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 1m5q_1_I DATA FIRST_RESID 12 DATA SEQUENCE FVAELNNLLG REVQVVLSNG EVYKGVLHAV DNQLNIVLAN ASNKAGEKFN DATA SEQUENCE RVFIXYRYIV HIDSTERRID XREFAKQAEK IFPGXVKYIE ETNVVLIGDK DATA SEQUENCE VRVSEIGVEG VGPVAERAKR LFEEFLKR 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.801 175.800 0.002 0.000 0.967 12 F CA 0.000 58.001 58.000 0.002 0.000 1.383 12 F CB 0.000 39.007 39.000 0.011 0.000 1.145 13 V N 0.966 120.940 119.914 0.100 0.000 2.287 13 V HA -0.310 3.811 4.120 0.002 0.000 0.248 13 V C 2.672 178.816 176.094 0.085 0.000 1.053 13 V CA 2.702 65.050 62.300 0.079 0.000 1.027 13 V CB -0.743 31.080 31.823 0.000 0.000 0.646 13 V HN 0.658 nan 8.190 nan 0.000 0.447 14 A N -0.039 122.821 122.820 0.067 0.000 1.898 14 A HA -0.225 4.096 4.320 0.002 0.000 0.216 14 A C 2.150 179.771 177.584 0.062 0.000 1.181 14 A CA 1.776 53.843 52.037 0.050 0.000 0.620 14 A CB -0.471 18.549 19.000 0.034 0.000 0.819 14 A HN 0.671 nan 8.150 nan 0.000 0.442 15 E N 0.057 120.312 120.200 0.092 0.000 2.110 15 E HA -0.150 4.201 4.350 0.002 0.000 0.193 15 E C 1.871 178.506 176.600 0.060 0.000 0.988 15 E CA 1.159 57.602 56.400 0.072 0.000 0.804 15 E CB -0.337 29.413 29.700 0.084 0.000 0.745 15 E HN 0.622 nan 8.360 nan 0.000 0.458 16 L N 0.871 122.149 121.223 0.093 0.000 2.131 16 L HA -0.094 4.248 4.340 0.002 0.000 0.206 16 L C 2.322 179.224 176.870 0.052 0.000 1.087 16 L CA 0.722 55.605 54.840 0.072 0.000 0.767 16 L CB -0.327 41.801 42.059 0.115 0.000 0.917 16 L HN 0.132 nan 8.230 nan 0.000 0.441 17 N N 0.547 119.278 118.700 0.051 0.000 2.272 17 N HA -0.194 4.547 4.740 0.002 0.000 0.185 17 N C 1.451 176.973 175.510 0.020 0.000 1.014 17 N CA 0.996 54.064 53.050 0.029 0.000 0.870 17 N CB -0.030 38.471 38.487 0.023 0.000 0.975 17 N HN 0.172 nan 8.380 nan 0.000 0.433 18 N N -0.094 118.620 118.700 0.023 0.000 2.571 18 N HA 0.012 4.753 4.740 0.002 0.000 0.189 18 N C 0.182 175.702 175.510 0.017 0.000 1.154 18 N CA 0.389 53.448 53.050 0.015 0.000 0.907 18 N CB 0.173 38.667 38.487 0.013 0.000 0.977 18 N HN 0.408 nan 8.380 nan 0.000 0.449 19 L N 0.334 121.569 121.223 0.021 0.000 2.910 19 L HA 0.296 4.637 4.340 0.002 0.000 0.252 19 L C 0.132 177.016 176.870 0.024 0.000 1.195 19 L CA -0.167 54.687 54.840 0.024 0.000 1.003 19 L CB 0.310 42.382 42.059 0.023 0.000 1.328 19 L HN -0.072 nan 8.230 nan 0.000 0.540 20 L N 0.914 122.147 121.223 0.016 0.000 2.540 20 L HA 0.076 4.417 4.340 0.002 0.000 0.276 20 L C 1.486 178.368 176.870 0.018 0.000 1.212 20 L CA 1.070 55.915 54.840 0.008 0.000 0.893 20 L CB 0.285 42.335 42.059 -0.014 0.000 1.138 20 L HN 0.470 nan 8.230 nan 0.000 0.491 21 G N 2.092 110.909 108.800 0.029 0.000 2.205 21 G HA2 -0.220 3.741 3.960 0.002 0.000 0.261 21 G HA3 -0.220 3.741 3.960 0.002 0.000 0.261 21 G C 0.416 175.342 174.900 0.044 0.000 0.980 21 G CA -0.321 44.804 45.100 0.041 0.000 0.632 21 G HN 0.486 nan 8.290 nan 0.000 0.533 22 R N 0.787 121.312 120.500 0.041 0.000 2.549 22 R HA 0.573 4.915 4.340 0.002 0.000 0.267 22 R C 0.201 176.526 176.300 0.042 0.000 1.045 22 R CA -0.800 55.325 56.100 0.042 0.000 1.115 22 R CB 0.683 31.008 30.300 0.040 0.000 1.121 22 R HN 0.504 nan 8.270 nan 0.000 0.543 23 E N 1.101 121.325 120.200 0.040 0.000 2.289 23 E HA 0.292 4.643 4.350 0.002 0.000 0.278 23 E C -0.561 176.061 176.600 0.036 0.000 1.032 23 E CA -0.564 55.859 56.400 0.038 0.000 0.854 23 E CB 0.817 30.538 29.700 0.034 0.000 1.046 23 E HN 0.396 nan 8.360 nan 0.000 0.409 24 V N 1.099 121.037 119.914 0.040 0.000 3.141 24 V HA 0.538 4.659 4.120 0.002 0.000 0.312 24 V C -1.059 175.060 176.094 0.043 0.000 1.157 24 V CA -1.067 61.255 62.300 0.036 0.000 1.041 24 V CB 1.713 33.556 31.823 0.034 0.000 1.071 24 V HN 0.794 nan 8.190 nan 0.000 0.441 25 Q N 0.940 120.763 119.800 0.038 0.000 2.330 25 Q HA 0.744 5.085 4.340 0.002 0.000 0.269 25 Q C -1.985 174.029 176.000 0.024 0.000 1.022 25 Q CA -0.664 55.161 55.803 0.037 0.000 0.796 25 Q CB 2.293 31.049 28.738 0.030 0.000 1.271 25 Q HN 0.812 nan 8.270 nan 0.000 0.450 26 V N 4.453 124.390 119.914 0.039 0.000 2.378 26 V HA 0.358 4.480 4.120 0.002 0.000 0.288 26 V C -0.374 175.711 