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_H 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 0.000 175.803 175.800 0.005 0.000 0.967 12 F CA 0.000 58.003 58.000 0.006 0.000 1.383 12 F CB 0.000 39.009 39.000 0.015 0.000 1.145 13 V N 0.940 120.905 119.914 0.084 0.000 2.332 13 V HA -0.323 3.798 4.120 0.001 0.000 0.248 13 V C 2.676 178.822 176.094 0.087 0.000 1.055 13 V CA 2.685 65.032 62.300 0.079 0.000 1.038 13 V CB -0.743 31.081 31.823 0.000 0.000 0.651 13 V HN 0.671 nan 8.190 nan 0.000 0.450 14 A N -0.485 122.377 122.820 0.071 0.000 1.873 14 A HA -0.210 4.111 4.320 0.001 0.000 0.215 14 A C 2.199 179.825 177.584 0.070 0.000 1.186 14 A CA 1.688 53.759 52.037 0.056 0.000 0.616 14 A CB -0.457 18.567 19.000 0.039 0.000 0.823 14 A HN 0.602 nan 8.150 nan 0.000 0.442 15 E N -0.113 120.148 120.200 0.101 0.000 2.085 15 E HA -0.174 4.176 4.350 0.001 0.000 0.194 15 E C 2.006 178.646 176.600 0.067 0.000 0.994 15 E CA 1.191 57.639 56.400 0.079 0.000 0.801 15 E CB -0.326 29.425 29.700 0.085 0.000 0.743 15 E HN 0.630 nan 8.360 nan 0.000 0.453 16 L N 0.743 122.026 121.223 0.101 0.000 2.056 16 L HA -0.154 4.187 4.340 0.001 0.000 0.207 16 L C 2.276 179.181 176.870 0.059 0.000 1.078 16 L CA 0.899 55.788 54.840 0.081 0.000 0.749 16 L CB -0.377 41.763 42.059 0.134 0.000 0.901 16 L HN 0.120 nan 8.230 nan 0.000 0.433 17 N N 0.260 118.995 118.700 0.058 0.000 2.348 17 N HA -0.174 4.566 4.740 0.001 0.000 0.185 17 N C 1.410 176.936 175.510 0.027 0.000 1.019 17 N CA 0.802 53.873 53.050 0.035 0.000 0.880 17 N CB 0.019 38.523 38.487 0.028 0.000 0.965 17 N HN 0.207 nan 8.380 nan 0.000 0.437 18 N N -0.216 118.502 118.700 0.031 0.000 2.521 18 N HA 0.034 4.774 4.740 0.001 0.000 0.188 18 N C 0.339 175.865 175.510 0.027 0.000 1.146 18 N CA 0.386 53.451 53.050 0.025 0.000 0.893 18 N CB 0.235 38.736 38.487 0.023 0.000 0.975 18 N HN 0.379 nan 8.380 nan 0.000 0.451 19 L N 0.413 121.654 121.223 0.029 0.000 2.769 19 L HA 0.283 4.623 4.340 0.001 0.000 0.240 19 L C 0.171 177.060 176.870 0.031 0.000 1.163 19 L CA -0.165 54.694 54.840 0.030 0.000 0.962 19 L CB 0.182 42.258 42.059 0.027 0.000 1.258 19 L HN -0.068 nan 8.230 nan 0.000 0.513 20 L N 0.942 122.179 121.223 0.024 0.000 2.578 20 L HA 0.031 4.372 4.340 0.001 0.000 0.279 20 L C 1.488 178.374 176.870 0.027 0.000 1.227 20 L CA 1.081 55.931 54.840 0.017 0.000 0.900 20 L CB 0.074 42.130 42.059 -0.005 0.000 1.144 20 L HN 0.450 nan 8.230 nan 0.000 0.496 21 G N 2.000 110.823 108.800 0.039 0.000 2.225 21 G HA2 -0.216 3.744 3.960 0.001 0.000 0.254 21 G HA3 -0.216 3.744 3.960 0.001 0.000 0.254 21 G C 0.368 175.297 174.900 0.049 0.000 0.988 21 G CA -0.368 44.762 45.100 0.050 0.000 0.625 21 G HN 0.487 nan 8.290 nan 0.000 0.527 22 R N 0.824 121.351 120.500 0.045 0.000 2.573 22 R HA 0.558 4.899 4.340 0.001 0.000 0.272 22 R C 0.111 176.436 176.300 0.042 0.000 1.009 22 R CA -0.813 55.313 56.100 0.044 0.000 1.059 22 R CB 0.843 31.168 30.300 0.042 0.000 1.112 22 R HN 0.498 nan 8.270 nan 0.000 0.517 23 E N 1.398 121.621 120.200 0.039 0.000 2.316 23 E HA 0.269 4.620 4.350 0.001 0.000 0.275 23 E C -0.459 176.161 176.600 0.033 0.000 1.029 23 E CA -0.518 55.904 56.400 0.037 0.000 0.871 23 E CB 0.764 30.484 29.700 0.032 0.000 1.022 23 E HN 0.405 nan 8.360 nan 0.000 0.418 24 V N 1.087 121.023 119.914 0.036 0.000 3.167 24 V HA 0.557 4.677 4.120 0.001 0.000 0.310 24 V C -1.079 175.037 176.094 0.037 0.000 1.207 24 V CA -1.067 61.252 62.300 0.031 0.000 1.059 24 V CB 1.651 33.491 31.823 0.029 0.000 1.079 24 V HN 0.800 nan 8.190 nan 0.000 0.446 25 Q N 0.685 120.505 119.800 0.032 0.000 2.356 25 Q HA 0.769 5.110 4.340 0.001 0.000 0.270 25 Q C -2.128 173.882 176.000 0.017 0.000 1.058 25 Q CA -0.691 55.130 55.803 0.031 0.000 0.802 25 Q CB 2.484 31.236 28.738 0.023 0.000 1.303 25 Q HN 0.786 nan 8.270 nan 0.000 0.444 26 V N 3.892 123.825 119.914 0.030 0.000 2.409 26 V HA 0.403 4.524 4.120 0.001 0.000 0.291 26 V C -0.477 175.597 176.094 -0.033 0.000 1.020 26 V CA -0.781 61.522 62.300 0.005 0.000 0.848 26 V CB 1.690 33.549 31.823 0.061 0.000 0.990 26 V HN 0.677 nan 8.190 nan 0.000 0.430 27 V N 6.603 