 8.250 nan 0.000 0.442 76 G N 0.283 109.199 108.800 0.193 0.000 2.448 76 G HA2 -0.228 3.733 3.960 0.003 0.000 0.219 76 G HA3 -0.228 3.733 3.960 0.003 0.000 0.219 76 G C 0.898 175.855 174.900 0.094 0.000 1.127 76 G CA 0.471 45.651 45.100 0.134 0.000 0.766 76 G HN 0.289 nan 8.290 nan 0.000 0.552 77 W N 0.986 122.183 121.300 -0.172 0.000 2.407 77 W HA 0.112 4.774 4.660 0.004 0.000 0.305 77 W C 2.229 178.718 176.519 -0.050 0.000 1.196 77 W CA 0.997 58.213 57.345 -0.214 0.000 1.311 77 W CB -0.175 29.032 29.460 -0.422 0.000 1.135 77 W HN 0.109 nan 8.180 nan 0.000 0.514 78 D N -0.136 120.393 120.400 0.215 0.000 2.123 78 D HA -0.171 4.471 4.640 0.003 0.000 0.196 78 D C 2.184 178.546 176.300 0.103 0.000 0.992 78 D CA 1.535 55.657 54.000 0.204 0.000 0.833 78 D CB -0.472 40.426 40.800 0.164 0.000 0.954 78 D HN 0.138 nan 8.370 nan 0.000 0.455 79 I N 0.049 120.653 120.570 0.055 0.000 2.202 79 I HA -0.253 3.919 4.170 0.003 0.000 0.242 79 I C 2.760 178.853 176.117 -0.041 0.000 1.091 79 I CA 0.537 61.834 61.300 -0.004 0.000 1.368 79 I CB -0.187 37.785 38.000 -0.047 0.000 1.058 79 I HN 0.123 nan 8.210 nan 0.000 0.410 80 C N 0.540 119.798 119.300 -0.069 0.000 2.436 80 C HA -0.110 4.351 4.460 0.003 0.000 0.277 80 C C 2.882 177.808 174.990 -0.106 0.000 1.241 80 C CA 0.907 59.854 59.018 -0.118 0.000 1.721 80 C CB -0.605 27.015 27.740 -0.201 0.000 2.043 80 C HN 0.357 nan 8.230 nan 0.000 0.472 81 V N 1.568 121.433 119.914 -0.083 0.000 2.515 81 V HA -0.096 4.026 4.120 0.003 0.000 0.250 81 V C 2.811 178.862 176.094 -0.072 0.000 1.058 81 V CA 1.883 64.146 62.300 -0.062 0.000 1.064 81 V CB -1.241 30.619 31.823 0.062 0.000 0.675 81 V HN 0.681 nan 8.190 nan 0.000 0.461 82 A N 0.684 123.475 122.820 -0.048 0.000 2.019 82 A HA -0.182 4.140 4.320 0.003 0.000 0.219 82 A C 2.429 179.964 177.584 -0.082 0.000 1.164 82 A CA 1.971 53.965 52.037 -0.072 0.000 0.644 82 A CB -0.513 18.464 19.000 -0.039 0.000 0.805 82 A HN 0.690 nan 8.150 nan 0.000 0.449 83 S N -1.432 114.226 115.700 -0.070 0.000 2.558 83 S HA 0.286 4.757 4.470 0.003 0.000 0.217 83 S C 0.754 175.318 174.600 -0.061 0.000 0.975 83 S CA -0.159 58.004 58.200 -0.061 0.000 0.912 83 S CB -0.377 62.792 63.200 -0.052 0.000 0.776 83 S HN 0.464 nan 8.310 nan 0.000 0.526 84 M N 2.172 121.728 119.600 -0.074 0.000 2.368 84 M HA 0.415 4.896 4.480 0.003 0.000 0.311 84 M C 0.332 176.602 176.300 -0.050 0.000 1.168 84 M CA -0.406 54.860 55.300 -0.056 0.000 1.044 84 M CB 1.757 34.323 32.600 -0.058 0.000 1.506 84 M HN 0.325 nan 8.290 nan 0.000 0.475 85 T N -2.039 112.510 114.554 -0.008 0.000 2.926 85 T HA 0.418 4.769 4.350 0.003 0.000 0.289 85 T C -0.518 174.235 174.700 0.088 0.000 1.054 85 T CA -1.209 60.912 62.100 0.036 0.000 1.015 85 T CB 1.459 70.350 68.868 0.039 0.000 1.167 85 T HN 0.648 nan 8.240 nan 0.000 0.526 86 K N 1.075 121.578 120.400 