176.094 -0.015 0.000 1.016 26 V CA -0.776 61.534 62.300 0.016 0.000 0.840 26 V CB 1.589 33.455 31.823 0.072 0.000 0.994 26 V HN 0.637 nan 8.190 nan 0.000 0.431 27 V N 6.809 126.611 119.914 -0.186 0.000 2.432 27 V HA 0.449 4.570 4.120 0.002 0.000 0.275 27 V C 0.091 176.139 176.094 -0.076 0.000 1.043 27 V CA -0.281 61.893 62.300 -0.210 0.000 0.925 27 V CB 1.325 32.800 31.823 -0.579 0.000 0.985 27 V HN 0.623 nan 8.190 nan 0.000 0.466 28 L N 3.617 124.860 121.223 0.034 0.000 2.334 28 L HA 0.446 4.788 4.340 0.002 0.000 0.270 28 L C 1.370 178.304 176.870 0.107 0.000 1.018 28 L CA -0.488 54.411 54.840 0.099 0.000 0.811 28 L CB 1.921 44.065 42.059 0.141 0.000 1.271 28 L HN 0.728 nan 8.230 nan 0.000 0.443 29 S N -0.839 114.956 115.700 0.159 0.000 2.561 29 S HA -0.106 4.366 4.470 0.002 0.000 0.225 29 S C 1.060 175.747 174.600 0.145 0.000 0.977 29 S CA 0.561 58.848 58.200 0.146 0.000 0.926 29 S CB -0.549 62.734 63.200 0.139 0.000 0.769 29 S HN 0.834 nan 8.310 nan 0.000 0.533 30 N N 1.277 120.060 118.700 0.140 0.000 2.383 30 N HA 0.190 4.931 4.740 0.002 0.000 0.192 30 N C 1.227 176.777 175.510 0.066 0.000 1.141 30 N CA 0.671 53.774 53.050 0.089 0.000 0.851 30 N CB -0.437 38.074 38.487 0.041 0.000 0.976 30 N HN 0.556 nan 8.380 nan 0.000 0.465 31 G N -0.388 108.454 108.800 0.069 0.000 2.195 31 G HA2 -0.284 3.678 3.960 0.002 0.000 0.246 31 G HA3 -0.284 3.678 3.960 0.002 0.000 0.246 31 G C -0.256 174.665 174.900 0.034 0.000 0.984 31 G CA 0.141 45.269 45.100 0.047 0.000 0.633 31 G HN 0.503 nan 8.290 nan 0.000 0.525 32 E N -0.373 119.860 120.200 0.055 0.000 2.373 32 E HA 0.516 4.868 4.350 0.002 0.000 0.263 32 E C -0.369 176.242 176.600 0.019 0.000 1.073 32 E CA -0.243 56.175 56.400 0.030 0.000 0.894 32 E CB 1.958 31.742 29.700 0.140 0.000 1.008 32 E HN 0.145 nan 8.360 nan 0.000 0.420 33 V N 3.146 122.997 119.914 -0.105 0.000 2.447 33 V HA 0.204 4.326 4.120 0.002 0.000 0.292 33 V C -1.358 174.605 176.094 -0.218 0.000 1.021 33 V CA -0.732 61.520 62.300 -0.080 0.000 0.850 33 V CB 0.478 32.259 31.823 -0.070 0.000 1.005 33 V HN 0.556 nan 8.190 nan 0.000 0.426 34 Y N 3.364 123.668 120.300 0.007 0.000 2.342 34 Y HA 0.592 5.143 4.550 0.002 0.000 0.334 34 Y C 0.313 176.224 175.900 0.018 0.000 1.067 34 Y CA -0.371 57.746 58.100 0.027 0.000 1.128 34 Y CB 1.795 40.274 38.460 0.032 0.000 1.200 34 Y HN 0.526 nan 8.280 nan 0.000 0.464 35 K N 2.272 122.735 120.400 0.105 0.000 2.345 35 K HA 0.813 5.135 4.320 0.002 0.000 0.255 35 K C -0.596 176.060 176.600 0.093 0.000 0.934 35 K CA -0.419 55.913 56.287 0.075 0.000 0.801 35 K CB 1.390 33.905 32.500 0.025 0.000 1.137 35 K HN 0.866 nan 8.250 nan 0.000 0.424 36 G N 1.112 109.959 108.800 0.079 0.000 2.428 36 G HA2 0.255 4.216 3.960 0.002 0.000 0.304 36 G HA3 0.255 4.216 3.960 0.002 0.000 0.304 36 G C -1.633 173.300 174.900 0.055 0.000 1.303 36 G CA -0.766 44.374 45.100 0.068 0.000 0.825 36 G HN 0.387 nan 8.290 nan 0.000 0.484 37 V N 1.196 121.140 119.914 0.049 0.000 2.488 37 V HA 0.305 4.426 4.120 0.002 0.000 0.277 37 V C 0.902 177.037 176.094 0.069 0.000 1.046 37 V CA -0.425 61.908 62.300 0.056 0.000 0.986 37 V CB 1.278 33.137 31.823 0.059 0.000 0.989 37 V HN 0.648 nan 8.190 nan 0.000 0.475 38 L N 4.648 125.910 121.223 0.065 0.000 2.565 38 L HA 0.115 4.456 4.340 0.002 0.000 0.275 38 L C 1.154 178.078 176.870 0.091 0.000 1.137 38 L CA 0.024 54.904 54.840 0.067 0.000 0.915 38 L CB 0.119 42.207 42.059 0.048 0.000 1.232 38 L HN 0.852 nan 8.230 nan 0.000 0.473 39 H N 4.289 123.348 119.070 -0.018 0.000 2.516 39 H HA 0.464 5.021 4.556 0.002 0.000 0.284 39 H C -0.025 175.300 175.328 -0.006 0.000 0.999 39 H CA 0.726 56.761 56.048 -0.022 0.000 1.303 39 H CB 0.561 30.286 29.762 -0.062 0.000 1.452 39 H HN 0.676 nan 8.280 nan 0.000 0.530 40 A N -0.181 122.660 122.820 0.035 0.000 2.605 40 A HA 0.576 4.898 4.320 0.002 0.000 0.294 40 A C -1.810 175.805 177.584 0.051 0.000 1.062 40 A CA -0.355 51.684 52.037 0.003 0.000 0.682 40 A CB 1.131 20.149 19.000 0.031 0.000 1.278 40 A HN 0.074 nan 8.150 nan 0.000 0.410 41 V N 1.855 121.796 119.914 0.046 0.000 2.888 41 V HA 0.651 4.772 4.120 0.002 0.000 0.309 41 V C -1.091 