126.399 119.914 -0.197 0.000 2.370 27 V HA 0.454 4.574 4.120 0.001 0.000 0.279 27 V C 0.032 176.067 176.094 -0.098 0.000 1.029 27 V CA -0.351 61.815 62.300 -0.224 0.000 0.870 27 V CB 1.322 32.806 31.823 -0.565 0.000 0.984 27 V HN 0.620 nan 8.190 nan 0.000 0.451 28 L N 3.725 124.955 121.223 0.011 0.000 2.344 28 L HA 0.427 4.767 4.340 0.001 0.000 0.272 28 L C 1.534 178.459 176.870 0.091 0.000 1.035 28 L CA -0.444 54.443 54.840 0.078 0.000 0.807 28 L CB 1.803 43.931 42.059 0.114 0.000 1.237 28 L HN 0.743 nan 8.230 nan 0.000 0.442 29 S N -0.200 115.590 115.700 0.151 0.000 2.474 29 S HA -0.144 4.326 4.470 0.001 0.000 0.235 29 S C 1.140 175.818 174.600 0.130 0.000 0.997 29 S CA 0.907 59.196 58.200 0.148 0.000 0.949 29 S CB -0.545 62.761 63.200 0.177 0.000 0.766 29 S HN 0.861 nan 8.310 nan 0.000 0.517 30 N N 1.305 120.069 118.700 0.108 0.000 2.449 30 N HA 0.198 4.939 4.740 0.001 0.000 0.191 30 N C 1.224 176.758 175.510 0.040 0.000 1.161 30 N CA 0.685 53.766 53.050 0.052 0.000 0.863 30 N CB -0.492 37.987 38.487 -0.012 0.000 0.980 30 N HN 0.597 nan 8.380 nan 0.000 0.458 31 G N -0.520 108.308 108.800 0.046 0.000 2.195 31 G HA2 -0.279 3.682 3.960 0.001 0.000 0.246 31 G HA3 -0.279 3.682 3.960 0.001 0.000 0.246 31 G C -0.274 174.634 174.900 0.014 0.000 0.984 31 G CA 0.140 45.258 45.100 0.029 0.000 0.633 31 G HN 0.511 nan 8.290 nan 0.000 0.525 32 E N -0.425 119.792 120.200 0.028 0.000 2.349 32 E HA 0.555 4.905 4.350 0.001 0.000 0.262 32 E C -0.400 176.189 176.600 -0.018 0.000 1.088 32 E CA -0.432 55.966 56.400 -0.004 0.000 0.899 32 E CB 2.117 31.863 29.700 0.076 0.000 1.044 32 E HN 0.137 nan 8.360 nan 0.000 0.420 33 V N 2.788 122.620 119.914 -0.137 0.000 2.482 33 V HA 0.235 4.356 4.120 0.001 0.000 0.295 33 V C -1.384 174.557 176.094 -0.255 0.000 1.026 33 V CA -0.736 61.497 62.300 -0.112 0.000 0.856 33 V CB 0.512 32.282 31.823 -0.087 0.000 1.001 33 V HN 0.553 nan 8.190 nan 0.000 0.424 34 Y N 3.235 123.528 120.300 -0.012 0.000 2.360 34 Y HA 0.596 5.146 4.550 0.001 0.000 0.337 34 Y C 0.253 176.155 175.900 0.005 0.000 1.039 34 Y CA -0.486 57.618 58.100 0.006 0.000 1.109 34 Y CB 1.943 40.401 38.460 -0.005 0.000 1.201 34 Y HN 0.471 nan 8.280 nan 0.000 0.458 35 K N 2.180 122.639 120.400 0.099 0.000 2.292 35 K HA 0.805 5.126 4.320 0.001 0.000 0.257 35 K C -0.573 176.081 176.600 0.090 0.000 0.940 35 K CA -0.439 55.891 56.287 0.071 0.000 0.811 35 K CB 1.415 33.931 32.500 0.027 0.000 1.120 35 K HN 0.912 nan 8.250 nan 0.000 0.428 36 G N 1.038 109.882 108.800 0.074 0.000 2.428 36 G HA2 0.231 4.191 3.960 0.001 0.000 0.304 36 G HA3 0.231 4.191 3.960 0.001 0.000 0.304 36 G C -1.624 173.306 174.900 0.050 0.000 1.303 36 G CA -0.740 44.397 45.100 0.063 0.000 0.825 36 G HN 0.377 nan 8.290 nan 0.000 0.484 37 V N 0.913 120.854 119.914 0.045 0.000 2.488 37 V HA 0.327 4.448 4.120 0.001 0.000 0.277 37 V C 0.470 176.605 176.094 0.068 0.000 1.046 37 V CA -0.397 61.935 62.300 0.054 0.000 0.986 37 V CB 1.204 33.062 31.823 0.058 0.000 0.989 37 V HN 0.670 nan 8.190 nan 0.000 0.475 38 L N 5.020 126.282 121.223 0.066 0.000 2.530 38 L HA 0.182 4.523 4.340 0.001 0.000 0.273 38 L C 0.886 177.813 176.870 0.096 0.000 1.141 38 L CA 0.722 55.604 54.840 0.070 0.000 0.905 38 L CB 0.004 42.094 42.059 0.051 0.000 1.202 38 L HN 0.731 nan 8.230 nan 0.000 0.473 39 H N 4.228 123.292 119.070 -0.011 0.000 2.476 39 H HA 0.610 5.167 4.556 0.001 0.000 0.292 39 H C -0.089 175.241 175.328 0.004 0.000 1.019 39 H CA 0.684 56.724 56.048 -0.014 0.000 1.330 39 H CB 0.604 30.335 29.762 -0.052 0.000 1.451 39 H HN 0.678 nan 8.280 nan 0.000 0.535 40 A N -0.038 122.790 122.820 0.013 0.000 2.589 40 A HA 0.603 4.923 4.320 0.001 0.000 0.296 40 A C -1.759 175.852 177.584 0.044 0.000 1.062 40 A CA -0.460 51.569 52.037 -0.013 0.000 0.686 40 A CB 1.371 20.383 19.000 0.021 0.000 1.282 40 A HN 0.061 nan 8.150 nan 0.000 0.404 41 V N 2.443 122.381 119.914 0.039 0.000 2.808 41 V HA 0.574 4.695 4.120 0.001 0.000 0.308 41 V C -1.084 175.039 176.094 0.048 0.000 1.099 41 V CA -0.572 61.765 62.300 0.062 0.000 0.920 41 V CB 2.076 33.941 31.823 0.069 0.000 1.014 41 V HN 1.151 nan 8.190 