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_N 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 0.943 120.936 119.914 0.131 0.000 2.332 13 V HA -0.318 3.802 4.120 0.000 0.000 0.248 13 V C 2.685 178.833 176.094 0.090 0.000 1.055 13 V CA 2.655 65.015 62.300 0.101 0.000 1.038 13 V CB -0.746 31.085 31.823 0.014 0.000 0.651 13 V HN 0.676 nan 8.190 nan 0.000 0.450 14 A N -0.070 122.793 122.820 0.073 0.000 1.873 14 A HA -0.201 4.119 4.320 0.000 0.000 0.215 14 A C 2.119 179.742 177.584 0.065 0.000 1.186 14 A CA 1.817 53.886 52.037 0.053 0.000 0.616 14 A CB -0.508 18.514 19.000 0.038 0.000 0.823 14 A HN 0.528 nan 8.150 nan 0.000 0.442 15 E N 0.370 120.626 120.200 0.094 0.000 2.085 15 E HA -0.147 4.203 4.350 0.000 0.000 0.194 15 E C 1.913 178.547 176.600 0.056 0.000 0.994 15 E CA 1.139 57.583 56.400 0.074 0.000 0.801 15 E CB -0.454 29.300 29.700 0.090 0.000 0.743 15 E HN 0.632 nan 8.360 nan 0.000 0.453 16 L N 0.350 121.624 121.223 0.084 0.000 2.056 16 L HA -0.141 4.199 4.340 0.000 0.000 0.207 16 L C 2.137 179.036 176.870 0.048 0.000 1.078 16 L CA 1.123 56.000 54.840 0.061 0.000 0.749 16 L CB -0.383 41.738 42.059 0.103 0.000 0.901 16 L HN 0.167 nan 8.230 nan 0.000 0.433 17 N N 0.283 119.014 118.700 0.051 0.000 2.272 17 N HA -0.187 4.553 4.740 0.000 0.000 0.185 17 N C 1.451 176.974 175.510 0.022 0.000 1.014 17 N CA 0.869 53.937 53.050 0.031 0.000 0.870 17 N CB 0.005 38.507 38.487 0.026 0.000 0.975 17 N HN 0.212 nan 8.380 nan 0.000 0.433 18 N N -0.182 118.534 118.700 0.025 0.000 2.515 18 N HA 0.016 4.756 4.740 0.000 0.000 0.185 18 N C 0.306 175.829 175.510 0.021 0.000 1.109 18 N CA 0.412 53.474 53.050 0.019 0.000 0.903 18 N CB 0.199 38.697 38.487 0.018 0.000 0.969 18 N HN 0.388 nan 8.380 nan 0.000 0.450 19 L N 0.453 121.689 121.223 0.023 0.000 2.818 19 L HA 0.203 4.543 4.340 0.000 0.000 0.243 19 L C -0.248 176.638 176.870 0.026 0.000 1.185 19 L CA -0.400 54.455 54.840 0.025 0.000 0.988 19 L CB 0.210 42.282 42.059 0.021 0.000 1.292 19 L HN -0.080 nan 8.230 nan 0.000 0.519 20 L N 1.125 122.360 121.223 0.019 0.000 2.540 20 L HA 0.097 4.437 4.340 0.000 0.000 0.276 20 L C 1.476 178.360 176.870 0.023 0.000 1.212 20 L CA 1.486 56.333 54.840 0.012 0.000 0.893 20 L CB -0.268 41.784 42.059 -0.011 0.000 1.138 20 L HN 0.459 nan 8.230 nan 0.000 0.491 21 G N 2.748 111.569 108.800 0.035 0.000 2.225 21 G HA2 -0.231 3.729 3.960 0.000 0.000 0.254 21 G HA3 -0.231 3.729 3.960 0.000 0.000 0.254 21 G C 0.626 175.553 174.900 0.046 0.000 0.988 21 G CA -0.170 44.957 45.100 0.045 0.000 0.625 21 G HN 0.471 nan 8.290 nan 0.000 0.527 22 R N 0.966 121.491 120.500 0.042 0.000 2.532 22 R HA 0.551 4.891 4.340 0.000 0.000 0.272 22 R C 0.235 176.559 176.300 0.040 0.000 1.032 22 R CA -0.815 55.310 56.100 0.042 0.000 1.089 22 R CB 0.596 30.919 30.300 0.040 0.000 1.098 22 R HN 0.542 nan 8.270 nan 0.000 0.526 23 E N 1.473 121.696 120.200 0.037 0.000 2.259 23 E HA 0.279 4.629 4.350 0.000 0.000 0.281 23 E C -0.604 176.016 176.600 0.033 0.000 1.037 23 E CA -0.536 55.886 56.400 0.036 0.000 0.854 23 E CB 0.806 30.525 29.700 0.032 0.000 1.051 23 E HN 0.389 nan 8.360 nan 0.000 0.409 24 V N 1.093 121.029 119.914 0.036 0.000 3.102 24 V HA 0.513 4.633 4.120 0.000 0.000 0.312 24 V C -0.956 175.161 176.094 0.039 0.000 1.135 24 V CA -1.070 61.249 62.300 0.033 0.000 1.022 24 V CB 1.730 33.570 31.823 0.029 0.000 1.056 24 V HN 0.794 nan 8.190 nan 0.000 0.436 25 Q N 1.072 120.893 119.800 0.034 0.000 2.333 25 Q HA 0.756 5.096 4.340 0.000 0.000 0.267 25 Q C -1.875 174.137 176.000 0.020 0.000 1.012 25 Q CA -0.692 55.132 55.803 0.034 0.000 0.824 25 Q CB 2.268 31.023 28.738 0.028 0.000 1.290 25 Q HN 0.824 nan 8.270 nan 0.000 0.449 26 V N 4.348 124.281 119.914 0.031 0.000 2.407 26 V HA 0.340 4.460 4.120 0.000 0.000 0.291 26 V C -0.453 175.622 176.094 -0.031 0.000 1.018 26 V CA -0.801 61.502 62.300 0.005 0.000 0.842 26 V CB 1.618 33.478 31.823 0.061 0.000 0.996 26 V HN 0.612 nan 8.190 nan 0.000 0.426 27 V N 6.707 126.500 119.914 -0.202 0.000 2.406 27 V HA 0.431 4.551 4.120 0.000 0.000 0.272 27 V C 0.102 176.140 176.094 -0.094 0.000 1.043 27 