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_V 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 58.002 58.000 0.003 0.000 1.383 12 F CB 0.000 39.008 39.000 0.013 0.000 1.145 13 V N 0.828 120.798 119.914 0.093 0.000 2.332 13 V HA -0.293 3.825 4.120 -0.003 0.000 0.248 13 V C 2.616 178.760 176.094 0.083 0.000 1.055 13 V CA 2.721 65.070 62.300 0.083 0.000 1.038 13 V CB -0.714 31.112 31.823 0.006 0.000 0.651 13 V HN 0.654 nan 8.190 nan 0.000 0.450 14 A N -0.766 122.095 122.820 0.067 0.000 1.873 14 A HA -0.215 4.103 4.320 -0.003 0.000 0.215 14 A C 2.211 179.832 177.584 0.062 0.000 1.186 14 A CA 1.697 53.764 52.037 0.050 0.000 0.616 14 A CB -0.474 18.546 19.000 0.034 0.000 0.823 14 A HN 0.579 nan 8.150 nan 0.000 0.442 15 E N -0.302 119.954 120.200 0.093 0.000 2.077 15 E HA -0.153 4.195 4.350 -0.003 0.000 0.193 15 E C 1.942 178.578 176.600 0.061 0.000 0.989 15 E CA 1.119 57.563 56.400 0.075 0.000 0.800 15 E CB -0.232 29.523 29.700 0.090 0.000 0.746 15 E HN 0.618 nan 8.360 nan 0.000 0.452 16 L N 0.661 121.941 121.223 0.094 0.000 2.109 16 L HA -0.150 4.188 4.340 -0.003 0.000 0.207 16 L C 2.296 179.195 176.870 0.049 0.000 1.086 16 L CA 0.929 55.811 54.840 0.070 0.000 0.760 16 L CB -0.355 41.773 42.059 0.114 0.000 0.910 16 L HN 0.161 nan 8.230 nan 0.000 0.437 17 N N 0.231 118.960 118.700 0.048 0.000 2.364 17 N HA -0.189 4.549 4.740 -0.003 0.000 0.183 17 N C 1.405 176.926 175.510 0.018 0.000 1.022 17 N CA 0.920 53.986 53.050 0.027 0.000 0.883 17 N CB 0.024 38.524 38.487 0.022 0.000 0.965 17 N HN 0.191 nan 8.380 nan 0.000 0.438 18 N N -0.121 118.592 118.700 0.022 0.000 2.398 18 N HA 0.059 4.797 4.740 -0.003 0.000 0.188 18 N C 0.203 175.723 175.510 0.016 0.000 1.122 18 N CA 0.307 53.365 53.050 0.015 0.000 0.866 18 N CB 0.303 38.798 38.487 0.013 0.000 0.970 18 N HN 0.406 nan 8.380 nan 0.000 0.462 19 L N 0.329 121.564 121.223 0.019 0.000 2.857 19 L HA 0.222 4.560 4.340 -0.003 0.000 0.249 19 L C -0.120 176.763 176.870 0.021 0.000 1.172 19 L CA -0.416 54.437 54.840 0.022 0.000 0.980 19 L CB 0.298 42.370 42.059 0.020 0.000 1.299 19 L HN -0.039 nan 8.230 nan 0.000 0.535 20 L N 1.330 122.561 121.223 0.013 0.000 2.601 20 L HA 0.103 4.441 4.340 -0.003 0.000 0.277 20 L C 1.403 178.280 176.870 0.013 0.000 1.219 20 L CA 1.505 56.346 54.840 0.002 0.000 0.915 20 L CB -0.078 41.970 42.059 -0.018 0.000 1.160 20 L HN 0.455 nan 8.230 nan 0.000 0.494 21 G N 3.264 112.078 108.800 0.023 0.000 2.199 21 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.254 21 