nan 0.000 0.425 42 D N 2.186 122.617 120.400 0.051 0.000 2.592 42 D HA 0.320 4.960 4.640 0.001 0.000 0.259 42 D C 0.622 176.919 176.300 -0.006 0.000 1.144 42 D CA -0.813 53.202 54.000 0.026 0.000 1.080 42 D CB 0.551 41.371 40.800 0.034 0.000 1.225 42 D HN 0.156 nan 8.370 nan 0.000 0.619 43 N N -0.638 118.043 118.700 -0.031 0.000 2.289 43 N HA -0.134 4.607 4.740 0.001 0.000 0.184 43 N C 1.077 176.509 175.510 -0.130 0.000 1.016 43 N CA 0.961 53.970 53.050 -0.068 0.000 0.872 43 N CB -0.189 38.258 38.487 -0.067 0.000 0.973 43 N HN 0.514 nan 8.380 nan 0.000 0.433 44 Q N 0.143 119.851 119.800 -0.154 0.000 2.365 44 Q HA 0.154 4.494 4.340 0.001 0.000 0.203 44 Q C -0.221 175.608 176.000 -0.285 0.000 0.929 44 Q CA -0.218 55.380 55.803 -0.343 0.000 0.948 44 Q CB 0.443 28.934 28.738 -0.411 0.000 1.043 44 Q HN 0.057 nan 8.270 nan 0.000 0.505 45 L N 0.728 121.901 121.223 -0.083 0.000 3.865 45 L HA -0.226 4.114 4.340 0.001 0.000 0.408 45 L C -0.597 176.370 176.870 0.162 0.000 1.209 45 L CA 0.703 55.569 54.840 0.042 0.000 0.940 45 L CB -2.463 39.614 42.059 0.030 0.000 1.971 45 L HN 0.383 nan 8.230 nan 0.000 0.899 46 N N 0.644 119.449 118.700 0.175 0.000 2.482 46 N HA 0.475 5.215 4.740 0.001 0.000 0.260 46 N C 0.357 175.959 175.510 0.154 0.000 1.236 46 N CA -0.068 53.113 53.050 0.218 0.000 0.938 46 N CB 1.306 39.919 38.487 0.210 0.000 1.128 46 N HN 0.132 nan 8.380 nan 0.000 0.448 47 I N 1.357 122.009 120.570 0.137 0.000 2.582 47 I HA 0.296 4.467 4.170 0.001 0.000 0.292 47 I C -0.426 175.730 176.117 0.064 0.000 1.066 47 I CA -0.713 60.647 61.300 0.099 0.000 1.053 47 I CB 1.824 39.876 38.000 0.086 0.000 1.241 47 I HN 0.023 nan 8.210 nan 0.000 0.421 48 V N 6.376 126.318 119.914 0.047 0.000 2.417 48 V HA 0.512 4.633 4.120 0.001 0.000 0.291 48 V C 0.048 176.116 176.094 -0.043 0.000 1.024 48 V CA -0.577 61.684 62.300 -0.065 0.000 0.861 48 V CB 2.199 34.016 31.823 -0.009 0.000 0.985 48 V HN 0.432 nan 8.190 nan 0.000 0.436 49 L N 3.836 124.973 121.223 -0.143 0.000 2.334 49 L HA 0.864 5.205 4.340 0.001 0.000 0.276 49 L C 0.255 177.035 176.870 -0.150 0.000 1.014 49 L CA -0.635 54.162 54.840 -0.072 0.000 0.815 49 L CB 1.905 43.943 42.059 -0.035 0.000 1.268 49 L HN 0.714 nan 8.230 nan 0.000 0.428 50 A N 1.794 124.562 122.820 -0.086 0.000 2.317 50 A HA 0.468 4.788 4.320 0.001 0.000 0.327 50 A C 0.037 177.595 177.584 -0.042 0.000 1.178 50 A CA -0.540 51.413 52.037 -0.141 0.000 0.817 50 A CB 0.474 19.397 19.000 -0.129 0.000 1.189 50 A HN 0.861 nan 8.150 nan 0.000 0.489 51 N N -0.523 118.157 118.700 -0.034 0.000 2.669 51 N HA -0.183 4.558 4.740 0.001 0.000 0.266 51 N C -0.038 175.504 175.510 0.053 0.000 1.024 51 N CA 1.175 54.233 53.050 0.013 0.000 0.766 51 N CB -0.871 37.617 38.487 0.002 0.000 0.898 51 N HN 1.105 nan 8.380 nan 0.000 0.548 52 A N 0.294 123.181 122.820 0.112 0.000 2.306 52 A HA 0.807 5.128 4.320 0.001 0.000 0.330 52 A C 0.435 178.185 177.584 0.276 0.000 1.146 52 A CA -0.077 52.071 52.037 0.185 0.000 0.827 52 A CB 1.313 20.441 19.000 0.212 0.000 1.178 52 A HN 0.514 nan 8.150 nan 0.000 0.490 53 S N 0.664 116.497 115.700 0.221 0.000 2.569 53 S HA 0.671 5.141 4.470 0.001 0.000 0.280 53 S C -0.555 174.029 174.600 -0.027 0.000 1.111 53 S CA -0.853 57.442 58.200 0.158 0.000 0.887 53 S CB 1.371 64.594 63.200 0.039 0.000 1.095 53 S HN 0.983 nan 8.310 nan 0.000 0.476 54 N N 1.134 119.723 118.700 -0.184 0.000 2.566 54 N HA 0.448 5.189 4.740 0.001 0.000 0.299 54 N C 0.454 175.824 175.510 -0.232 0.000 1.277 54 N CA -0.955 51.776 53.050 -0.531 0.000 0.965 54 N CB 0.129 38.206 38.487 -0.683 0.000 1.142 54 N HN 0.476 nan 8.380 nan 0.000 0.596 55 K N -0.890 119.385 120.400 -0.207 0.000 2.296 55 K HA 0.103 4.424 4.320 0.001 0.000 0.200 55 K C 1.247 177.803 176.600 -0.072 0.000 1.048 55 K CA 0.827 57.048 56.287 -0.109 0.000 0.966 55 K CB -0.507 31.942 32.500 -0.085 0.000 0.754 55 K HN 0.679 nan 8.250 nan 0.000 0.466 56 A N 0.549 123.329 122.820 -0.066 0.000 2.239 56 A HA 0.176 4.496 4.320 0.001 0.000 0.209 56 A C 1.437 179.001 177.584 -0.033 0.000 1.171 56 A CA 1.108 53.125 52.037 -0.034 0.000 0.768 56 A CB -0.511 18.483 