0.172 0.000 2.491 86 K HA -0.055 4.267 4.320 0.003 0.000 0.279 86 K C 0.507 177.154 176.600 0.077 0.000 1.026 86 K CA 0.877 57.258 56.287 0.156 0.000 1.070 86 K CB -0.257 32.319 32.500 0.128 0.000 0.887 86 K HN 0.868 nan 8.250 nan 0.000 0.481 87 N N 1.441 120.180 118.700 0.065 0.000 2.984 87 N HA -0.218 4.523 4.740 0.003 0.000 0.227 87 N C -0.859 174.676 175.510 0.041 0.000 0.903 87 N CA 1.418 54.495 53.050 0.046 0.000 0.995 87 N CB -0.835 37.671 38.487 0.032 0.000 1.065 87 N HN 0.802 nan 8.380 nan 0.000 0.585 88 E N 1.247 121.471 120.200 0.039 0.000 2.392 88 E HA 0.066 4.418 4.350 0.003 0.000 0.264 88 E C -0.299 176.316 176.600 0.026 0.000 1.024 88 E CA 0.035 56.450 56.400 0.025 0.000 0.903 88 E CB 0.501 30.209 29.700 0.013 0.000 0.963 88 E HN 0.229 nan 8.360 nan 0.000 0.432 89 K N 4.566 124.979 120.400 0.022 0.000 2.376 89 K HA 0.371 4.692 4.320 0.003 0.000 0.257 89 K C -1.160 175.447 176.600 0.013 0.000 0.939 89 K CA -0.766 55.536 56.287 0.024 0.000 0.809 89 K CB 0.766 33.285 32.500 0.031 0.000 1.121 89 K HN 0.706 nan 8.250 nan 0.000 0.425 90 C N 0.349 119.653 119.300 0.006 0.000 3.044 90 C HA 0.747 5.208 4.460 0.003 0.000 0.315 90 C C -0.440 174.558 174.990 0.013 0.000 1.320 90 C CA -0.901 58.116 59.018 -0.001 0.000 1.582 90 C CB 1.325 29.052 27.740 -0.022 0.000 2.039 90 C HN 0.714 nan 8.230 nan 0.000 0.466 91 S N 0.536 116.245 115.700 0.015 0.000 2.530 91 S HA 0.649 5.120 4.470 0.003 0.000 0.322 91 S C -1.017 173.600 174.600 0.029 0.000 1.085 91 S CA -0.367 57.854 58.200 0.035 0.000 1.096 91 S CB 0.955 64.172 63.200 0.029 0.000 0.988 91 S HN 1.466 nan 8.310 nan 0.000 0.466 92 V N 6.360 126.309 119.914 0.058 0.000 2.495 92 V HA 0.638 4.759 4.120 0.003 0.000 0.298 92 V C -0.299 175.856 176.094 0.103 0.000 1.031 92 V CA -0.972 61.353 62.300 0.042 0.000 0.871 92 V CB 1.633 33.452 31.823 -0.007 0.000 0.988 92 V HN 0.923 nan 8.190 nan 0.000 0.432 93 R N 6.436 126.966 120.500 0.051 0.000 2.255 93 R HA 0.599 4.941 4.340 0.003 0.000 0.326 93 R C -1.582 174.762 176.300 0.072 0.000 0.986 93 R CA -0.568 55.573 56.100 0.069 0.000 0.847 93 R CB 0.908 31.219 30.300 0.018 0.000 1.111 93 R HN 0.764 nan 8.270 nan 0.000 0.452 94 L N 4.014 125.331 121.223 0.156 0.000 2.319 94 L HA 0.309 4.651 4.340 0.003 0.000 0.281 94 L C -0.122 176.860 176.870 0.187 0.000 1.005 94 L CA -0.996 53.953 54.840 0.181 0.000 0.828 94 L CB 1.714 43.948 42.059 0.292 0.000 1.227 94 L HN 0.680 nan 8.230 nan 0.000 0.415 95 D N 1.052 121.570 120.400 0.197 0.000 2.390 95 D HA -0.054 4.588 4.640 0.003 0.000 0.236 95 D C 1.335 177.741 176.300 0.177 0.000 1.189 95 D CA 0.413 54.523 54.000 0.183 0.000 0.887 95 D CB 1.156 42.087 40.800 0.219 0.000 1.198 95 D HN 0.596 nan 8.370 nan 0.000 0.444 96 S N 2.306 118.066 115.700 0.101 0.000 2.442 96 S HA -0.210 4.261 4.470 0.003 0.000 0.236 96 S C 1.757 