175.034 176.094 0.052 0.000 1.114 41 V CA -0.643 61.696 62.300 0.065 0.000 0.940 41 V CB 2.034 33.900 31.823 0.071 0.000 1.021 41 V HN 1.151 nan 8.190 nan 0.000 0.426 42 D N 1.595 122.028 120.400 0.054 0.000 2.525 42 D HA 0.339 4.980 4.640 0.002 0.000 0.249 42 D C 0.558 176.857 176.300 -0.000 0.000 1.072 42 D CA -0.878 53.141 54.000 0.031 0.000 1.067 42 D CB 0.578 41.405 40.800 0.044 0.000 1.282 42 D HN 0.157 nan 8.370 nan 0.000 0.587 43 N N -0.588 118.098 118.700 -0.023 0.000 2.272 43 N HA -0.134 4.607 4.740 0.002 0.000 0.185 43 N C 1.065 176.503 175.510 -0.120 0.000 1.014 43 N CA 0.953 53.966 53.050 -0.061 0.000 0.870 43 N CB -0.170 38.281 38.487 -0.059 0.000 0.975 43 N HN 0.515 nan 8.380 nan 0.000 0.433 44 Q N 0.014 119.732 119.800 -0.137 0.000 2.403 44 Q HA 0.147 4.489 4.340 0.002 0.000 0.203 44 Q C -0.262 175.557 176.000 -0.303 0.000 0.932 44 Q CA -0.208 55.406 55.803 -0.314 0.000 0.945 44 Q CB 0.437 28.974 28.738 -0.336 0.000 1.045 44 Q HN 0.028 nan 8.270 nan 0.000 0.511 45 L N 0.632 121.799 121.223 -0.095 0.000 3.898 45 L HA -0.212 4.130 4.340 0.002 0.000 0.407 45 L C -0.719 176.239 176.870 0.148 0.000 1.207 45 L CA 0.635 55.492 54.840 0.027 0.000 0.931 45 L CB -2.341 39.721 42.059 0.006 0.000 2.014 45 L HN 0.338 nan 8.230 nan 0.000 0.858 46 N N 0.694 119.491 118.700 0.162 0.000 2.482 46 N HA 0.510 5.251 4.740 0.002 0.000 0.260 46 N C 0.289 175.889 175.510 0.151 0.000 1.236 46 N CA -0.040 53.136 53.050 0.210 0.000 0.938 46 N CB 1.275 39.886 38.487 0.206 0.000 1.128 46 N HN 0.152 nan 8.380 nan 0.000 0.448 47 I N 1.506 122.157 120.570 0.135 0.000 2.569 47 I HA 0.271 4.442 4.170 0.002 0.000 0.290 47 I C -0.552 175.596 176.117 0.052 0.000 1.088 47 I CA -0.686 60.671 61.300 0.095 0.000 1.047 47 I CB 1.866 39.917 38.000 0.085 0.000 1.237 47 I HN 0.013 nan 8.210 nan 0.000 0.421 48 V N 6.547 126.478 119.914 0.028 0.000 2.417 48 V HA 0.495 4.616 4.120 0.002 0.000 0.291 48 V C 0.095 176.152 176.094 -0.062 0.000 1.024 48 V CA -0.540 61.699 62.300 -0.101 0.000 0.861 48 V CB 2.198 33.979 31.823 -0.070 0.000 0.985 48 V HN 0.442 nan 8.190 nan 0.000 0.436 49 L N 3.868 125.004 121.223 -0.146 0.000 2.331 49 L HA 0.865 5.206 4.340 0.002 0.000 0.275 49 L C 0.298 177.083 176.870 -0.142 0.000 1.022 49 L CA -0.595 54.206 54.840 -0.066 0.000 0.812 49 L CB 1.867 43.914 42.059 -0.019 0.000 1.257 49 L HN 0.710 nan 8.230 nan 0.000 0.435 50 A N 1.656 124.432 122.820 -0.075 0.000 2.317 50 A HA 0.482 4.803 4.320 0.002 0.000 0.327 50 A C 0.032 177.598 177.584 -0.030 0.000 1.178 50 A CA -0.529 51.434 52.037 -0.124 0.000 0.817 50 A CB 0.563 19.501 19.000 -0.103 0.000 1.189 50 A HN 0.852 nan 8.150 nan 0.000 0.489 51 N N -0.622 118.066 118.700 -0.020 0.000 2.688 51 N HA -0.182 4.559 4.740 0.002 0.000 0.258 51 N C 0.060 175.600 175.510 0.049 0.000 1.016 51 N CA 1.156 54.215 53.050 0.015 0.000 0.747 51 N CB -1.053 37.436 38.487 0.003 0.000 0.895 51 N HN 1.127 nan 8.380 nan 0.000 0.543 52 A N -0.323 122.563 122.820 0.110 0.000 2.269 52 A HA 0.779 5.100 4.320 0.002 0.000 0.319 52 A C 0.502 178.222 177.584 0.226 0.000 1.110 52 A CA -0.069 52.078 52.037 0.183 0.000 0.847 52 A CB 1.608 20.763 19.000 0.258 0.000 1.161 52 A HN 0.355 nan 8.150 nan 0.000 0.497 53 S N -0.206 115.605 115.700 0.185 0.000 2.569 53 S HA 0.623 5.095 4.470 0.002 0.000 0.280 53 S C -0.794 173.741 174.600 -0.107 0.000 1.111 53 S CA -0.708 57.530 58.200 0.063 0.000 0.887 53 S CB 1.041 64.225 63.200 -0.026 0.000 1.095 53 S HN 1.070 nan 8.310 nan 0.000 0.476 54 N N 2.259 120.797 118.700 -0.270 0.000 2.563 54 N HA 0.497 5.238 4.740 0.002 0.000 0.288 54 N C 0.496 175.856 175.510 -0.251 0.000 1.246 54 N CA -0.838 51.886 53.050 -0.543 0.000 0.946 54 N CB 0.173 38.189 38.487 -0.784 0.000 1.213 54 N HN 0.366 nan 8.380 nan 0.000 0.578 55 K N -0.346 119.922 120.400 -0.219 0.000 2.152 55 K HA -0.042 4.279 4.320 0.002 0.000 0.206 55 K C 1.407 177.955 176.600 -0.087 0.000 1.048 55 K CA 1.373 57.588 56.287 -0.119 0.000 0.933 55 K CB -0.937 31.509 32.500 -0.090 0.000 0.721 55 K HN 0.733 nan 8.250 nan 0.000 0.447 56 A N -0.047 122.721 122.820 -0.086 0.000 2.239 56 A HA 0.156 4.477 4.320 0.002 