19.000 -0.011 0.000 0.790 56 A HN 0.396 nan 8.150 nan 0.000 0.478 57 G N -0.845 107.928 108.800 -0.045 0.000 2.176 57 G HA2 -0.260 3.700 3.960 0.001 0.000 0.253 57 G HA3 -0.260 3.700 3.960 0.001 0.000 0.253 57 G C -0.022 174.840 174.900 -0.063 0.000 0.979 57 G CA 0.362 45.434 45.100 -0.046 0.000 0.641 57 G HN 0.647 nan 8.290 nan 0.000 0.530 58 E N 0.667 120.835 120.200 -0.054 0.000 2.383 58 E HA 0.503 4.853 4.350 0.001 0.000 0.264 58 E C 0.250 176.705 176.600 -0.241 0.000 1.050 58 E CA 0.220 56.520 56.400 -0.167 0.000 0.896 58 E CB 0.562 30.211 29.700 -0.085 0.000 0.982 58 E HN 0.431 nan 8.360 nan 0.000 0.424 59 K N 1.950 122.042 120.400 -0.513 0.000 2.375 59 K HA 0.565 4.886 4.320 0.001 0.000 0.249 59 K C -1.150 175.025 176.600 -0.708 0.000 0.942 59 K CA -0.688 55.385 56.287 -0.356 0.000 0.806 59 K CB 1.471 33.864 32.500 -0.178 0.000 1.227 59 K HN 0.273 nan 8.250 nan 0.000 0.430 60 F N 0.529 120.500 119.950 0.034 0.000 2.591 60 F HA 0.263 4.790 4.527 0.001 0.000 0.309 60 F C 1.283 177.064 175.800 -0.033 0.000 1.098 60 F CA -1.066 56.938 58.000 0.006 0.000 0.937 60 F CB 1.472 40.475 39.000 0.005 0.000 1.250 60 F HN 0.585 nan 8.300 nan 0.000 0.447 61 N N 1.477 120.246 118.700 0.116 0.000 2.244 61 N HA -0.033 4.707 4.740 0.001 0.000 0.183 61 N C -0.112 175.362 175.510 -0.060 0.000 1.016 61 N CA 1.147 54.207 53.050 0.016 0.000 0.866 61 N CB 0.285 38.774 38.487 0.003 0.000 0.980 61 N HN 0.616 nan 8.380 nan 0.000 0.430 62 R N -0.352 120.105 120.500 -0.071 0.000 2.668 62 R HA 0.497 4.838 4.340 0.001 0.000 0.272 62 R C -1.557 174.536 176.300 -0.346 0.000 1.019 62 R CA -0.699 55.213 56.100 -0.313 0.000 0.894 62 R CB 2.728 32.729 30.300 -0.499 0.000 1.228 62 R HN -0.185 nan 8.270 nan 0.000 0.460 63 V N 3.246 122.849 119.914 -0.518 0.000 2.569 63 V HA 0.446 4.567 4.120 0.001 0.000 0.301 63 V C -1.222 174.555 176.094 -0.528 0.000 1.044 63 V CA -0.752 61.266 62.300 -0.470 0.000 0.874 63 V CB 1.585 33.125 31.823 -0.471 0.000 1.002 63 V HN 0.552 nan 8.190 nan 0.000 0.424 64 F N 5.286 125.138 119.950 -0.163 0.000 2.334 64 F HA 0.613 5.140 4.527 0.001 0.000 0.367 64 F C 0.435 176.168 175.800 -0.112 0.000 1.115 64 F CA -0.312 57.634 58.000 -0.091 0.000 1.116 64 F CB 0.746 39.711 39.000 -0.059 0.000 1.230 64 F HN 0.257 nan 8.300 nan 0.000 0.484 68 R N 0.211 120.242 120.500 -0.783 0.000 2.200 68 R HA -0.071 4.269 4.340 0.001 0.000 0.234 68 R C 0.496 176.495 176.300 -0.501 0.000 1.127 68 R CA 2.293 58.026 56.100 -0.611 0.000 0.989 68 R CB -0.340 29.493 30.300 -0.778 0.000 0.869 68 R HN 0.551 nan 8.270 nan 0.000 0.459 69 Y N -0.562 119.680 120.300 -0.098 0.000 2.458 69 Y HA 0.242 4.793 4.550 0.001 0.000 0.256 69 Y C 0.356 176.262 175.900 0.010 0.000 1.159 69 Y CA -0.357 57.722 58.100 -0.035 0.000 1.261 69 Y CB 0.586 39.019 38.460 -0.046 0.000 1.119 69 Y HN -0.116 nan 8.280 nan 0.000 0.524 70 I N 0.329 120.972 120.570 0.122 0.000 2.352 70 I HA 0.045 4.215 4.170 0.001 0.000 0.290 70 I C 0.691 176.879 176.117 0.118 0.000 1.036 70 I CA -0.156 61.217 61.300 0.122 0.000 1.336 70 I CB 1.324 39.414 38.000 0.151 0.000 1.407 70 I HN -0.043 nan 8.210 nan 0.000 0.497 71 V N 5.488 125.453 119.914 0.086 0.000 2.426 71 V HA -0.003 4.118 4.120 0.001 0.000 0.242 71 V C 0.484 176.725 176.094 0.245 0.000 1.036 71 V CA 1.040 63.427 62.300 0.145 0.000 1.044 71 V CB -0.642 31.271 31.823 0.150 0.000 0.688 71 V HN 0.871 nan 8.190 nan 0.000 0.462 72 H N -1.964 117.165 119.070 0.098 0.000 2.950 72 H HA 0.502 5.059 4.556 0.001 0.000 0.307 72 H C -1.845 173.509 175.328 0.043 0.000 1.403 72 H CA -1.112 54.980 56.048 0.073 0.000 1.145 72 H CB 1.465 31.248 29.762 0.035 0.000 1.844 72 H HN 0.013 nan 8.280 nan 0.000 0.515 73 I N 2.237 122.867 120.570 0.099 0.000 2.498 73 I HA 0.274 4.444 4.170 0.001 0.000 0.290 73 I C -1.009 175.123 176.117 0.026 0.000 1.032 73 I CA -0.450 60.859 61.300 0.015 0.000 1.073 73 I CB 1.832 39.815 38.000 -0.029 0.000 1.251 73 I HN 0.554 nan 8.210 nan 0.000 0.426 74 D N 3.975 124.405 120.400 0.050 0.000 2.646 74 D HA 0.290 4.930 4.640 0.001 0.000 0.245 74 D C -0.085 176.224 176.300 0.015 0.000 1.099 74 D CA -0.327 