V CA -0.287 61.877 62.300 -0.228 0.000 0.915 27 V CB 1.247 32.711 31.823 -0.598 0.000 0.988 27 V HN 0.621 nan 8.190 nan 0.000 0.466 28 L N 3.766 124.999 121.223 0.016 0.000 2.344 28 L HA 0.419 4.759 4.340 0.000 0.000 0.272 28 L C 1.468 178.394 176.870 0.092 0.000 1.035 28 L CA -0.466 54.424 54.840 0.083 0.000 0.807 28 L CB 1.824 43.953 42.059 0.116 0.000 1.237 28 L HN 0.743 nan 8.230 nan 0.000 0.442 29 S N -0.489 115.303 115.700 0.153 0.000 2.547 29 S HA -0.126 4.344 4.470 0.000 0.000 0.235 29 S C 1.051 175.730 174.600 0.132 0.000 0.980 29 S CA 0.782 59.073 58.200 0.150 0.000 0.941 29 S CB -0.566 62.742 63.200 0.179 0.000 0.763 29 S HN 0.850 nan 8.310 nan 0.000 0.532 30 N N 0.940 119.703 118.700 0.104 0.000 2.314 30 N HA 0.230 4.970 4.740 0.000 0.000 0.200 30 N C 1.186 176.719 175.510 0.039 0.000 1.135 30 N CA 0.581 53.663 53.050 0.053 0.000 0.835 30 N CB -0.225 38.256 38.487 -0.009 0.000 0.989 30 N HN 0.540 nan 8.380 nan 0.000 0.478 31 G N -0.249 108.578 108.800 0.045 0.000 2.241 31 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 31 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 31 G C -0.276 174.632 174.900 0.013 0.000 0.998 31 G CA 0.047 45.163 45.100 0.028 0.000 0.621 31 G HN 0.488 nan 8.290 nan 0.000 0.519 32 E N -0.132 120.085 120.200 0.028 0.000 2.373 32 E HA 0.526 4.876 4.350 0.000 0.000 0.263 32 E C -0.402 176.192 176.600 -0.011 0.000 1.073 32 E CA -0.272 56.128 56.400 0.001 0.000 0.894 32 E CB 2.128 31.890 29.700 0.103 0.000 1.008 32 E HN 0.152 nan 8.360 nan 0.000 0.420 33 V N 2.998 122.829 119.914 -0.138 0.000 2.577 33 V HA 0.259 4.379 4.120 0.000 0.000 0.303 33 V C -1.363 174.569 176.094 -0.270 0.000 1.042 33 V CA -0.779 61.458 62.300 -0.106 0.000 0.872 33 V CB 0.797 32.569 31.823 -0.085 0.000 0.998 33 V HN 0.560 nan 8.190 nan 0.000 0.423 34 Y N 3.216 123.510 120.300 -0.011 0.000 2.364 34 Y HA 0.640 5.190 4.550 0.000 0.000 0.340 34 Y C 0.125 176.028 175.900 0.004 0.000 0.975 34 Y CA -0.575 57.529 58.100 0.006 0.000 1.089 34 Y CB 2.099 40.557 38.460 -0.003 0.000 1.192 34 Y HN 0.540 nan 8.280 nan 0.000 0.454 35 K N 2.213 122.679 120.400 0.110 0.000 2.345 35 K HA 0.832 5.152 4.320 0.000 0.000 0.255 35 K C -0.573 176.083 176.600 0.093 0.000 0.934 35 K CA -0.417 55.916 56.287 0.077 0.000 0.801 35 K CB 1.493 34.011 32.500 0.032 0.000 1.137 35 K HN 0.866 nan 8.250 nan 0.000 0.424 36 G N 1.092 109.939 108.800 0.077 0.000 2.490 36 G HA2 0.277 4.237 3.960 0.000 0.000 0.308 36 G HA3 0.277 4.237 3.960 0.000 0.000 0.308 36 G C -1.631 173.299 174.900 0.050 0.000 1.286 36 G CA -0.707 44.432 45.100 0.064 0.000 0.825 36 G HN 0.395 nan 8.290 nan 0.000 0.479 37 V N 0.881 120.822 119.914 0.045 0.000 2.498 37 V HA 0.363 4.483 4.120 0.000 0.000 0.279 37 V C 0.297 176.431 176.094 0.066 0.000 1.048 37 V CA -0.459 61.872 62.300 0.053 0.000 0.967 37 V CB 1.272 33.130 31.823 0.057 0.000 0.988 37 V HN 0.644 nan 8.190 nan 0.000 0.473 38 L N 4.833 126.094 121.223 0.063 0.000 2.433 38 L HA 0.196 4.536 4.340 0.000 0.000 0.275 38 L C 0.866 177.794 176.870 0.096 0.000 1.128 38 L CA 0.705 55.586 54.840 0.068 0.000 0.875 38 L CB 0.117 42.204 42.059 0.048 0.000 1.171 38 L HN 0.741 nan 8.230 nan 0.000 0.463 39 H N 4.150 123.214 119.070 -0.009 0.000 2.476 39 H HA 0.635 5.191 4.556 0.000 0.000 0.292 39 H C -0.149 175.185 175.328 0.010 0.000 1.019 39 H CA 0.624 56.667 56.048 -0.009 0.000 1.330 39 H CB 0.626 30.362 29.762 -0.043 0.000 1.451 39 H HN 0.678 nan 8.280 nan 0.000 0.535 40 A N -0.145 122.695 122.820 0.034 0.000 2.594 40 A HA 0.568 4.888 4.320 0.000 0.000 0.296 40 A C -1.827 175.790 177.584 0.055 0.000 1.061 40 A CA -0.358 51.681 52.037 0.003 0.000 0.689 40 A CB 1.083 20.101 19.000 0.029 0.000 1.280 40 A HN 0.066 nan 8.150 nan 0.000 0.406 41 V N 2.076 122.017 119.914 0.045 0.000 2.686 41 V HA 0.649 4.770 4.120 0.000 0.000 0.306 41 V C -0.968 175.155 176.094 0.049 0.000 1.065 41 V CA -0.671 61.667 62.300 0.063 0.000 0.894 41 V CB 1.848 33.710 31.823 0.066 0.000 1.004 41 V HN 1.118 nan 8.190 nan 0.000 0.424 42 D N 2.023 122.453 120.400 0.050 0.000 2.506 42 D HA 0.317 4.957 4.640 0.000 