176.360 174.600 0.004 0.000 1.007 96 S CA 0.538 58.778 58.200 0.065 0.000 0.965 96 S CB -0.229 62.995 63.200 0.040 0.000 0.773 96 S HN 0.517 nan 8.310 nan 0.000 0.504 97 K N 0.434 120.808 120.400 -0.044 0.000 2.281 97 K HA -0.090 4.232 4.320 0.003 0.000 0.203 97 K C 0.316 176.673 176.600 -0.405 0.000 1.046 97 K CA 1.109 57.253 56.287 -0.238 0.000 0.938 97 K CB -0.190 32.114 32.500 -0.327 0.000 0.737 97 K HN 0.662 nan 8.250 nan 0.000 0.458 98 Y N -1.270 119.026 120.300 -0.006 0.000 2.584 98 Y HA 0.209 4.761 4.550 0.003 0.000 0.254 98 Y C 1.261 177.139 175.900 -0.036 0.000 1.177 98 Y CA -0.272 57.820 58.100 -0.014 0.000 1.216 98 Y CB 1.193 39.663 38.460 0.017 0.000 1.172 98 Y HN 0.029 nan 8.280 nan 0.000 0.529 99 G N -1.340 107.473 108.800 0.022 0.000 3.244 99 G HA2 0.065 4.026 3.960 0.003 0.000 0.197 99 G HA3 0.065 4.026 3.960 0.003 0.000 0.197 99 G C -0.390 174.326 174.900 -0.306 0.000 1.531 99 G CA -0.180 44.882 45.100 -0.065 0.000 0.747 99 G HN 0.102 nan 8.290 nan 0.000 0.763 100 Y N 1.571 121.851 120.300 -0.033 0.000 2.485 100 Y HA 0.404 4.956 4.550 0.002 0.000 0.260 100 Y C 1.779 177.642 175.900 -0.062 0.000 1.173 100 Y CA 0.121 58.180 58.100 -0.068 0.000 1.252 100 Y CB 0.441 38.836 38.460 -0.108 0.000 1.123 100 Y HN 0.876 nan 8.280 nan 0.000 0.524 101 G N 0.886 109.706 108.800 0.032 0.000 2.575 101 G HA2 -0.366 3.596 3.960 0.003 0.000 0.267 101 G HA3 -0.366 3.596 3.960 0.003 0.000 0.267 101 G C 0.882 175.790 174.900 0.012 0.000 1.264 101 G CA 0.481 45.579 45.100 -0.003 0.000 0.935 101 G HN 0.387 nan 8.290 nan 0.000 0.568 102 E N 0.371 120.569 120.200 -0.002 0.000 2.208 102 E HA 0.001 4.353 4.350 0.003 0.000 0.193 102 E C 2.419 179.018 176.600 -0.001 0.000 0.988 102 E CA 1.386 57.784 56.400 -0.003 0.000 0.828 102 E CB -0.023 29.671 29.700 -0.010 0.000 0.763 102 E HN 0.570 nan 8.360 nan 0.000 0.478 103 E N -0.015 120.190 120.200 0.007 0.000 2.107 103 E HA 0.034 4.386 4.350 0.003 0.000 0.191 103 E C 1.037 177.633 176.600 -0.006 0.000 0.982 103 E CA 0.698 57.100 56.400 0.003 0.000 0.809 103 E CB -0.174 29.534 29.700 0.012 0.000 0.756 103 E HN 0.285 nan 8.360 nan 0.000 0.459 104 G N -0.065 108.746 108.800 0.018 0.000 2.645 104 G HA2 -0.319 3.642 3.960 0.003 0.000 0.246 104 G HA3 -0.319 3.642 3.960 0.003 0.000 0.246 104 G C -0.314 174.508 174.900 -0.131 0.000 1.322 104 G CA -0.249 44.823 45.100 -0.047 0.000 0.898 104 G HN 0.587 nan 8.290 nan 0.000 0.573 105 C N 0.871 119.997 119.300 -0.289 0.000 2.982 105 C HA 0.795 5.256 4.460 0.003 0.000 0.372 105 C C 0.743 175.579 174.990 -0.257 0.000 1.061 105 C CA 1.461 60.295 59.018 -0.307 0.000 1.309 105 C CB -0.168 27.224 27.740 -0.580 0.000 1.766 105 C HN 2.989 nan 8.230 nan 0.000 0.504 106 G N 4.436 113.146 108.800 -0.150 0.000 2.860 106 G HA2 -0.161 3.801 3.960 0.003 0.000 0.553 106 G HA3 -0.161 3.801 3.960 