53.699 54.000 0.044 0.000 0.849 74 D CB 2.305 43.163 40.800 0.097 0.000 1.448 74 D HN 0.497 nan 8.370 nan 0.000 0.489 75 S N -0.246 115.454 115.700 -0.001 0.000 2.576 75 S HA 0.289 4.760 4.470 0.001 0.000 0.276 75 S C 0.990 175.599 174.600 0.014 0.000 1.339 75 S CA -0.319 57.883 58.200 0.004 0.000 1.039 75 S CB 0.954 64.153 63.200 -0.002 0.000 0.902 75 S HN 0.528 nan 8.310 nan 0.000 0.516 76 T N -1.617 112.947 114.554 0.018 0.000 3.003 76 T HA 0.279 4.630 4.350 0.001 0.000 0.261 76 T C 0.005 174.716 174.700 0.017 0.000 1.003 76 T CA -0.362 61.749 62.100 0.019 0.000 0.917 76 T CB -0.299 68.581 68.868 0.021 0.000 1.084 76 T HN 0.703 nan 8.240 nan 0.000 0.522 77 E N 1.951 122.162 120.200 0.019 0.000 2.229 77 E HA 0.351 4.701 4.350 0.001 0.000 0.283 77 E C -0.090 176.518 176.600 0.014 0.000 1.030 77 E CA -0.547 55.864 56.400 0.019 0.000 0.836 77 E CB 1.310 31.026 29.700 0.026 0.000 1.068 77 E HN 0.228 nan 8.360 nan 0.000 0.401 78 R N 2.221 122.729 120.500 0.013 0.000 2.679 78 R HA 0.149 4.489 4.340 0.001 0.000 0.269 78 R C 0.085 176.385 176.300 0.000 0.000 1.076 78 R CA -0.559 55.545 56.100 0.007 0.000 1.160 78 R CB 0.608 30.914 30.300 0.009 0.000 1.054 78 R HN 0.348 nan 8.270 nan 0.000 0.507 79 R N 2.037 122.533 120.500 -0.008 0.000 2.615 79 R HA 0.166 4.506 4.340 0.001 0.000 0.270 79 R C 0.151 176.414 176.300 -0.061 0.000 1.081 79 R CA -0.349 55.734 56.100 -0.028 0.000 1.154 79 R CB 0.183 30.472 30.300 -0.019 0.000 1.063 79 R HN 0.562 nan 8.270 nan 0.000 0.519 80 I N 2.170 122.652 120.570 -0.147 0.000 2.752 80 I HA -0.169 4.001 4.170 0.001 0.000 0.289 80 I C 1.380 177.399 176.117 -0.163 0.000 1.197 80 I CA 0.428 61.594 61.300 -0.223 0.000 1.432 80 I CB 0.157 37.812 38.000 -0.574 0.000 1.359 80 I HN 0.420 nan 8.210 nan 0.000 0.571 84 E N 1.255 121.441 120.200 -0.024 0.000 2.072 84 E HA -0.091 4.260 4.350 0.001 0.000 0.191 84 E C 1.375 178.087 176.600 0.187 0.000 0.985 84 E CA 1.461 57.925 56.400 0.106 0.000 0.801 84 E CB -0.182 29.642 29.700 0.207 0.000 0.750 84 E HN 0.232 nan 8.360 nan 0.000 0.452 85 F N 0.657 120.530 119.950 -0.128 0.000 2.126 85 F HA -0.184 4.344 4.527 0.001 0.000 0.299 85 F C 2.052 177.870 175.800 0.031 0.000 1.096 85 F CA 1.887 59.750 58.000 -0.229 0.000 1.255 85 F CB -0.594 38.124 39.000 -0.470 0.000 0.997 85 F HN 0.135 nan 8.300 nan 0.000 0.479 86 A N 0.130 123.066 122.820 0.194 0.000 1.902 86 A HA -0.236 4.084 4.320 0.001 0.000 0.217 86 A C 2.287 179.903 177.584 0.055 0.000 1.181 86 A CA 1.861 53.995 52.037 0.162 0.000 0.623 86 A CB -0.897 18.230 19.000 0.211 0.000 0.818 86 A HN 0.482 nan 8.150 nan 0.000 0.443 87 K N -0.477 119.947 120.400 0.040 0.000 2.020 87 K HA -0.239 4.082 4.320 0.001 0.000 0.212 87 K C 2.230 178.836 176.600 0.011 0.000 1.050 87 K CA 1.962 58.264 56.287 0.026 0.000 0.929 87 K CB -0.239 32.276 32.500 0.026 0.000 0.714 87 K HN 0.628 nan 8.250 nan 0.000 0.443 88 Q N -0.646 119.161 119.800 0.012 0.000 2.172 88 Q HA -0.058 4.282 4.340 0.001 0.000 0.200 88 Q C 2.023 177.969 176.000 -0.090 0.000 0.964 88 Q CA 1.042 56.831 55.803 -0.023 0.000 0.855 88 Q CB 0.018 28.786 28.738 0.049 0.000 0.918 88 Q HN 0.430 nan 8.270 nan 0.000 0.444 89 A N 1.026 123.753 122.820 -0.156 0.000 2.067 89 A HA -0.196 4.124 4.320 0.001 0.000 0.219 89 A C 1.847 179.489 177.584 0.096 0.000 1.158 89 A CA 1.456 53.463 52.037 -0.050 0.000 0.661 89 A CB -0.256 18.706 19.000 -0.064 0.000 0.801 89 A HN 0.265 nan 8.150 nan 0.000 0.452 90 E N 0.585 120.817 120.200 0.053 0.000 2.268 90 E HA -0.108 4.242 4.350 0.001 0.000 0.195 90 E C 1.653 178.265 176.600 0.020 0.000 0.995 90 E CA 1.376 57.816 56.400 0.067 0.000 0.836 90 E CB -0.202 29.529 29.700 0.052 0.000 0.763 90 E HN 0.632 nan 8.360 nan 0.000 0.491 91 K N -0.483 119.899 120.400 -0.030 0.000 2.365 91 K HA 0.116 4.436 4.320 0.001 0.000 0.197 91 K C 1.554 178.079 176.600 -0.125 0.000 1.042 91 K CA 0.727 56.977 56.287 -0.062 0.000 0.987 91 K CB 0.323 32.783 32.500 -0.067 0.000 0.779 91 K HN 0.244 nan 8.250 nan 0.000 0.484 92 I N -0.872 119.572 120.570 -0.210 0.000 3.339 92 I HA 0.018 4.188 4.170 0.001 0.000 0.285 92 I C 0.129 175.917 176.117 -0.548 0.000 1.201 92 I CA 0.415 61.434 61.300 -0.468 0.000 1.434 92 I CB 0.542 38.083 38.000 -0.764 0.000 1.152 92 I HN -0.060 nan 8.210 nan 0.000 0.443 93 F N 1.929 121.875 119.950 -0.007 0.000 2.542 93 F HA 0.390 4.917 4.527 0.001 0.000 0.323 93 F C -2.401 173.403 175.800 0.007 0.000 1.411 93 F CA -2.180 55.823 58.000 0.006 0.000 1.124 93 F CB -0.111 38.899 39.000 0.015 0.000 1.331 93 F HN -0.265 nan 8.300 nan 0.000 0.560 94 P HA 0.065 nan 4.420 nan 0.000 0.259 94 P C 0.737 178.089 177.300 0.088 0.000 1.163 94 P CA 1.116 64.262 63.100 0.077 0.000 0.760 94 P CB 0.394 32.118 31.700 0.040 0.000 0.762 98 K N 3.408 123.862 120.400 0.090 0.000 2.471 98 K HA 0.559 4.879 4.320 0.001 0.000 0.252 98 K C -1.594 175.079 176.600 0.123 0.000 0.938 98 K CA -0.829 55.511 56.287 0.089 0.000 0.796 98 K CB 2.843 35.365 32.500 0.037 0.000 1.161 98 K HN 0.694 nan 8.250 nan 0.000 0.425 99 Y N 3.784 124.111 120.300 0.046 0.000 2.313 99 Y HA 0.383 4.934 4.550 0.001 0.000 0.332 99 Y C -0.595 175.322 175.900 0.028 0.000 1.071 99 Y CA -0.706 57.422 58.100 0.047 0.000 1.169 99 Y CB 0.661 39.151 38.460 0.049 0.000 1.192 99 Y HN 0.479 nan 8.280 nan 0.000 0.487 100 I N 7.094 127.200 120.570 -0.774 0.000 2.428 100 I HA 0.144 4.314 4.170 0.001 0.000 0.279 100 I C 0.932 176.574 176.117 -0.792 0.000 1.040 100 I CA -0.251 60.709 61.300 -0.567 0.000 1.171 100 I CB 1.421 39.250 38.000 -0.286 0.000 1.312 100 I HN 0.799 nan 8.210 nan 0.000 0.470 101 E N 4.106 123.921 120.200 -0.642 0.000 2.171 101 E HA -0.255 4.095 4.350 0.001 0.000 0.197 101 E C 1.715 178.224 176.600 -0.152 0.000 0.997 101 E CA 1.433 57.661 56.400 -0.288 0.000 0.810 101 E CB 0.293 30.009 29.700 0.028 0.000 0.738 101 E HN 0.655 nan 8.360 nan 0.000 0.467 102 E N -0.780 119.333 120.200 -0.144 0.000 2.086 102 E HA -0.207 4.143 4.350 0.001 0.000 0.200 102 E C 1.340 177.891 176.600 -0.081 0.000 1.012 102 E CA 1.980 58.327 56.400 -0.087 0.000 0.812 102 E CB 0.100 29.751 29.700 -0.081 0.000 0.743 102 E HN 0.369 nan 8.360 nan 0.000 0.453 103 T N -2.862 111.622 114.554 -0.117 0.000 3.043 103 T HA 0.124 4.474 4.350 0.001 0.000 0.272 103 T C 0.302 174.954 174.700 -0.081 0.000 0.990 103 T CA 0.251 62.302 62.100 -0.082 0.000 0.897 103 T CB 0.202 69.025 68.868 -0.076 0.000 1.111 103 T HN 0.179 nan 8.240 nan 0.000 0.529 104 N N 0.340 118.959 118.700 -0.135 0.000 2.758 104 N HA -0.150 4.590 4.740 0.001 0.000 0.248 104 N C -0.850 174.638 175.510 -0.035 0.000 1.076 104 N CA 0.482 53.507 53.050 -0.041 0.000 0.696 104 N CB -1.802 36.731 38.487 0.077 0.000 0.979 104 N HN 0.465 nan 8.380 nan 0.000 0.550 105 V N -0.015 119.798 119.914 -0.169 0.000 2.815 105 V HA 0.680 4.801 4.120 0.001 0.000 0.314 105 V C 0.238 176.286 176.094 -0.077 0.000 1.064 105 V CA -0.826 61.419 62.300 -0.091 0.000 0.952 105 V CB 2.223 33.989 31.823 -0.094 0.000 1.020 105 V HN -0.009 nan 8.190 nan 0.000 0.439 106 V N 4.668 124.598 119.914 0.026 0.000 2.448 106 V HA 0.485 4.606 4.120 0.001 0.000 0.295 106 V C -0.370 175.765 176.094 0.069 0.000 1.025 106 V CA -0.454 61.919 62.300 0.122 0.000 0.859 106 V CB 1.581 33.589 31.823 0.308 0.000 0.988 106 V HN 0.585 nan 8.190 nan 0.000 0.431 107 L N 5.973 127.223 121.223 0.044 0.000 2.309 107 L HA 0.630 4.971 4.340 0.001 0.000 0.282 107 L C -0.584 176.292 176.870 0.010 0.000 1.036 107 L CA -0.418 54.427 54.840 0.008 0.000 0.806 107 L CB 1.636 43.687 42.059 -0.015 0.000 1.220 107 L HN 0.465 nan 8.230 nan 0.000 0.429 108 I N 2.559 123.101 120.570 -0.047 0.000 2.448 108 I HA 0.489 4.659 4.170 0.001 0.000 0.281 108 I C 0.725 176.756 176.117 -0.143 0.000 1.027 108 I CA -0.279 60.942 61.300 -0.131 0.000 1.111 108 I CB 1.398 39.217 38.000 -0.302 0.000 1.236 108 I HN 0.860 nan 8.210 nan 0.000 0.452 109 G N 5.710 114.457 108.800 -0.088 0.000 2.601 109 G HA2 -0.277 3.684 3.960 0.001 0.000 0.252 109 G HA3 -0.277 3.684 3.960 0.001 0.000 0.252 109 G C 0.196 175.067 174.900 -0.049 0.000 1.294 109 G CA 0.387 45.449 45.100 -0.063 0.000 0.912 109 G HN 0.852 nan 8.290 nan 0.000 0.574 110 D N -0.642 119.734 120.400 -0.041 0.000 2.440 110 D HA 0.173 4.813 4.640 0.001 0.000 0.216 110 D