0.000 0.209 56 A C 1.430 178.981 177.584 -0.055 0.000 1.171 56 A CA 1.291 53.297 52.037 -0.052 0.000 0.768 56 A CB -0.384 18.600 19.000 -0.028 0.000 0.790 56 A HN 0.399 nan 8.150 nan 0.000 0.478 57 G N -0.861 107.893 108.800 -0.075 0.000 2.176 57 G HA2 -0.233 3.728 3.960 0.002 0.000 0.253 57 G HA3 -0.233 3.728 3.960 0.002 0.000 0.253 57 G C -0.147 174.687 174.900 -0.109 0.000 0.979 57 G CA 0.253 45.305 45.100 -0.079 0.000 0.641 57 G HN 0.649 nan 8.290 nan 0.000 0.530 58 E N 0.972 121.102 120.200 -0.117 0.000 2.338 58 E HA 0.471 4.822 4.350 0.002 0.000 0.272 58 E C 0.470 176.824 176.600 -0.410 0.000 1.029 58 E CA 0.033 56.294 56.400 -0.232 0.000 0.872 58 E CB 0.698 30.355 29.700 -0.072 0.000 1.015 58 E HN 0.617 nan 8.360 nan 0.000 0.417 59 K N 1.949 121.948 120.400 -0.668 0.000 2.435 59 K HA 0.613 4.934 4.320 0.002 0.000 0.251 59 K C -1.260 174.765 176.600 -0.960 0.000 0.954 59 K CA -0.795 55.144 56.287 -0.580 0.000 0.820 59 K CB 1.484 33.844 32.500 -0.232 0.000 1.292 59 K HN 0.283 nan 8.250 nan 0.000 0.436 60 F N 0.540 120.516 119.950 0.044 0.000 2.591 60 F HA 0.291 4.820 4.527 0.002 0.000 0.309 60 F C 1.282 177.070 175.800 -0.020 0.000 1.098 60 F CA -1.115 56.895 58.000 0.016 0.000 0.937 60 F CB 1.846 40.856 39.000 0.017 0.000 1.250 60 F HN 0.745 nan 8.300 nan 0.000 0.447 61 N N 1.434 120.210 118.700 0.128 0.000 2.244 61 N HA -0.042 4.699 4.740 0.002 0.000 0.183 61 N C -0.136 175.353 175.510 -0.035 0.000 1.016 61 N CA 1.128 54.196 53.050 0.030 0.000 0.866 61 N CB 0.271 38.767 38.487 0.015 0.000 0.980 61 N HN 0.628 nan 8.380 nan 0.000 0.430 62 R N -0.025 120.461 120.500 -0.023 0.000 2.604 62 R HA 0.468 4.809 4.340 0.002 0.000 0.281 62 R C -1.531 174.598 176.300 -0.284 0.000 1.020 62 R CA -0.654 55.298 56.100 -0.248 0.000 0.899 62 R CB 2.730 32.781 30.300 -0.416 0.000 1.205 62 R HN -0.167 nan 8.270 nan 0.000 0.450 63 V N 3.991 123.648 119.914 -0.428 0.000 2.483 63 V HA 0.458 4.579 4.120 0.002 0.000 0.297 63 V C -1.033 174.767 176.094 -0.489 0.000 1.027 63 V CA -0.708 61.347 62.300 -0.409 0.000 0.855 63 V CB 1.526 33.110 31.823 -0.399 0.000 0.995 63 V HN 0.558 nan 8.190 nan 0.000 0.424 64 F N 5.420 125.267 119.950 -0.172 0.000 2.334 64 F HA 0.585 5.113 4.527 0.002 0.000 0.367 64 F C 0.435 176.161 175.800 -0.124 0.000 1.115 64 F CA -0.237 57.701 58.000 -0.103 0.000 1.116 64 F CB 0.678 39.632 39.000 -0.077 0.000 1.230 64 F HN 0.264 nan 8.300 nan 0.000 0.484 68 R N 0.024 120.197 120.500 -0.544 0.000 2.189 68 R HA 0.020 4.362 4.340 0.002 0.000 0.223 68 R C 0.356 176.415 176.300 -0.401 0.000 1.092 68 R CA 1.966 57.785 56.100 -0.469 0.000 0.989 68 R CB -0.236 29.662 30.300 -0.671 0.000 0.876 68 R HN 0.517 nan 8.270 nan 0.000 0.457 69 Y N -0.595 119.667 120.300 -0.063 0.000 2.485 69 Y HA 0.254 4.805 4.550 0.002 0.000 0.260 69 Y C 0.289 176.206 175.900 0.028 0.000 1.173 69 Y CA -0.306 57.785 58.100 -0.014 0.000 1.252 69 Y CB 0.605 39.046 38.460 -0.031 0.000 1.123 69 Y HN -0.126 nan 8.280 nan 0.000 0.524 70 I N 0.508 121.166 120.570 0.146 0.000 2.337 70 I HA 0.043 4.215 4.170 0.002 0.000 0.291 70 I C 0.738 176.932 176.117 0.128 0.000 1.046 70 I CA -0.156 61.227 61.300 0.138 0.000 1.324 70 I CB 1.251 39.352 38.000 0.167 0.000 1.409 70 I HN -0.019 nan 8.210 nan 0.000 0.494 71 V N 5.657 125.629 119.914 0.098 0.000 2.379 71 V HA -0.047 4.075 4.120 0.002 0.000 0.243 71 V C 0.558 176.794 176.094 0.237 0.000 1.035 71 V CA 1.137 63.523 62.300 0.144 0.000 1.035 71 V CB -0.671 31.240 31.823 0.146 0.000 0.673 71 V HN 0.855 nan 8.190 nan 0.000 0.457 72 H N -2.072 117.058 119.070 0.101 0.000 3.003 72 H HA 0.594 5.152 4.556 0.002 0.000 0.327 72 H C -1.752 173.601 175.328 0.043 0.000 1.353 72 H CA -1.152 54.939 56.048 0.072 0.000 1.142 72 H CB 1.675 31.458 29.762 0.034 0.000 1.864 72 H HN 0.144 nan 8.280 nan 0.000 0.529 73 I N 1.956 122.586 120.570 0.100 0.000 2.545 73 I HA 0.258 4.429 4.170 0.002 0.000 0.292 73 I C -1.006 175.134 176.117 0.038 0.000 1.040 73 I CA -0.515 60.800 61.300 0.026 0.000 1.068 73 I CB 2.014 40.012 38.000 -0.002 0.000 1.251 73 I HN 0.443 nan 8.210 nan 0.000 0.424 74 D N 3.847 124.283 120.400 0.060 0.000 2.619 74 