0.000 0.254 42 D C 0.562 176.858 176.300 -0.008 0.000 1.089 42 D CA -0.902 53.113 54.000 0.024 0.000 1.050 42 D CB 0.636 41.456 40.800 0.033 0.000 1.221 42 D HN 0.166 nan 8.370 nan 0.000 0.589 43 N N -0.564 118.117 118.700 -0.032 0.000 2.364 43 N HA -0.123 4.617 4.740 0.000 0.000 0.183 43 N C 1.044 176.476 175.510 -0.129 0.000 1.022 43 N CA 0.824 53.834 53.050 -0.067 0.000 0.883 43 N CB -0.138 38.308 38.487 -0.068 0.000 0.965 43 N HN 0.520 nan 8.380 nan 0.000 0.438 44 Q N 0.214 119.919 119.800 -0.158 0.000 2.403 44 Q HA 0.241 4.581 4.340 0.000 0.000 0.203 44 Q C 0.033 175.831 176.000 -0.338 0.000 0.932 44 Q CA -0.172 55.420 55.803 -0.352 0.000 0.945 44 Q CB 0.308 28.807 28.738 -0.399 0.000 1.045 44 Q HN 0.239 nan 8.270 nan 0.000 0.511 45 L N 0.967 122.126 121.223 -0.107 0.000 3.898 45 L HA -0.238 4.102 4.340 0.000 0.000 0.407 45 L C -0.609 176.346 176.870 0.142 0.000 1.207 45 L CA -0.227 54.630 54.840 0.028 0.000 0.931 45 L CB -1.665 40.415 42.059 0.036 0.000 2.014 45 L HN 0.344 nan 8.230 nan 0.000 0.858 46 N N 0.854 119.646 118.700 0.152 0.000 2.525 46 N HA 0.579 5.319 4.740 0.000 0.000 0.271 46 N C -0.050 175.551 175.510 0.153 0.000 1.194 46 N CA 0.125 53.302 53.050 0.212 0.000 0.964 46 N CB 1.538 40.150 38.487 0.209 0.000 1.126 46 N HN 0.227 nan 8.380 nan 0.000 0.452 47 I N 1.150 121.805 120.570 0.140 0.000 2.582 47 I HA 0.264 4.434 4.170 0.000 0.000 0.292 47 I C -0.656 175.504 176.117 0.072 0.000 1.066 47 I CA -0.945 60.417 61.300 0.104 0.000 1.053 47 I CB 2.293 40.349 38.000 0.092 0.000 1.241 47 I HN -0.011 nan 8.210 nan 0.000 0.421 48 V N 6.787 126.738 119.914 0.062 0.000 2.417 48 V HA 0.470 4.590 4.120 0.000 0.000 0.291 48 V C -0.077 175.997 176.094 -0.033 0.000 1.024 48 V CA -0.515 61.761 62.300 -0.040 0.000 0.861 48 V CB 1.668 33.513 31.823 0.036 0.000 0.985 48 V HN 0.448 nan 8.190 nan 0.000 0.436 49 L N 3.873 125.016 121.223 -0.133 0.000 2.331 49 L HA 0.892 5.232 4.340 0.000 0.000 0.275 49 L C 0.287 177.067 176.870 -0.151 0.000 1.022 49 L CA -0.557 54.243 54.840 -0.067 0.000 0.812 49 L CB 1.847 43.888 42.059 -0.031 0.000 1.257 49 L HN 0.716 nan 8.230 nan 0.000 0.435 50 A N 1.293 124.059 122.820 -0.089 0.000 2.340 50 A HA 0.476 4.796 4.320 0.000 0.000 0.331 50 A C 0.015 177.573 177.584 -0.044 0.000 1.140 50 A CA -0.593 51.356 52.037 -0.147 0.000 0.801 50 A CB 0.400 19.306 19.000 -0.156 0.000 1.234 50 A HN 0.936 nan 8.150 nan 0.000 0.469 51 N N -0.768 117.912 118.700 -0.034 0.000 2.686 51 N HA -0.148 4.592 4.740 0.000 0.000 0.261 51 N C -0.048 175.490 175.510 0.046 0.000 1.001 51 N CA 0.391 53.445 53.050 0.007 0.000 0.764 51 N CB -0.695 37.790 38.487 -0.003 0.000 0.898 51 N HN 1.047 nan 8.380 nan 0.000 0.544 52 A N 0.615 123.496 122.820 0.102 0.000 2.306 52 A HA 0.809 5.129 4.320 0.000 0.000 0.330 52 A C 0.359 178.102 177.584 0.266 0.000 1.146 52 A CA -0.128 52.017 52.037 0.179 0.000 0.827 52 A CB 1.271 20.398 19.000 0.212 0.000 1.178 52 A HN 0.408 nan 8.150 nan 0.000 0.490 53 S N 0.769 116.598 115.700 0.214 0.000 2.569 53 S HA 0.689 5.159 4.470 0.000 0.000 0.280 53 S C -0.620 173.954 174.600 -0.043 0.000 1.111 53 S CA -0.841 57.442 58.200 0.138 0.000 0.887 53 S CB 1.425 64.639 63.200 0.025 0.000 1.095 53 S HN 1.018 nan 8.310 nan 0.000 0.476 54 N N 0.976 119.558 118.700 -0.196 0.000 2.530 54 N HA 0.460 5.200 4.740 0.000 0.000 0.283 54 N C 0.472 175.838 175.510 -0.239 0.000 1.238 54 N CA -0.996 51.730 53.050 -0.539 0.000 0.971 54 N CB 0.198 38.225 38.487 -0.768 0.000 1.195 54 N HN 0.437 nan 8.380 nan 0.000 0.583 55 K N -0.583 119.684 120.400 -0.220 0.000 2.211 55 K HA 0.030 4.350 4.320 0.000 0.000 0.203 55 K C 1.198 177.752 176.600 -0.077 0.000 1.050 55 K CA 1.093 57.310 56.287 -0.117 0.000 0.945 55 K CB -0.726 31.718 32.500 -0.094 0.000 0.732 55 K HN 0.716 nan 8.250 nan 0.000 0.451 56 A N 0.295 123.072 122.820 -0.072 0.000 2.252 56 A HA 0.234 4.554 4.320 0.000 0.000 0.207 56 A C 1.378 178.942 177.584 -0.034 0.000 1.194 56 A CA 0.977 52.992 52.037 -0.036 0.000 0.809 56 A CB -0.508 18.485 19.000 -0.013 0.000 0.814 56 A HN 0.379 nan 8.150 nan 0.000 0.482 57 G N -0.640 108.131 