C 1.105 177.384 176.300 -0.036 0.000 1.150 110 D CA 0.284 54.264 54.000 -0.033 0.000 0.832 110 D CB 0.216 41.003 40.800 -0.022 0.000 0.992 110 D HN 0.587 nan 8.370 nan 0.000 0.502 111 K N 0.028 120.400 120.400 -0.047 0.000 2.520 111 K HA 0.245 4.566 4.320 0.001 0.000 0.206 111 K C -0.568 175.998 176.600 -0.056 0.000 1.122 111 K CA -0.136 56.124 56.287 -0.045 0.000 1.045 111 K CB 2.587 35.065 32.500 -0.036 0.000 0.932 111 K HN -0.081 nan 8.250 nan 0.000 0.571 112 V N 1.650 121.521 119.914 -0.072 0.000 2.588 112 V HA 0.434 4.555 4.120 0.001 0.000 0.304 112 V C -0.781 175.276 176.094 -0.062 0.000 1.042 112 V CA -0.905 61.348 62.300 -0.078 0.000 0.877 112 V CB 2.116 33.865 31.823 -0.123 0.000 0.996 112 V HN 0.157 nan 8.190 nan 0.000 0.425 113 R N 3.218 123.685 120.500 -0.055 0.000 2.621 113 R HA 0.827 5.167 4.340 0.001 0.000 0.284 113 R C -2.258 174.004 176.300 -0.063 0.000 0.998 113 R CA -0.406 55.664 56.100 -0.049 0.000 0.895 113 R CB 2.321 32.589 30.300 -0.054 0.000 1.195 113 R HN 0.508 nan 8.270 nan 0.000 0.450 114 V N 3.433 123.311 119.914 -0.060 0.000 2.531 114 V HA 0.434 4.554 4.120 0.001 0.000 0.301 114 V C -0.142 175.881 176.094 -0.119 0.000 1.034 114 V CA -0.681 61.543 62.300 -0.127 0.000 0.865 114 V CB 1.523 33.221 31.823 -0.208 0.000 0.995 114 V HN 0.971 nan 8.190 nan 0.000 0.424 115 S N 2.290 117.925 115.700 -0.107 0.000 2.766 115 S HA 0.441 4.912 4.470 0.001 0.000 0.307 115 S C 0.805 175.406 174.600 0.002 0.000 1.121 115 S CA -0.207 57.958 58.200 -0.058 0.000 0.980 115 S CB 1.546 64.714 63.200 -0.054 0.000 1.159 115 S HN 0.868 nan 8.310 nan 0.000 0.546 116 E N -0.068 120.142 120.200 0.018 0.000 2.472 116 E HA -0.035 4.316 4.350 0.001 0.000 0.200 116 E C 1.306 178.016 176.600 0.183 0.000 1.046 116 E CA 0.942 57.377 56.400 0.058 0.000 0.871 116 E CB -0.759 28.944 29.700 0.005 0.000 0.806 116 E HN 0.787 nan 8.360 nan 0.000 0.533 117 I N -3.610 117.024 120.570 0.107 0.000 4.147 117 I HA 0.537 4.707 4.170 0.001 0.000 0.329 117 I C 0.488 176.527 176.117 -0.129 0.000 1.424 117 I CA -0.326 61.021 61.300 0.077 0.000 1.127 117 I CB 1.051 39.061 38.000 0.017 0.000 1.128 117 I HN 0.052 nan 8.210 nan 0.000 0.417 118 G N 0.563 109.167 108.800 -0.327 0.000 2.321 118 G HA2 0.381 4.341 3.960 0.001 0.000 0.298 118 G HA3 0.381 4.341 3.960 0.001 0.000 0.298 118 G C -1.885 172.728 174.900 -0.479 0.000 1.385 118 G CA -0.506 44.245 45.100 -0.581 0.000 0.856 118 G HN -0.099 nan 8.290 nan 0.000 0.584 119 V N 0.693 120.358 119.914 -0.415 0.000 2.495 119 V HA 0.571 4.691 4.120 0.001 0.000 0.298 119 V C -0.038 175.963 176.094 -0.154 0.000 1.031 119 V CA -0.567 61.585 62.300 -0.246 0.000 0.871 119 V CB 1.560 33.267 31.823 -0.194 0.000 0.988 119 V HN 0.715 nan 8.190 nan 0.000 0.432 120 E N 2.401 122.534 120.200 -0.110 0.000 2.191 120 E HA 0.752 5.103 4.350 0.001 0.000 0.274 120 E C 0.121 176.683 176.600 -0.063 0.000 0.948 120 E CA -0.156 56.195 56.400 -0.081 0.000 0.802 120 E CB 2.160 31.818 29.700 -0.070 0.000 1.137 120 E HN 1.022 nan 8.360 nan 0.000 0.397 121 G N 0.235 109.004 108.800 -0.051 0.000 2.334 121 G HA2 0.095 4.055 3.960 0.001 0.000 0.566 121 G HA3 0.095 4.055 3.960 0.001 0.000 0.566 121 G C -1.496 173.385 174.900 -0.031 0.000 1.413 121 G CA -0.949 44.126 45.100 -0.042 0.000 0.993 121 G HN 0.389 nan 8.290 nan 0.000 0.642 122 V N 0.407 120.308 119.914 -0.023 0.000 2.914 122 V HA 1.016 5.137 4.120 0.001 0.000 0.314 122 V C 0.978 177.069 176.094 -0.004 0.000 1.084 122 V CA 0.769 63.062 62.300 -0.012 0.000 0.963 122 V CB 1.217 33.034 31.823 -0.010 0.000 1.025 122 V HN 2.903 nan 8.190 nan 0.000 0.432 123 G N 4.080 112.885 108.800 0.008 0.000 2.462 123 G HA2 -0.006 3.954 3.960 0.001 0.000 0.685 123 G HA3 -0.006 3.954 3.960 0.001 0.000 0.685 123 G C -2.623 172.299 174.900 0.037 0.000 1.295 123 G CA -0.195 44.916 45.100 0.018 0.000 0.941 123 G HN 0.519 nan 8.290 nan 0.000 0.554 124 P HA -0.019 nan 4.420 nan 0.000 0.216 124 P C 2.131 179.515 177.300 0.140 0.000 1.150 124 P CA 1.687 64.840 63.100 0.087 0.000 0.837 124 P CB 0.077 31.828 31.700 0.084 0.000 0.786 125 V N 0.105 120.081 119.914 0.104 0.000 2.307 