D HA 0.319 4.960 4.640 0.002 0.000 0.241 74 D C -0.467 175.846 176.300 0.022 0.000 1.087 74 D CA -0.495 53.537 54.000 0.053 0.000 0.851 74 D CB 2.051 42.916 40.800 0.109 0.000 1.474 74 D HN 0.496 nan 8.370 nan 0.000 0.478 75 S N -0.530 115.173 115.700 0.006 0.000 2.576 75 S HA 0.256 4.727 4.470 0.002 0.000 0.276 75 S C 1.024 175.635 174.600 0.019 0.000 1.339 75 S CA -0.162 58.043 58.200 0.009 0.000 1.039 75 S CB 0.956 64.158 63.200 0.003 0.000 0.902 75 S HN 0.568 nan 8.310 nan 0.000 0.516 76 T N -1.528 113.039 114.554 0.022 0.000 2.975 76 T HA 0.284 4.635 4.350 0.002 0.000 0.257 76 T C 0.033 174.746 174.700 0.022 0.000 1.003 76 T CA -0.332 61.782 62.100 0.023 0.000 0.932 76 T CB -0.312 68.571 68.868 0.025 0.000 1.087 76 T HN 0.712 nan 8.240 nan 0.000 0.512 77 E N 1.385 121.600 120.200 0.025 0.000 2.266 77 E HA 0.538 4.890 4.350 0.002 0.000 0.277 77 E C -0.408 176.206 176.600 0.023 0.000 1.018 77 E CA -0.771 55.645 56.400 0.027 0.000 0.840 77 E CB 1.460 31.182 29.700 0.036 0.000 1.082 77 E HN 0.169 nan 8.360 nan 0.000 0.395 78 R N 1.446 121.959 120.500 0.021 0.000 2.531 78 R HA 0.200 4.541 4.340 0.002 0.000 0.273 78 R C 0.025 176.334 176.300 0.014 0.000 1.070 78 R CA -0.542 55.568 56.100 0.016 0.000 1.112 78 R CB 0.637 30.945 30.300 0.014 0.000 1.049 78 R HN 0.318 nan 8.270 nan 0.000 0.508 79 R N 1.966 122.470 120.500 0.007 0.000 2.641 79 R HA 0.132 4.473 4.340 0.002 0.000 0.269 79 R C 0.255 176.534 176.300 -0.035 0.000 1.074 79 R CA -0.154 55.945 56.100 -0.002 0.000 1.133 79 R CB 0.212 30.513 30.300 0.001 0.000 1.029 79 R HN 0.586 nan 8.270 nan 0.000 0.488 80 I N 2.013 122.521 120.570 -0.103 0.000 2.710 80 I HA -0.146 4.026 4.170 0.002 0.000 0.286 80 I C 1.377 177.393 176.117 -0.168 0.000 1.181 80 I CA 0.411 61.600 61.300 -0.185 0.000 1.430 80 I CB 0.315 38.015 38.000 -0.500 0.000 1.367 80 I HN 0.404 nan 8.210 nan 0.000 0.577 84 E N 1.162 121.311 120.200 -0.085 0.000 2.072 84 E HA -0.073 4.278 4.350 0.002 0.000 0.191 84 E C 1.324 177.996 176.600 0.120 0.000 0.985 84 E CA 1.372 57.813 56.400 0.069 0.000 0.801 84 E CB -0.172 29.644 29.700 0.193 0.000 0.750 84 E HN 0.211 nan 8.360 nan 0.000 0.452 85 F N 0.557 120.321 119.950 -0.310 0.000 2.120 85 F HA -0.224 4.304 4.527 0.002 0.000 0.300 85 F C 1.996 177.752 175.800 -0.074 0.000 1.095 85 F CA 1.819 59.525 58.000 -0.491 0.000 1.249 85 F CB -0.528 38.064 39.000 -0.681 0.000 0.995 85 F HN 0.113 nan 8.300 nan 0.000 0.480 86 A N 0.126 122.997 122.820 0.085 0.000 1.855 86 A HA -0.211 4.111 4.320 0.002 0.000 0.215 86 A C 2.191 179.781 177.584 0.011 0.000 1.191 86 A CA 1.775 53.857 52.037 0.075 0.000 0.613 86 A CB -0.775 18.299 19.000 0.123 0.000 0.829 86 A HN 0.418 nan 8.150 nan 0.000 0.442 87 K N -0.555 119.849 120.400 0.008 0.000 2.362 87 K HA -0.173 4.148 4.320 0.002 0.000 0.202 87 K C 2.013 178.625 176.600 0.021 0.000 1.045 87 K CA 1.575 57.872 56.287 0.016 0.000 0.936 87 K CB -0.098 32.410 32.500 0.013 0.000 0.747 87 K HN 0.641 nan 8.250 nan 0.000 0.467 88 Q N -1.328 118.481 119.800 0.015 0.000 2.396 88 Q HA 0.141 4.482 4.340 0.002 0.000 0.220 88 Q C 1.749 177.729 176.000 -0.033 0.000 0.900 88 Q CA 0.349 56.156 55.803 0.005 0.000 0.925 88 Q CB 0.523 29.311 28.738 0.082 0.000 1.065 88 Q HN 0.248 nan 8.270 nan 0.000 0.535 89 A N 0.850 123.614 122.820 -0.093 0.000 2.209 89 A HA -0.151 4.171 4.320 0.002 0.000 0.212 89 A C 1.752 179.483 177.584 0.245 0.000 1.158 89 A CA 1.174 53.252 52.037 0.069 0.000 0.742 89 A CB -0.096 18.853 19.000 -0.085 0.000 0.790 89 A HN 0.186 nan 8.150 nan 0.000 0.472 90 E N 1.463 121.725 120.200 0.104 0.000 2.033 90 E HA -0.145 4.206 4.350 0.002 0.000 0.189 90 E C 2.030 178.671 176.600 0.067 0.000 0.979 90 E CA 1.670 58.129 56.400 0.099 0.000 0.802 90 E CB -0.240 29.493 29.700 0.056 0.000 0.763 90 E HN 0.609 nan 8.360 nan 0.000 0.449 91 K N 0.144 120.555 120.400 0.019 0.000 2.360 91 K HA -0.090 4.231 4.320 0.002 0.000 0.201 91 K C 1.911 178.474 176.600 -0.062 0.000 1.046 91 K CA 1.330 57.607 56.287 -0.017 0.000 0.945 91 K CB -0.154 32.328 32.500 -0.029 0.000 0.750 91 K HN 0.241 nan 8.250 nan 0.000 0.464 92 I N -0.210 120.307 120.570 -0.089 0.000 