108.800 -0.048 0.000 2.184 57 G HA2 -0.272 3.688 3.960 0.000 0.000 0.264 57 G HA3 -0.272 3.688 3.960 0.000 0.000 0.264 57 G C -0.039 174.825 174.900 -0.060 0.000 0.975 57 G CA 0.426 45.497 45.100 -0.048 0.000 0.642 57 G HN 0.673 nan 8.290 nan 0.000 0.536 58 E N 0.141 120.317 120.200 -0.040 0.000 2.383 58 E HA 0.527 4.877 4.350 0.000 0.000 0.264 58 E C -0.090 176.385 176.600 -0.209 0.000 1.050 58 E CA 0.131 56.454 56.400 -0.127 0.000 0.896 58 E CB 0.492 30.203 29.700 0.017 0.000 0.982 58 E HN 0.163 nan 8.360 nan 0.000 0.424 59 K N 1.704 121.793 120.400 -0.519 0.000 2.443 59 K HA 0.480 4.800 4.320 0.000 0.000 0.252 59 K C -1.438 174.715 176.600 -0.744 0.000 0.933 59 K CA -0.392 55.667 56.287 -0.379 0.000 0.792 59 K CB 1.063 33.444 32.500 -0.198 0.000 1.185 59 K HN 0.281 nan 8.250 nan 0.000 0.425 60 F N 0.705 120.676 119.950 0.034 0.000 2.565 60 F HA 0.374 4.901 4.527 -0.000 0.000 0.313 60 F C 1.475 177.253 175.800 -0.037 0.000 1.091 60 F CA -1.040 56.962 58.000 0.002 0.000 0.915 60 F CB 1.663 40.662 39.000 -0.002 0.000 1.208 60 F HN 0.560 nan 8.300 nan 0.000 0.453 61 N N 1.481 120.236 118.700 0.091 0.000 2.188 61 N HA -0.047 4.693 4.740 0.000 0.000 0.184 61 N C -0.125 175.342 175.510 -0.072 0.000 1.018 61 N CA 1.108 54.160 53.050 0.003 0.000 0.858 61 N CB 0.271 38.754 38.487 -0.006 0.000 0.989 61 N HN 0.605 nan 8.380 nan 0.000 0.426 62 R N -0.120 120.328 120.500 -0.087 0.000 2.651 62 R HA 0.483 4.823 4.340 0.000 0.000 0.278 62 R C -1.535 174.532 176.300 -0.388 0.000 1.010 62 R CA -0.672 55.223 56.100 -0.342 0.000 0.896 62 R CB 2.759 32.738 30.300 -0.534 0.000 1.211 62 R HN -0.173 nan 8.270 nan 0.000 0.456 63 V N 3.734 123.328 119.914 -0.533 0.000 2.483 63 V HA 0.441 4.561 4.120 0.000 0.000 0.297 63 V C -1.120 174.639 176.094 -0.558 0.000 1.027 63 V CA -0.711 61.298 62.300 -0.485 0.000 0.855 63 V CB 1.479 33.026 31.823 -0.459 0.000 0.995 63 V HN 0.564 nan 8.190 nan 0.000 0.424 64 F N 5.421 125.281 119.950 -0.151 0.000 2.313 64 F HA 0.578 5.105 4.527 0.000 0.000 0.369 64 F C 0.496 176.231 175.800 -0.108 0.000 1.109 64 F CA -0.282 57.667 58.000 -0.085 0.000 1.132 64 F CB 0.609 39.575 39.000 -0.057 0.000 1.291 64 F HN 0.266 nan 8.300 nan 0.000 0.496 68 R N 0.193 120.295 120.500 -0.663 0.000 2.200 68 R HA -0.050 4.290 4.340 0.000 0.000 0.234 68 R C 0.441 176.451 176.300 -0.482 0.000 1.127 68 R CA 2.277 58.029 56.100 -0.580 0.000 0.989 68 R CB -0.310 29.529 30.300 -0.770 0.000 0.869 68 R HN 0.560 nan 8.270 nan 0.000 0.459 69 Y N -0.637 119.615 120.300 -0.079 0.000 2.485 69 Y HA 0.254 4.804 4.550 -0.000 0.000 0.260 69 Y C 0.308 176.218 175.900 0.017 0.000 1.173 69 Y CA -0.402 57.683 58.100 -0.024 0.000 1.252 69 Y CB 0.569 39.008 38.460 -0.036 0.000 1.123 69 Y HN -0.116 nan 8.280 nan 0.000 0.524 70 I N 0.325 120.974 120.570 0.132 0.000 2.416 70 I HA 0.033 4.203 4.170 0.000 0.000 0.288 70 I C 0.711 176.900 176.117 0.120 0.000 1.051 70 I CA -0.107 61.270 61.300 0.129 0.000 1.375 70 I CB 1.329 39.423 38.000 0.156 0.000 1.407 70 I HN -0.028 nan 8.210 nan 0.000 0.516 71 V N 5.350 125.318 119.914 0.090 0.000 2.374 71 V HA 0.011 4.131 4.120 0.000 0.000 0.241 71 V C 0.444 176.680 176.094 0.238 0.000 1.034 71 V CA 0.972 63.356 62.300 0.142 0.000 1.037 71 V CB -0.501 31.404 31.823 0.137 0.000 0.682 71 V HN 0.853 nan 8.190 nan 0.000 0.463 72 H N -1.760 117.365 119.070 0.091 0.000 3.014 72 H HA 0.538 5.094 4.556 0.000 0.000 0.337 72 H C -1.932 173.418 175.328 0.037 0.000 1.320 72 H CA -1.145 54.941 56.048 0.065 0.000 1.128 72 H CB 1.795 31.577 29.762 0.034 0.000 1.862 72 H HN 0.035 nan 8.280 nan 0.000 0.536 73 I N 2.460 123.089 120.570 0.100 0.000 2.465 73 I HA 0.288 4.458 4.170 0.000 0.000 0.291 73 I C -0.558 175.578 176.117 0.032 0.000 1.014 73 I CA -0.583 60.728 61.300 0.019 0.000 1.093 73 I CB 1.492 39.475 38.000 -0.028 0.000 1.267 73 I HN 0.573 nan 8.210 nan 0.000 0.431 74 D N 3.504 123.937 120.400 0.056 0.000 2.342 74 D HA 0.366 5.006 4.640 0.000 0.000 0.243 74 D C -0.039 176.272 176.300 0.018 0.000 1.019 74 D CA -0.330 53.702 54.000 0.053 0.000 0.864 74 D CB 2.193 43.056 40.800 0.106 0.000 1.315 