125 V HA -0.230 3.890 4.120 0.001 0.000 0.245 125 V C 2.482 178.595 176.094 0.031 0.000 1.045 125 V CA 2.201 64.540 62.300 0.065 0.000 1.024 125 V CB -1.723 30.012 31.823 -0.147 0.000 0.651 125 V HN 0.096 nan 8.190 nan 0.000 0.449 126 A N -0.364 122.460 122.820 0.007 0.000 1.877 126 A HA -0.213 4.108 4.320 0.001 0.000 0.216 126 A C 2.194 179.822 177.584 0.074 0.000 1.186 126 A CA 1.749 53.795 52.037 0.015 0.000 0.620 126 A CB -0.487 18.509 19.000 -0.007 0.000 0.822 126 A HN 0.494 nan 8.150 nan 0.000 0.443 127 E N -0.464 119.786 120.200 0.083 0.000 2.077 127 E HA -0.201 4.150 4.350 0.001 0.000 0.193 127 E C 2.152 178.842 176.600 0.149 0.000 0.989 127 E CA 1.473 57.929 56.400 0.094 0.000 0.800 127 E CB -0.360 29.387 29.700 0.078 0.000 0.746 127 E HN 0.522 nan 8.360 nan 0.000 0.452 128 R N 1.030 121.659 120.500 0.214 0.000 2.092 128 R HA 0.000 4.341 4.340 0.001 0.000 0.231 128 R C 2.042 178.554 176.300 0.354 0.000 1.119 128 R CA 1.615 57.881 56.100 0.278 0.000 0.970 128 R CB -0.745 29.780 30.300 0.376 0.000 0.864 128 R HN 0.127 nan 8.270 nan 0.000 0.440 129 A N 0.562 123.625 122.820 0.404 0.000 1.933 129 A HA -0.135 4.185 4.320 0.001 0.000 0.218 129 A C 1.984 179.824 177.584 0.426 0.000 1.175 129 A CA 1.595 53.909 52.037 0.462 0.000 0.628 129 A CB -0.385 18.818 19.000 0.339 0.000 0.814 129 A HN 0.376 nan 8.150 nan 0.000 0.444 130 K N -0.855 119.697 120.400 0.254 0.000 2.057 130 K HA -0.136 4.185 4.320 0.001 0.000 0.207 130 K C 2.261 179.021 176.600 0.268 0.000 1.049 130 K CA 1.549 57.950 56.287 0.190 0.000 0.931 130 K CB -0.129 32.420 32.500 0.080 0.000 0.714 130 K HN 0.239 nan 8.250 nan 0.000 0.440 131 R N 0.813 121.454 120.500 0.234 0.000 2.092 131 R HA 0.001 4.341 4.340 0.001 0.000 0.231 131 R C 2.146 178.607 176.300 0.269 0.000 1.119 131 R CA 0.717 56.943 56.100 0.210 0.000 0.970 131 R CB -0.369 30.017 30.300 0.142 0.000 0.864 131 R HN 0.160 nan 8.270 nan 0.000 0.440 132 L N -0.593 120.830 121.223 0.333 0.000 2.056 132 L HA -0.141 4.200 4.340 0.001 0.000 0.207 132 L C 1.885 179.134 176.870 0.632 0.000 1.078 132 L CA 1.359 56.422 54.840 0.372 0.000 0.749 132 L CB -0.258 41.965 42.059 0.272 0.000 0.901 132 L HN 0.198 nan 8.230 nan 0.000 0.433 133 F N 1.280 121.567 119.950 0.562 0.000 2.095 133 F HA -0.309 4.218 4.527 0.001 0.000 0.298 133 F C 2.374 178.371 175.800 0.328 0.000 1.104 133 F CA 2.108 60.370 58.000 0.437 0.000 1.232 133 F CB 0.016 39.125 39.000 0.182 0.000 0.987 133 F HN 0.115 nan 8.300 nan 0.000 0.475 134 E N -0.525 119.980 120.200 0.509 0.000 2.204 134 E HA -0.231 4.120 4.350 0.001 0.000 0.194 134 E C 1.945 178.682 176.600 0.228 0.000 0.989 134 E CA 1.109 57.705 56.400 0.326 0.000 0.824 134 E CB -0.132 29.713 29.700 0.242 0.000 0.756 134 E HN 0.308 nan 8.360 nan 0.000 0.477 135 E N 0.051 120.391 120.200 0.233 0.000 2.106 135 E HA -0.134 4.217 4.350 0.001 0.000 0.192 135 E C 1.368 178.004 176.600 0.059 0.000 0.984 135 E CA 0.927 57.391 56.400 0.107 0.000 0.806 135 E CB -0.133 29.599 29.700 0.054 0.000 0.750 135 E HN 0.205 nan 8.360 nan 0.000 0.458 136 F N 0.207 120.171 119.950 0.022 0.000 2.134 136 F HA -0.100 4.428 4.527 0.001 0.000 0.299 136 F C 2.063 177.832 175.800 -0.051 0.000 1.097 136 F CA 0.947 58.927 58.000 -0.034 0.000 1.264 136 F CB -0.383 38.561 39.000 -0.094 0.000 1.001 136 F HN 0.018 nan 8.300 nan 0.000 0.479 137 L N -0.319 120.994 121.223 0.149 0.000 2.191 137 L HA -0.219 4.122 4.340 0.001 0.000 0.212 137 L C 2.104 179.019 176.870 0.075 0.000 1.103 137 L CA 1.361 56.256 54.840 0.091 0.000 0.769 137 L CB -0.681 41.452 42.059 0.125 0.000 0.908 137 L HN 0.128 nan 8.230 nan 0.000 0.438 138 K N -0.159 120.283 120.400 0.070 0.000 2.366 138 K HA 0.013 4.333 4.320 0.001 0.000 0.198 138 K C 0.934 177.542 176.600 0.014 0.000 1.044 138 K CA 0.174 56.486 56.287 0.042 0.000 0.973 138 K CB 0.123 32.646 32.500 0.038 0.000 0.767 138 K HN 0.326 nan 8.250 nan 0.000 0.475 139 R N 0.000 120.499 120.500 -0.002 0.000 2.786 139 R HA 0.000 4.341 4.340 0.001 0.000 0.208 139 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 139 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535