0.003 0.000 0.553 106 G C 0.537 175.375 174.900 -0.104 0.000 1.439 106 G CA 0.389 45.423 45.100 -0.110 0.000 0.879 106 G HN 1.057 nan 8.290 nan 0.000 0.545 107 E N -0.380 119.779 120.200 -0.068 0.000 2.153 107 E HA -0.099 4.252 4.350 0.003 0.000 0.194 107 E C 2.359 178.923 176.600 -0.060 0.000 0.988 107 E CA 1.560 57.927 56.400 -0.055 0.000 0.811 107 E CB -0.231 29.449 29.700 -0.033 0.000 0.746 107 E HN 0.435 nan 8.360 nan 0.000 0.466 108 S N -0.034 115.630 115.700 -0.061 0.000 2.522 108 S HA 0.086 4.558 4.470 0.003 0.000 0.227 108 S C 0.789 175.319 174.600 -0.118 0.000 0.986 108 S CA 0.309 58.491 58.200 -0.030 0.000 0.929 108 S CB 0.138 63.365 63.200 0.046 0.000 0.769 108 S HN 0.218 nan 8.310 nan 0.000 0.529 109 I N 2.316 122.742 120.570 -0.241 0.000 2.595 109 I HA 0.305 4.476 4.170 0.003 0.000 0.275 109 I C -2.885 173.098 176.117 -0.224 0.000 1.092 109 I CA -2.360 58.716 61.300 -0.374 0.000 1.145 109 I CB 1.675 39.261 38.000 -0.689 0.000 1.276 109 I HN -0.168 nan 8.210 nan 0.000 0.497 110 P HA 0.081 nan 4.420 nan 0.000 0.272 110 P C 0.519 177.780 177.300 -0.064 0.000 1.230 110 P CA -0.093 62.958 63.100 -0.082 0.000 0.788 110 P CB 0.599 32.269 31.700 -0.050 0.000 0.949 111 G N 1.519 110.294 108.800 -0.041 0.000 2.414 111 G HA2 -0.034 3.927 3.960 0.003 0.000 0.236 111 G HA3 -0.034 3.927 3.960 0.003 0.000 0.236 111 G C 0.350 175.245 174.900 -0.010 0.000 1.293 111 G CA -0.131 44.957 45.100 -0.020 0.000 0.869 111 G HN 0.674 nan 8.290 nan 0.000 0.556 112 N N -0.717 117.985 118.700 0.003 0.000 2.782 112 N HA -0.180 4.562 4.740 0.003 0.000 0.251 112 N C 0.321 175.840 175.510 0.016 0.000 1.101 112 N CA 1.241 54.297 53.050 0.009 0.000 0.764 112 N CB -1.262 37.228 38.487 0.005 0.000 1.122 112 N HN 0.482 nan 8.380 nan 0.000 0.561 113 S N 0.316 116.023 115.700 0.012 0.000 2.528 113 S HA 0.331 4.802 4.470 0.003 0.000 0.277 113 S C 0.841 175.469 174.600 0.047 0.000 1.297 113 S CA -0.578 57.630 58.200 0.014 0.000 1.052 113 S CB 1.792 64.977 63.200 -0.026 0.000 0.917 113 S HN 0.107 nan 8.310 nan 0.000 0.492 114 V N 5.385 125.333 119.914 0.057 0.000 2.555 114 V HA 0.211 4.332 4.120 0.003 0.000 0.286 114 V C 0.164 176.320 176.094 0.103 0.000 1.044 114 V CA -0.124 62.227 62.300 0.085 0.000 1.026 114 V CB 0.138 32.004 31.823 0.071 0.000 0.981 114 V HN 0.643 nan 8.190 nan 0.000 0.480 115 L N 5.654 126.973 121.223 0.160 0.000 2.325 115 L HA 0.618 4.959 4.340 0.003 0.000 0.278 115 L C -0.685 176.290 176.870 0.176 0.000 1.023 115 L CA -0.705 54.252 54.840 0.196 0.000 0.811 115 L CB 1.805 44.069 42.059 0.340 0.000 1.249 115 L HN 0.363 nan 8.230 nan 0.000 0.431 116 I N 2.488 123.095 120.570 0.062 0.000 2.389 116 I HA 0.390 4.562 4.170 0.003 0.000 0.288 116 I C -0.676 175.402 176.117 -0.066 0.000 0.999 116 I CA -0.303 61.029 61.300 0.054 0.000 1.129 116 I CB 1.293 39.304 38.000 