74 D HN 0.492 nan 8.370 nan 0.000 0.468 75 S N -0.797 114.906 115.700 0.005 0.000 2.592 75 S HA 0.306 4.776 4.470 0.000 0.000 0.271 75 S C 0.988 175.598 174.600 0.017 0.000 1.326 75 S CA -0.284 57.920 58.200 0.007 0.000 1.024 75 S CB 1.136 64.337 63.200 0.002 0.000 0.921 75 S HN 0.575 nan 8.310 nan 0.000 0.527 76 T N -1.757 112.809 114.554 0.020 0.000 2.975 76 T HA 0.292 4.642 4.350 0.000 0.000 0.257 76 T C 0.043 174.755 174.700 0.020 0.000 1.003 76 T CA -0.349 61.764 62.100 0.021 0.000 0.932 76 T CB -0.293 68.588 68.868 0.023 0.000 1.087 76 T HN 0.716 nan 8.240 nan 0.000 0.512 77 E N 1.386 121.599 120.200 0.021 0.000 2.242 77 E HA 0.509 4.859 4.350 0.000 0.000 0.275 77 E C -0.479 176.133 176.600 0.019 0.000 1.002 77 E CA -0.881 55.533 56.400 0.022 0.000 0.841 77 E CB 1.510 31.227 29.700 0.029 0.000 1.109 77 E HN 0.259 nan 8.360 nan 0.000 0.394 78 R N 1.587 122.097 120.500 0.017 0.000 2.459 78 R HA 0.313 4.653 4.340 0.000 0.000 0.281 78 R C 0.200 176.506 176.300 0.010 0.000 1.050 78 R CA -0.920 55.188 56.100 0.013 0.000 1.055 78 R CB 0.713 31.020 30.300 0.013 0.000 1.045 78 R HN 0.233 nan 8.270 nan 0.000 0.495 79 R N 1.336 121.840 120.500 0.005 0.000 2.774 79 R HA 0.135 4.475 4.340 0.000 0.000 0.269 79 R C 0.574 176.852 176.300 -0.037 0.000 1.068 79 R CA -0.159 55.938 56.100 -0.006 0.000 1.180 79 R CB 0.195 30.496 30.300 0.002 0.000 1.077 79 R HN 0.525 nan 8.270 nan 0.000 0.513 80 I N 1.602 122.107 120.570 -0.108 0.000 2.752 80 I HA -0.144 4.026 4.170 0.000 0.000 0.287 80 I C 1.389 177.428 176.117 -0.129 0.000 1.188 80 I CA 0.374 61.571 61.300 -0.173 0.000 1.427 80 I CB 0.283 37.992 38.000 -0.486 0.000 1.365 80 I HN 0.431 nan 8.210 nan 0.000 0.585 84 E N 1.156 121.336 120.200 -0.034 0.000 2.107 84 E HA -0.070 4.280 4.350 0.000 0.000 0.191 84 E C 1.314 178.012 176.600 0.164 0.000 0.982 84 E CA 1.362 57.820 56.400 0.097 0.000 0.809 84 E CB -0.126 29.698 29.700 0.206 0.000 0.756 84 E HN 0.248 nan 8.360 nan 0.000 0.459 85 F N 0.632 120.462 119.950 -0.201 0.000 2.102 85 F HA -0.130 4.397 4.527 0.000 0.000 0.298 85 F C 2.057 177.836 175.800 -0.036 0.000 1.105 85 F CA 1.861 59.635 58.000 -0.377 0.000 1.239 85 F CB -0.574 38.050 39.000 -0.628 0.000 0.991 85 F HN 0.115 nan 8.300 nan 0.000 0.474 86 A N 0.198 123.131 122.820 0.188 0.000 1.902 86 A HA -0.256 4.064 4.320 0.000 0.000 0.217 86 A C 2.222 179.834 177.584 0.048 0.000 1.181 86 A CA 1.971 54.102 52.037 0.157 0.000 0.623 86 A CB -0.900 18.229 19.000 0.214 0.000 0.818 86 A HN 0.501 nan 8.150 nan 0.000 0.443 87 K N -0.444 119.976 120.400 0.034 0.000 2.032 87 K HA -0.217 4.103 4.320 0.000 0.000 0.209 87 K C 2.223 178.827 176.600 0.008 0.000 1.048 87 K CA 1.960 58.261 56.287 0.024 0.000 0.927 87 K CB -0.229 32.285 32.500 0.024 0.000 0.712 87 K HN 0.622 nan 8.250 nan 0.000 0.441 88 Q N -0.695 119.109 119.800 0.007 0.000 2.172 88 Q HA -0.037 4.303 4.340 0.000 0.000 0.200 88 Q C 2.080 178.021 176.000 -0.098 0.000 0.964 88 Q CA 1.056 56.845 55.803 -0.024 0.000 0.855 88 Q CB 0.001 28.774 28.738 0.059 0.000 0.918 88 Q HN 0.444 nan 8.270 nan 0.000 0.444 89 A N 1.084 123.802 122.820 -0.171 0.000 1.969 89 A HA -0.235 4.085 4.320 0.000 0.000 0.218 89 A C 1.895 179.545 177.584 0.110 0.000 1.169 89 A CA 1.624 53.635 52.037 -0.044 0.000 0.635 89 A CB -0.379 18.605 19.000 -0.026 0.000 0.810 89 A HN 0.325 nan 8.150 nan 0.000 0.445 90 E N 0.530 120.771 120.200 0.069 0.000 2.085 90 E HA -0.208 4.142 4.350 0.000 0.000 0.194 90 E C 1.849 178.461 176.600 0.019 0.000 0.994 90 E CA 1.951 58.399 56.400 0.080 0.000 0.801 90 E CB -0.225 29.509 29.700 0.056 0.000 0.743 90 E HN 0.642 nan 8.360 nan 0.000 0.453 91 K N -0.187 120.192 120.400 -0.035 0.000 2.057 91 K HA -0.082 4.238 4.320 0.000 0.000 0.207 91 K C 2.198 178.714 176.600 -0.140 0.000 1.049 91 K CA 1.621 57.867 56.287 -0.069 0.000 0.931 91 K CB -0.186 32.269 32.500 -0.076 0.000 0.714 91 K HN 0.237 nan 8.250 nan 0.000 0.440 92 I N -0.248 120.168 120.570 -0.257 0.000 2.439 92 I HA -0.145 4.026 4.170 0.000 0.000 0.251 92 I C 0.195 175.891 176.117 -0.701 0.000 1.139 92 I CA 0.851 61.812 61.300 -0.565 0.000 