2.867 92 I HA -0.005 4.166 4.170 0.002 0.000 0.265 92 I C 0.157 175.984 176.117 -0.483 0.000 1.162 92 I CA 0.401 61.507 61.300 -0.323 0.000 1.471 92 I CB 0.389 38.132 38.000 -0.429 0.000 1.123 92 I HN -0.052 nan 8.210 nan 0.000 0.440 93 F N 0.836 120.778 119.950 -0.014 0.000 2.584 93 F HA 0.392 4.920 4.527 0.002 0.000 0.328 93 F C -2.437 173.365 175.800 0.003 0.000 1.407 93 F CA -2.616 55.384 58.000 0.000 0.000 1.145 93 F CB -0.333 38.673 39.000 0.009 0.000 1.440 93 F HN -0.279 nan 8.300 nan 0.000 0.580 94 P HA 0.078 nan 4.420 nan 0.000 0.259 94 P C 0.793 178.147 177.300 0.090 0.000 1.163 94 P CA 1.259 64.411 63.100 0.086 0.000 0.760 94 P CB 0.392 32.119 31.700 0.046 0.000 0.762 98 K N 3.557 123.987 120.400 0.051 0.000 2.463 98 K HA 0.596 4.917 4.320 0.002 0.000 0.255 98 K C -1.489 175.172 176.600 0.101 0.000 0.942 98 K CA -0.800 55.525 56.287 0.063 0.000 0.814 98 K CB 2.582 35.094 32.500 0.020 0.000 1.122 98 K HN 0.683 nan 8.250 nan 0.000 0.425 99 Y N 4.499 124.813 120.300 0.022 0.000 2.350 99 Y HA 0.285 4.836 4.550 0.002 0.000 0.340 99 Y C -0.659 175.249 175.900 0.013 0.000 1.006 99 Y CA -1.135 56.980 58.100 0.025 0.000 1.166 99 Y CB 0.650 39.128 38.460 0.030 0.000 1.168 99 Y HN 0.426 nan 8.280 nan 0.000 0.502 100 I N 7.224 127.400 120.570 -0.657 0.000 2.337 100 I HA 0.116 4.288 4.170 0.002 0.000 0.285 100 I C 1.173 176.826 176.117 -0.775 0.000 1.041 100 I CA -0.186 60.806 61.300 -0.512 0.000 1.199 100 I CB 0.800 38.639 38.000 -0.269 0.000 1.370 100 I HN 0.843 nan 8.210 nan 0.000 0.470 101 E N 4.773 124.584 120.200 -0.648 0.000 2.085 101 E HA -0.270 4.082 4.350 0.002 0.000 0.194 101 E C 1.694 178.175 176.600 -0.197 0.000 0.994 101 E CA 1.744 57.911 56.400 -0.388 0.000 0.801 101 E CB 0.269 29.930 29.700 -0.066 0.000 0.743 101 E HN 0.681 nan 8.360 nan 0.000 0.453 102 E N -0.642 119.465 120.200 -0.155 0.000 2.169 102 E HA -0.230 4.121 4.350 0.002 0.000 0.202 102 E C 1.279 177.827 176.600 -0.086 0.000 1.016 102 E CA 2.015 58.359 56.400 -0.093 0.000 0.817 102 E CB -0.005 29.646 29.700 -0.082 0.000 0.736 102 E HN 0.416 nan 8.360 nan 0.000 0.462 103 T N -2.938 111.544 114.554 -0.121 0.000 3.043 103 T HA 0.132 4.483 4.350 0.002 0.000 0.272 103 T C 0.344 174.995 174.700 -0.081 0.000 0.990 103 T CA 0.222 62.271 62.100 -0.085 0.000 0.897 103 T CB 0.106 68.928 68.868 -0.076 0.000 1.111 103 T HN 0.225 nan 8.240 nan 0.000 0.529 104 N N 0.345 118.963 118.700 -0.137 0.000 2.758 104 N HA -0.149 4.592 4.740 0.002 0.000 0.248 104 N C -0.841 174.667 175.510 -0.004 0.000 1.076 104 N CA 0.467 53.504 53.050 -0.022 0.000 0.696 104 N CB -1.787 36.751 38.487 0.086 0.000 0.979 104 N HN 0.476 nan 8.380 nan 0.000 0.550 105 V N 0.097 119.926 119.914 -0.142 0.000 2.815 105 V HA 0.666 4.787 4.120 0.002 0.000 0.314 105 V C 0.231 176.301 176.094 -0.040 0.000 1.064 105 V CA -0.804 61.455 62.300 -0.069 0.000 0.952 105 V CB 2.196 33.968 31.823 -0.085 0.000 1.020 105 V HN -0.006 nan 8.190 nan 0.000 0.439 106 V N 5.144 125.086 119.914 0.048 0.000 2.448 106 V HA 0.493 4.615 4.120 0.002 0.000 0.295 106 V C -0.361 175.768 176.094 0.058 0.000 1.025 106 V CA -0.481 61.894 62.300 0.126 0.000 0.859 106 V CB 1.644 33.644 31.823 0.295 0.000 0.988 106 V HN 0.580 nan 8.190 nan 0.000 0.431 107 L N 5.953 127.192 121.223 0.027 0.000 2.309 107 L HA 0.646 4.987 4.340 0.002 0.000 0.282 107 L C -0.711 176.137 176.870 -0.036 0.000 1.036 107 L CA -0.470 54.362 54.840 -0.012 0.000 0.806 107 L CB 1.797 43.841 42.059 -0.025 0.000 1.220 107 L HN 0.478 nan 8.230 nan 0.000 0.429 108 I N 2.223 122.739 120.570 -0.091 0.000 2.447 108 I HA 0.524 4.695 4.170 0.002 0.000 0.287 108 I C 0.758 176.787 176.117 -0.146 0.000 1.023 108 I CA -0.304 60.877 61.300 -0.199 0.000 1.083 108 I CB 1.614 39.350 38.000 -0.439 0.000 1.245 108 I HN 0.835 nan 8.210 nan 0.000 0.434 109 G N 5.481 114.222 108.800 -0.097 0.000 2.564 109 G HA2 -0.297 3.664 3.960 0.002 0.000 0.273 109 G HA3 -0.297 3.664 3.960 0.002 0.000 0.273 109 G C -0.166 174.712 174.900 -0.036 0.000 1.242 109 G CA 0.596 45.669 45.100 -0.045 0.000 0.951 109 G HN 0.748 nan 8.290 nan 0.000 0.564 110 D N -0.010 120.375 120.400 -0.024 0.000 