0.018 0.000 1.288 116 I HN 0.348 nan 8.210 nan 0.000 0.444 117 F N 3.761 123.791 119.950 0.134 0.000 2.482 117 F HA 0.346 4.874 4.527 0.002 0.000 0.331 117 F C 0.822 176.654 175.800 0.053 0.000 1.115 117 F CA -0.672 57.410 58.000 0.136 0.000 0.955 117 F CB 1.685 40.800 39.000 0.192 0.000 1.136 117 F HN 0.413 nan 8.300 nan 0.000 0.452 118 E N 4.890 125.226 120.200 0.227 0.000 2.152 118 E HA 0.441 4.792 4.350 0.003 0.000 0.285 118 E C -1.076 175.633 176.600 0.183 0.000 1.043 118 E CA -0.188 56.299 56.400 0.145 0.000 0.839 118 E CB 0.657 30.407 29.700 0.084 0.000 1.069 118 E HN 0.539 nan 8.360 nan 0.000 0.399 119 I N 3.987 124.606 120.570 0.082 0.000 2.465 119 I HA 0.253 4.424 4.170 0.003 0.000 0.291 119 I C -0.296 175.846 176.117 0.043 0.000 1.014 119 I CA -0.675 60.643 61.300 0.030 0.000 1.093 119 I CB 1.945 39.804 38.000 -0.235 0.000 1.267 119 I HN 0.528 nan 8.210 nan 0.000 0.431 120 E N 6.290 126.556 120.200 0.110 0.000 2.129 120 E HA 0.310 4.662 4.350 0.003 0.000 0.268 120 E C -1.460 175.202 176.600 0.103 0.000 0.900 120 E CA -0.946 55.515 56.400 0.102 0.000 0.755 120 E CB 1.775 31.557 29.700 0.135 0.000 1.117 120 E HN 0.418 nan 8.360 nan 0.000 0.410 121 L N 6.776 128.039 121.223 0.067 0.000 2.342 121 L HA 0.259 4.600 4.340 0.003 0.000 0.285 121 L C 0.166 177.088 176.870 0.087 0.000 1.095 121 L CA 0.516 55.401 54.840 0.075 0.000 0.843 121 L CB 0.314 42.407 42.059 0.057 0.000 1.201 121 L HN 0.800 nan 8.230 nan 0.000 0.445 122 I N 2.156 122.776 120.570 0.084 0.000 2.339 122 I HA 0.028 4.199 4.170 0.003 0.000 0.245 122 I C 0.692 176.828 176.117 0.032 0.000 1.096 122 I CA 0.907 62.242 61.300 0.058 0.000 1.408 122 I CB -0.065 37.961 38.000 0.043 0.000 1.092 122 I HN 0.796 nan 8.210 nan 0.000 0.423 123 S N -0.188 115.534 115.700 0.036 0.000 2.611 123 S HA 0.616 5.088 4.470 0.003 0.000 0.268 123 S C -0.941 173.693 174.600 0.057 0.000 1.156 123 S CA -0.934 57.244 58.200 -0.037 0.000 0.817 123 S CB 1.787 64.930 63.200 -0.094 0.000 1.122 123 S HN 0.168 nan 8.310 nan 0.000 0.466 124 F N -1.228 118.674 119.950 -0.079 0.000 2.662 124 F HA 0.943 5.472 4.527 0.002 0.000 0.312 124 F C -0.720 175.027 175.800 -0.087 0.000 1.113 124 F CA -1.153 56.781 58.000 -0.110 0.000 0.951 124 F CB 1.327 40.254 39.000 -0.122 0.000 1.344 124 F HN 1.060 nan 8.300 nan 0.000 0.462 125 R N -0.143 120.424 120.500 0.112 0.000 2.781 125 R HA 0.516 4.858 4.340 0.003 0.000 0.269 125 R C -1.144 175.221 176.300 0.108 0.000 1.025 125 R CA -1.021 55.102 56.100 0.040 0.000 0.914 125 R CB 1.749 32.030 30.300 -0.031 0.000 1.236 125 R HN 0.766 nan 8.270 nan 0.000 0.465 126 E N 0.000 120.249 120.200 0.082 0.000 2.725 126 E HA 0.000 4.352 4.350 0.003 0.000 0.291 126 E CA 0.000 56.449 56.400 0.082 0.000 0.976 126 E CB 0.000 29.734 29.700 0.057 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440