1.438 92 I CB 0.192 37.662 38.000 -0.884 0.000 1.085 92 I HN -0.034 nan 8.210 nan 0.000 0.427 93 F N 1.141 121.085 119.950 -0.009 0.000 2.564 93 F HA 0.392 4.919 4.527 0.000 0.000 0.361 93 F C -2.488 173.316 175.800 0.006 0.000 1.161 93 F CA -2.549 55.453 58.000 0.003 0.000 1.198 93 F CB -0.014 38.993 39.000 0.012 0.000 1.424 93 F HN -0.292 nan 8.300 nan 0.000 0.517 94 P HA 0.148 nan 4.420 nan 0.000 0.261 94 P C 0.704 178.058 177.300 0.090 0.000 1.183 94 P CA 0.893 64.041 63.100 0.081 0.000 0.761 94 P CB 0.466 32.193 31.700 0.044 0.000 0.785 98 K N 2.893 123.351 120.400 0.098 0.000 2.565 98 K HA 0.570 4.890 4.320 0.000 0.000 0.249 98 K C -1.862 174.817 176.600 0.132 0.000 0.958 98 K CA -0.701 55.645 56.287 0.098 0.000 0.806 98 K CB 1.955 34.483 32.500 0.048 0.000 1.194 98 K HN 0.709 nan 8.250 nan 0.000 0.434 99 Y N 5.206 125.535 120.300 0.049 0.000 2.319 99 Y HA 0.393 4.943 4.550 0.000 0.000 0.328 99 Y C -0.750 175.167 175.900 0.027 0.000 1.133 99 Y CA -0.419 57.709 58.100 0.046 0.000 1.265 99 Y CB 0.632 39.121 38.460 0.048 0.000 1.218 99 Y HN 0.457 nan 8.280 nan 0.000 0.508 100 I N 7.027 127.158 120.570 -0.732 0.000 2.405 100 I HA 0.151 4.321 4.170 0.000 0.000 0.280 100 I C 0.946 176.581 176.117 -0.803 0.000 1.027 100 I CA -0.294 60.681 61.300 -0.542 0.000 1.161 100 I CB 1.472 39.303 38.000 -0.282 0.000 1.300 100 I HN 0.749 nan 8.210 nan 0.000 0.463 101 E N 4.342 124.183 120.200 -0.599 0.000 2.204 101 E HA -0.216 4.134 4.350 0.000 0.000 0.194 101 E C 1.665 178.170 176.600 -0.158 0.000 0.989 101 E CA 1.016 57.226 56.400 -0.317 0.000 0.824 101 E CB 0.359 30.069 29.700 0.017 0.000 0.756 101 E HN 0.693 nan 8.360 nan 0.000 0.477 102 E N -0.263 119.850 120.200 -0.144 0.000 2.118 102 E HA -0.169 4.181 4.350 0.000 0.000 0.195 102 E C 1.254 177.805 176.600 -0.081 0.000 0.992 102 E CA 1.773 58.123 56.400 -0.084 0.000 0.804 102 E CB 0.155 29.811 29.700 -0.074 0.000 0.741 102 E HN 0.254 nan 8.360 nan 0.000 0.458 103 T N -2.921 111.560 114.554 -0.121 0.000 3.111 103 T HA 0.117 4.467 4.350 0.000 0.000 0.284 103 T C 0.270 174.916 174.700 -0.089 0.000 0.983 103 T CA 0.213 62.260 62.100 -0.088 0.000 0.900 103 T CB 0.061 68.882 68.868 -0.078 0.000 1.132 103 T HN 0.193 nan 8.240 nan 0.000 0.531 104 N N 0.256 118.866 118.700 -0.150 0.000 2.758 104 N HA -0.150 4.590 4.740 0.000 0.000 0.248 104 N C -0.887 174.606 175.510 -0.028 0.000 1.076 104 N CA 0.556 53.582 53.050 -0.040 0.000 0.696 104 N CB -1.772 36.762 38.487 0.078 0.000 0.979 104 N HN 0.486 nan 8.380 nan 0.000 0.550 105 V N 0.043 119.859 119.914 -0.163 0.000 2.864 105 V HA 0.671 4.791 4.120 0.000 0.000 0.314 105 V C 0.155 176.216 176.094 -0.056 0.000 1.073 105 V CA -0.834 61.415 62.300 -0.084 0.000 0.956 105 V CB 2.248 34.016 31.823 -0.093 0.000 1.023 105 V HN -0.005 nan 8.190 nan 0.000 0.435 106 V N 4.866 124.799 119.914 0.032 0.000 2.409 106 V HA 0.477 4.597 4.120 0.000 0.000 0.291 106 V C -0.307 175.833 176.094 0.075 0.000 1.020 106 V CA -0.460 61.916 62.300 0.127 0.000 0.848 106 V CB 1.553 33.557 31.823 0.302 0.000 0.990 106 V HN 0.582 nan 8.190 nan 0.000 0.430 107 L N 5.980 127.233 121.223 0.050 0.000 2.325 107 L HA 0.625 4.965 4.340 0.000 0.000 0.279 107 L C -0.599 176.282 176.870 0.018 0.000 1.054 107 L CA -0.415 54.434 54.840 0.015 0.000 0.804 107 L CB 1.573 43.626 42.059 -0.009 0.000 1.200 107 L HN 0.477 nan 8.230 nan 0.000 0.436 108 I N 2.295 122.844 120.570 -0.035 0.000 2.439 108 I HA 0.499 4.669 4.170 0.000 0.000 0.285 108 I C 0.749 176.781 176.117 -0.142 0.000 1.021 108 I CA -0.306 60.921 61.300 -0.122 0.000 1.091 108 I CB 1.497 39.329 38.000 -0.279 0.000 1.242 108 I HN 0.845 nan 8.210 nan 0.000 0.439 109 G N 5.635 114.374 108.800 -0.101 0.000 2.575 109 G HA2 -0.296 3.664 3.960 0.000 0.000 0.267 109 G HA3 -0.296 3.664 3.960 0.000 0.000 0.267 109 G C 0.302 175.170 174.900 -0.053 0.000 1.264 109 G CA 0.525 45.580 45.100 -0.075 0.000 0.935 109 G HN 0.840 nan 8.290 nan 0.000 0.568 110 D N -0.901 119.472 120.400 -0.046 0.000 2.398 110 D HA 0.160 4.800 4.640 0.000 0.000 0.210 110 D C 1.363 177.640 176.300 -0.038 0.000 1.094 110 D CA 