2.563 110 D HA 0.453 5.094 4.640 0.002 0.000 0.237 110 D C 1.091 177.379 176.300 -0.021 0.000 1.282 110 D CA -0.061 53.926 54.000 -0.021 0.000 0.816 110 D CB 0.742 41.535 40.800 -0.012 0.000 1.066 110 D HN 0.301 nan 8.370 nan 0.000 0.501 111 K N -0.302 120.083 120.400 -0.024 0.000 2.517 111 K HA 0.281 4.602 4.320 0.002 0.000 0.210 111 K C -0.600 175.986 176.600 -0.025 0.000 1.166 111 K CA 0.030 56.306 56.287 -0.019 0.000 1.030 111 K CB 2.064 34.559 32.500 -0.010 0.000 0.974 111 K HN -0.085 nan 8.250 nan 0.000 0.585 112 V N 1.617 121.508 119.914 -0.038 0.000 2.487 112 V HA 0.485 4.606 4.120 0.002 0.000 0.298 112 V C -0.896 175.172 176.094 -0.045 0.000 1.028 112 V CA -0.879 61.395 62.300 -0.043 0.000 0.860 112 V CB 1.948 33.735 31.823 -0.061 0.000 0.991 112 V HN 0.112 nan 8.190 nan 0.000 0.427 113 R N 3.664 124.142 120.500 -0.036 0.000 2.532 113 R HA 0.791 5.132 4.340 0.002 0.000 0.297 113 R C -1.998 174.276 176.300 -0.042 0.000 0.984 113 R CA -0.394 55.685 56.100 -0.036 0.000 0.884 113 R CB 2.159 32.435 30.300 -0.041 0.000 1.182 113 R HN 0.522 nan 8.270 nan 0.000 0.442 114 V N 3.438 123.332 119.914 -0.034 0.000 2.495 114 V HA 0.470 4.591 4.120 0.002 0.000 0.298 114 V C 0.006 176.046 176.094 -0.091 0.000 1.031 114 V CA -0.658 61.592 62.300 -0.084 0.000 0.871 114 V CB 1.469 33.214 31.823 -0.131 0.000 0.988 114 V HN 0.960 nan 8.190 nan 0.000 0.432 115 S N 2.092 117.738 115.700 -0.089 0.000 2.726 115 S HA 0.430 4.902 4.470 0.002 0.000 0.308 115 S C 0.733 175.332 174.600 -0.000 0.000 1.115 115 S CA -0.218 57.951 58.200 -0.052 0.000 0.965 115 S CB 1.654 64.825 63.200 -0.050 0.000 1.145 115 S HN 0.886 nan 8.310 nan 0.000 0.532 116 E N -0.572 119.637 120.200 0.016 0.000 2.515 116 E HA -0.032 4.320 4.350 0.002 0.000 0.201 116 E C 0.642 177.342 176.600 0.166 0.000 1.071 116 E CA 0.607 57.050 56.400 0.073 0.000 0.880 116 E CB -0.373 29.337 29.700 0.017 0.000 0.828 116 E HN 0.529 nan 8.360 nan 0.000 0.540 117 I N 0.339 120.937 120.570 0.048 0.000 3.968 117 I HA 0.314 4.485 4.170 0.002 0.000 0.328 117 I C 0.775 176.761 176.117 -0.218 0.000 1.290 117 I CA 0.656 61.944 61.300 -0.021 0.000 1.163 117 I CB 1.266 39.244 38.000 -0.037 0.000 1.024 117 I HN 0.315 nan 8.210 nan 0.000 0.413 118 G N -0.842 107.731 108.800 -0.377 0.000 2.359 118 G HA2 0.267 4.228 3.960 0.002 0.000 0.293 118 G HA3 0.267 4.228 3.960 0.002 0.000 0.293 118 G C -1.696 172.941 174.900 -0.438 0.000 1.300 118 G CA -0.758 43.938 45.100 -0.673 0.000 0.888 118 G HN -0.229 nan 8.290 nan 0.000 0.541 119 V N 0.741 120.433 119.914 -0.371 0.000 2.472 119 V HA 0.587 4.708 4.120 0.002 0.000 0.290 119 V C 0.075 176.098 176.094 -0.119 0.000 1.037 119 V CA -0.491 61.699 62.300 -0.183 0.000 0.908 119 V CB 1.530 33.286 31.823 -0.111 0.000 0.985 119 V HN 0.668 nan 8.190 nan 0.000 0.454 120 E N 2.445 122.598 120.200 -0.080 0.000 2.183 120 E HA 0.714 5.065 4.350 0.002 0.000 0.271 120 E C 0.123 176.700 176.600 -0.038 0.000 0.919 120 E CA -0.171 56.194 56.400 -0.058 0.000 0.781 120 E CB 2.148 31.816 29.700 -0.053 0.000 1.140 120 E HN 1.027 nan 8.360 nan 0.000 0.402 121 G N 0.452 109.235 108.800 -0.028 0.000 2.340 121 G HA2 0.129 4.090 3.960 0.002 0.000 0.527 121 G HA3 0.129 4.090 3.960 0.002 0.000 0.527 121 G C -1.315 173.582 174.900 -0.006 0.000 1.381 121 G CA -0.793 44.298 45.100 -0.015 0.000 1.001 121 G HN 0.396 nan 8.290 nan 0.000 0.626 122 V N -0.270 119.645 119.914 0.002 0.000 3.130 122 V HA 1.030 5.152 4.120 0.002 0.000 0.310 122 V C 1.066 177.172 176.094 0.020 0.000 1.158 122 V CA 0.371 62.677 62.300 0.009 0.000 1.029 122 V CB 1.038 32.864 31.823 0.005 0.000 1.057 122 V HN 2.997 nan 8.190 nan 0.000 0.436 123 G N 1.845 110.661 108.800 0.026 0.000 2.631 123 G HA2 -0.031 3.930 3.960 0.002 0.000 0.504 123 G HA3 -0.031 3.930 3.960 0.002 0.000 0.504 123 G C -2.031 172.899 174.900 0.051 0.000 1.306 123 G CA -0.034 45.087 45.100 0.034 0.000 0.897 123 G HN 0.661 nan 8.290 nan 0.000 0.520 124 P HA -0.005 nan 4.420 nan 0.000 0.219 124 P C 1.959 179.337 177.300 0.130 0.000 1.150 124 P CA 1.779 64.928 63.100 0.081 0.000 0.814 124 P CB 0.038 31.779 31.700 0.068 0.000 0.787 125 V N 0.723 