0.541 54.520 54.000 -0.035 0.000 0.839 110 D CB 0.247 41.033 40.800 -0.024 0.000 0.963 110 D HN 0.310 nan 8.370 nan 0.000 0.506 111 K N 0.404 120.775 120.400 -0.048 0.000 2.413 111 K HA 0.280 4.600 4.320 0.000 0.000 0.204 111 K C -0.301 176.268 176.600 -0.052 0.000 1.041 111 K CA -0.197 56.064 56.287 -0.044 0.000 1.082 111 K CB 2.383 34.861 32.500 -0.036 0.000 0.871 111 K HN 0.030 nan 8.250 nan 0.000 0.535 112 V N 1.332 121.206 119.914 -0.067 0.000 2.656 112 V HA 0.479 4.599 4.120 0.000 0.000 0.307 112 V C -0.542 175.522 176.094 -0.050 0.000 1.051 112 V CA -1.021 61.239 62.300 -0.066 0.000 0.893 112 V CB 2.669 34.432 31.823 -0.100 0.000 0.999 112 V HN 0.088 nan 8.190 nan 0.000 0.426 113 R N 3.089 123.564 120.500 -0.042 0.000 2.574 113 R HA 0.790 5.130 4.340 0.000 0.000 0.288 113 R C -2.253 174.017 176.300 -0.050 0.000 1.004 113 R CA -0.387 55.690 56.100 -0.038 0.000 0.895 113 R CB 2.263 32.536 30.300 -0.046 0.000 1.191 113 R HN 0.523 nan 8.270 nan 0.000 0.444 114 V N 3.610 123.496 119.914 -0.046 0.000 2.487 114 V HA 0.432 4.552 4.120 0.000 0.000 0.298 114 V C -0.029 175.994 176.094 -0.118 0.000 1.028 114 V CA -0.663 61.569 62.300 -0.113 0.000 0.860 114 V CB 1.509 33.220 31.823 -0.187 0.000 0.991 114 V HN 0.956 nan 8.190 nan 0.000 0.427 115 S N 2.302 117.936 115.700 -0.110 0.000 2.739 115 S HA 0.417 4.887 4.470 0.000 0.000 0.306 115 S C 0.795 175.392 174.600 -0.005 0.000 1.115 115 S CA -0.256 57.906 58.200 -0.064 0.000 0.985 115 S CB 1.481 64.647 63.200 -0.058 0.000 1.133 115 S HN 0.889 nan 8.310 nan 0.000 0.541 116 E N -0.714 119.497 120.200 0.019 0.000 2.515 116 E HA -0.030 4.320 4.350 0.000 0.000 0.201 116 E C 0.489 177.197 176.600 0.180 0.000 1.071 116 E CA 0.590 57.037 56.400 0.079 0.000 0.880 116 E CB -0.365 29.349 29.700 0.023 0.000 0.828 116 E HN 0.528 nan 8.360 nan 0.000 0.540 117 I N 0.151 120.762 120.570 0.068 0.000 4.082 117 I HA 0.346 4.516 4.170 0.000 0.000 0.337 117 I C 0.678 176.684 176.117 -0.184 0.000 1.352 117 I CA 0.502 61.806 61.300 0.008 0.000 1.097 117 I CB 1.474 39.464 38.000 -0.017 0.000 1.048 117 I HN 0.299 nan 8.210 nan 0.000 0.393 118 G N -0.729 107.836 108.800 -0.392 0.000 2.359 118 G HA2 0.322 4.282 3.960 0.000 0.000 0.293 118 G HA3 0.322 4.282 3.960 0.000 0.000 0.293 118 G C -1.799 172.807 174.900 -0.489 0.000 1.300 118 G CA -0.711 43.988 45.100 -0.668 0.000 0.888 118 G HN -0.237 nan 8.290 nan 0.000 0.541 119 V N 0.824 120.498 119.914 -0.401 0.000 2.459 119 V HA 0.565 4.685 4.120 0.000 0.000 0.295 119 V C 0.020 176.032 176.094 -0.136 0.000 1.029 119 V CA -0.583 61.586 62.300 -0.217 0.000 0.874 119 V CB 1.491 33.229 31.823 -0.143 0.000 0.985 119 V HN 0.695 nan 8.190 nan 0.000 0.438 120 E N 2.483 122.625 120.200 -0.097 0.000 2.191 120 E HA 0.744 5.094 4.350 0.000 0.000 0.274 120 E C 0.196 176.764 176.600 -0.054 0.000 0.948 120 E CA -0.169 56.188 56.400 -0.071 0.000 0.802 120 E CB 2.147 31.809 29.700 -0.063 0.000 1.137 120 E HN 1.037 nan 8.360 nan 0.000 0.397 121 G N 0.045 108.819 108.800 -0.044 0.000 2.357 121 G HA2 0.153 4.113 3.960 0.000 0.000 0.643 121 G HA3 0.153 4.113 3.960 0.000 0.000 0.643 121 G C -1.037 173.848 174.900 -0.026 0.000 1.358 121 G CA -0.523 44.556 45.100 -0.035 0.000 0.986 121 G HN 0.646 nan 8.290 nan 0.000 0.620 122 V N -1.864 118.038 119.914 -0.019 0.000 3.102 122 V HA 1.093 5.213 4.120 0.000 0.000 0.312 122 V C 0.998 177.090 176.094 -0.003 0.000 1.135 122 V CA 0.180 62.474 62.300 -0.009 0.000 1.022 122 V CB 1.082 32.900 31.823 -0.009 0.000 1.056 122 V HN 3.109 nan 8.190 nan 0.000 0.436 123 G N 1.967 110.772 108.800 0.008 0.000 2.710 123 G HA2 -0.037 3.923 3.960 0.000 0.000 0.668 123 G HA3 -0.037 3.923 3.960 0.000 0.000 0.668 123 G C -1.993 172.926 174.900 0.032 0.000 1.320 123 G CA -0.065 45.045 45.100 0.016 0.000 0.860 123 G HN 0.766 nan 8.290 nan 0.000 0.538 124 P HA -0.124 nan 4.420 nan 0.000 0.217 124 P C 2.197 179.563 177.300 0.111 0.000 1.158 124 P CA 2.174 65.318 63.100 0.075 0.000 0.887 124 P CB 0.011 31.756 31.700 0.075 0.000 0.792 125 V N -0.169 119.792 119.914 0.078 0.000 2.261 125 V HA -0.265 3.855 4.120 0.000 0.000 0.246 125 V C 2.461 178.580 176.094 0.042 0.000 1.047 125 V CA 2.286 64.613 62.300 0.044 0.000 1.015 125 V CB -1.761 29.958 31.823 -0.174 0.000 0.642 125 V HN 0.111 nan 8.190 nan 0.000 0.446 126 A N -0.378 122.449 122.820 0.012 0.000 1.908 126 A HA -0.235 4.085 4.320 0.000 0.000 0.218 126 A C 2.183 179.813 177.584 0.076 0.000 1.181 126 A CA 1.851 53.904 52.037 0.026 0.000 0.627 126 A CB -0.466 18.535 19.000 0.002 0.000 0.818 126 A HN 0.541 nan 8.150 nan 0.000 0.445 127 E N -0.618 119.630 120.200 0.080 0.000 2.106 127 E HA -0.148 4.202 4.350 0.000 0.000 0.192 127 E C 2.183 178.866 176.600 0.138 0.000 0.984 127 E CA 0.656 57.111 56.400 0.091 0.000 0.806 127 E CB -0.339 29.404 29.700 0.071 0.000 0.750 127 E HN 0.328 nan 8.360 nan 0.000 0.458 128 R N 0.717 121.330 120.500 0.188 0.000 2.092 128 R HA 0.054 4.394 4.340 0.000 0.000 0.231 128 R C 2.055 178.535 176.300 0.300 0.000 1.119 128 R CA 1.128 57.370 56.100 0.237 0.000 0.970 128 R CB -0.678 29.817 30.300 0.325 0.000 0.864 128 R HN 0.151 nan 8.270 nan 0.000 0.440 129 A N 0.960 123.976 122.820 0.328 0.000 1.933 129 A HA -0.160 4.160 4.320 0.000 0.000 0.218 129 A C 2.070 179.885 177.584 0.386 0.000 1.175 129 A CA 1.512 53.782 52.037 0.388 0.000 0.628 129 A CB -0.275 18.905 19.000 0.300 0.000 0.814 129 A HN 0.282 nan 8.150 nan 0.000 0.444 130 K N -0.603 119.940 120.400 0.239 0.000 2.097 130 K HA -0.109 4.211 4.320 0.000 0.000 0.206 130 K C 2.216 178.974 176.600 0.265 0.000 1.049 130 K CA 1.468 57.874 56.287 0.199 0.000 0.933 130 K CB -0.155 32.397 32.500 0.087 0.000 0.717 130 K HN 0.402 nan 8.250 nan 0.000 0.442 131 R N 0.662 121.297 120.500 0.225 0.000 2.115 131 R HA 0.002 4.342 4.340 0.000 0.000 0.226 131 R C 2.305 178.757 176.300 0.254 0.000 1.100 131 R CA 0.663 56.885 56.100 0.202 0.000 0.980 131 R CB -0.190 30.192 30.300 0.137 0.000 0.875 131 R HN 0.160 nan 8.270 nan 0.000 0.445 132 L N -0.071 121.338 121.223 0.310 0.000 2.056 132 L HA -0.147 4.193 4.340 0.000 0.000 0.207 132 L C 2.049 179.271 176.870 0.587 0.000 1.078 132 L CA 1.356 56.405 54.840 0.348 0.000 0.749 132 L CB -0.222 41.979 42.059 0.236 0.000 0.901 132 L HN 0.162 nan 8.230 nan 0.000 0.433 133 F N 1.272 121.529 119.950 0.512 0.000 2.069 133 F HA -0.312 4.215 4.527 0.000 0.000 0.298 133 F C 2.384 178.373 175.800 0.315 0.000 1.113 133 F CA 2.126 60.376 58.000 0.417 0.000 1.214 133 F CB 0.005 39.122 39.000 0.195 0.000 0.978 133 F HN 0.106 nan 8.300 nan 0.000 0.474 134 E N -0.201 120.291 120.200 0.487 0.000 2.085 134 E HA -0.232 4.118 4.350 0.000 0.000 0.194 134 E C 2.069 178.800 176.600 0.217 0.000 0.994 134 E CA 1.439 58.028 56.400 0.315 0.000 0.801 134 E CB -0.162 29.677 29.700 0.232 0.000 0.743 134 E HN 0.371 nan 8.360 nan 0.000 0.453 135 E N 0.185 120.510 120.200 0.209 0.000 2.085 135 E HA -0.188 4.162 4.350 0.000 0.000 0.194 135 E C 1.880 178.512 176.600 0.053 0.000 0.994 135 E CA 1.004 57.459 56.400 0.092 0.000 0.801 135 E CB -0.396 29.324 29.700 0.033 0.000 0.743 135 E HN 0.307 nan 8.360 nan 0.000 0.453 136 F N 0.650 120.607 119.950 0.011 0.000 2.171 136 F HA -0.081 4.446 4.527 0.000 0.000 0.300 136 F C 2.320 178.080 175.800 -0.066 0.000 1.090 136 F CA 0.768 58.739 58.000 -0.048 0.000 1.293 136 F CB -0.277 38.658 39.000 -0.108 0.000 1.013 136 F HN -0.037 nan 8.300 nan 0.000 0.486 137 L N -0.417 120.886 121.223 0.133 0.000 2.217 137 L HA -0.164 4.176 4.340 0.000 0.000 0.211 137 L C 2.093 179.005 176.870 0.070 0.000 1.107 137 L CA 1.136 56.029 54.840 0.089 0.000 0.783 137 L CB -0.526 41.613 42.059 0.133 0.000 0.919 137 L HN 0.053 nan 8.230 nan 0.000 0.442 138 K N -0.035 120.402 120.400 0.062 0.000 2.365 138 K HA -0.008 4.312 4.320 0.000 0.000 0.199 138 K C 0.836 177.441 176.600 0.008 0.000 1.045 138 K CA 0.291 56.599 56.287 0.035 0.000 0.962 138 K CB 0.067 32.585 32.500 0.030 0.000 0.759 138 K HN 0.343 nan 8.250 nan 0.000 0.469 139 R N 0.000 120.495 120.500 -0.009 0.000 2.786 139 R HA 0.000 4.340 4.340 0.000 0.000 0.208 139 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 139 R CB 0.000 30.255 30.300 -0.076 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535