120.721 119.914 0.141 0.000 2.453 125 V HA -0.173 3.948 4.120 0.002 0.000 0.247 125 V C 2.851 179.052 176.094 0.177 0.000 1.048 125 V CA 1.942 64.377 62.300 0.225 0.000 1.049 125 V CB -1.512 30.399 31.823 0.147 0.000 0.672 125 V HN 0.099 nan 8.190 nan 0.000 0.457 126 A N -0.373 122.506 122.820 0.099 0.000 1.877 126 A HA -0.199 4.122 4.320 0.002 0.000 0.216 126 A C 2.190 179.843 177.584 0.116 0.000 1.186 126 A CA 1.641 53.726 52.037 0.079 0.000 0.620 126 A CB -0.469 18.555 19.000 0.040 0.000 0.822 126 A HN 0.478 nan 8.150 nan 0.000 0.443 127 E N -0.427 119.837 120.200 0.107 0.000 2.085 127 E HA -0.221 4.130 4.350 0.002 0.000 0.194 127 E C 2.134 178.825 176.600 0.151 0.000 0.994 127 E CA 1.536 58.000 56.400 0.106 0.000 0.801 127 E CB -0.344 29.404 29.700 0.080 0.000 0.743 127 E HN 0.520 nan 8.360 nan 0.000 0.453 128 R N 0.937 121.554 120.500 0.195 0.000 2.115 128 R HA -0.010 4.332 4.340 0.002 0.000 0.230 128 R C 2.026 178.531 176.300 0.341 0.000 1.111 128 R CA 1.478 57.717 56.100 0.231 0.000 0.976 128 R CB -0.622 29.818 30.300 0.234 0.000 0.870 128 R HN 0.136 nan 8.270 nan 0.000 0.445 129 A N 0.775 123.828 122.820 0.388 0.000 1.877 129 A HA -0.154 4.167 4.320 0.002 0.000 0.216 129 A C 1.959 179.792 177.584 0.414 0.000 1.186 129 A CA 1.711 54.003 52.037 0.425 0.000 0.620 129 A CB -0.435 18.727 19.000 0.270 0.000 0.822 129 A HN 0.378 nan 8.150 nan 0.000 0.443 130 K N -0.556 120.001 120.400 0.262 0.000 2.113 130 K HA -0.176 4.145 4.320 0.002 0.000 0.208 130 K C 2.216 178.983 176.600 0.280 0.000 1.047 130 K CA 1.733 58.148 56.287 0.213 0.000 0.928 130 K CB -0.194 32.365 32.500 0.099 0.000 0.716 130 K HN 0.411 nan 8.250 nan 0.000 0.446 131 R N 0.547 121.193 120.500 0.243 0.000 2.115 131 R HA 0.013 4.354 4.340 0.002 0.000 0.226 131 R C 2.335 178.796 176.300 0.268 0.000 1.100 131 R CA 0.592 56.820 56.100 0.214 0.000 0.980 131 R CB -0.162 30.223 30.300 0.141 0.000 0.875 131 R HN 0.177 nan 8.270 nan 0.000 0.445 132 L N -0.039 121.388 121.223 0.340 0.000 2.056 132 L HA -0.136 4.205 4.340 0.002 0.000 0.207 132 L C 2.055 179.297 176.870 0.620 0.000 1.078 132 L CA 1.302 56.365 54.840 0.373 0.000 0.749 132 L CB -0.212 42.019 42.059 0.287 0.000 0.901 132 L HN 0.152 nan 8.230 nan 0.000 0.433 133 F N 1.271 121.574 119.950 0.588 0.000 2.091 133 F HA -0.319 4.209 4.527 0.002 0.000 0.299 133 F C 2.358 178.355 175.800 0.328 0.000 1.103 133 F CA 2.132 60.410 58.000 0.463 0.000 1.228 133 F CB 0.012 39.114 39.000 0.169 0.000 0.984 133 F HN 0.122 nan 8.300 nan 0.000 0.477 134 E N -0.446 120.054 120.200 0.500 0.000 2.153 134 E HA -0.252 4.099 4.350 0.002 0.000 0.194 134 E C 1.957 178.687 176.600 0.218 0.000 0.988 134 E CA 1.211 57.807 56.400 0.326 0.000 0.811 134 E CB -0.157 29.683 29.700 0.233 0.000 0.746 134 E HN 0.330 nan 8.360 nan 0.000 0.466 135 E N 0.134 120.459 120.200 0.209 0.000 2.106 135 E HA -0.145 4.207 4.350 0.002 0.000 0.192 135 E C 1.405 178.027 176.600 0.037 0.000 0.984 135 E CA 0.995 57.445 56.400 0.083 0.000 0.806 135 E CB -0.178 29.536 29.700 0.024 0.000 0.750 135 E HN 0.214 nan 8.360 nan 0.000 0.458 136 F N 0.122 120.086 119.950 0.022 0.000 2.134 136 F HA -0.126 4.402 4.527 0.002 0.000 0.299 136 F C 2.078 177.844 175.800 -0.055 0.000 1.097 136 F CA 1.010 58.987 58.000 -0.038 0.000 1.264 136 F CB -0.256 38.685 39.000 -0.099 0.000 1.001 136 F HN 0.035 nan 8.300 nan 0.000 0.479 137 L N -0.223 121.082 121.223 0.137 0.000 1.994 137 L HA -0.186 4.155 4.340 0.002 0.000 0.208 137 L C 0.892 177.809 176.870 0.078 0.000 1.071 137 L CA 1.060 55.960 54.840 0.100 0.000 0.745 137 L CB -0.779 41.374 42.059 0.156 0.000 0.892 137 L HN -0.072 nan 8.230 nan 0.000 0.431 138 K N 2.122 122.566 120.400 0.074 0.000 2.437 138 K HA 0.014 4.336 4.320 0.002 0.000 0.277 138 K C -0.063 176.548 176.600 0.018 0.000 1.073 138 K CA 0.161 56.475 56.287 0.044 0.000 1.105 138 K CB 0.120 32.641 32.500 0.036 0.000 0.881 138 K HN 0.207 nan 8.250 nan 0.000 0.475 139 R N 0.000 120.511 120.500 0.018 0.000 2.786 139 R HA 0.000 4.341 4.340 0.002 0.000 0.208 139 R CA 0.000 56.103 56.100 0.005 0.000 0.921 139 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535