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.254 21 G C 0.623 175.549 174.900 0.044 0.000 0.982 21 G CA -0.033 45.091 45.100 0.039 0.000 0.632 21 G HN 0.501 nan 8.290 nan 0.000 0.529 22 R N 0.663 121.188 120.500 0.041 0.000 2.573 22 R HA 0.577 4.915 4.340 -0.003 0.000 0.272 22 R C 0.112 176.437 176.300 0.042 0.000 1.009 22 R CA -0.831 55.294 56.100 0.042 0.000 1.059 22 R CB 0.864 31.188 30.300 0.040 0.000 1.112 22 R HN 0.477 nan 8.270 nan 0.000 0.517 23 E N 1.236 121.460 120.200 0.040 0.000 2.259 23 E HA 0.283 4.631 4.350 -0.003 0.000 0.281 23 E C -0.535 176.087 176.600 0.035 0.000 1.037 23 E CA -0.571 55.853 56.400 0.039 0.000 0.854 23 E CB 0.804 30.526 29.700 0.036 0.000 1.051 23 E HN 0.399 nan 8.360 nan 0.000 0.409 24 V N 1.183 121.120 119.914 0.037 0.000 3.126 24 V HA 0.550 4.668 4.120 -0.003 0.000 0.314 24 V C -0.879 175.238 176.094 0.038 0.000 1.138 24 V CA -1.069 61.250 62.300 0.031 0.000 1.034 24 V CB 1.723 33.562 31.823 0.026 0.000 1.075 24 V HN 0.786 nan 8.190 nan 0.000 0.442 25 Q N 0.803 120.621 119.800 0.031 0.000 2.333 25 Q HA 0.746 5.084 4.340 -0.003 0.000 0.267 25 Q C -1.940 174.068 176.000 0.013 0.000 1.012 25 Q CA -0.663 55.158 55.803 0.030 0.000 0.824 25 Q CB 2.300 31.054 28.738 0.026 0.000 1.290 25 Q HN 0.814 nan 8.270 nan 0.000 0.449 26 V N 4.176 124.107 119.914 0.028 0.000 2.444 26 V HA 0.386 4.504 4.120 -0.003 0.000 0.294 26 V C -0.461 175.617 176.094 -0.027 0.000 1.022 26 V CA -0.800 61.500 62.300 -0.000 0.000 0.850 26 V CB 1.664 33.521 31.823 0.057 0.000 0.992 26 V HN 0.611 nan 8.190 nan 0.000 0.426 27 V N 6.470 126.269 119.914 -0.191 0.000 2.407 27 V HA 0.449 4.567 4.120 -0.003 0.000 0.278 27 V C 0.087 176.135 176.094 -0.077 0.000 1.037 27 V CA -0.369 61.812 62.300 -0.197 0.000 0.900 27 V CB 1.397 32.909 31.823 -0.518 0.000 0.983 27 V HN 0.618 nan 8.190 nan 0.000 0.459 28 L N 3.663 124.905 121.223 0.031 0.000 2.344 28 L HA 0.395 4.733 4.340 -0.003 0.000 0.272 28 L C 1.506 178.437 176.870 0.101 0.000 1.035 28 L CA -0.381 54.515 54.840 0.093 0.000 0.807 28 L CB 1.900 44.038 42.059 0.131 0.000 1.237 28 L HN 0.780 nan 8.230 nan 0.000 0.442 29 S N -0.466 115.327 115.700 0.155 0.000 2.555 29 S HA -0.115 4.353 4.470 -0.003 0.000 0.230 29 S C 1.042 175.722 174.600 0.133 0.000 0.978 29 S CA 0.652 58.941 58.200 0.147 0.000 0.934 29 S CB -0.530 62.769 63.200 0.165 0.000 0.766 29 S HN 0.838 nan 8.310 nan 0.000 0.533 30 N N 1.160 119.929 118.700 0.115 0.000 2.370 30 N HA 0.234 4.971 4.740 -0.003 0.000 0.198 30 N C 1.220 176.761 175.510 0.051 0.000 1.156 30 N CA 0.538 53.626 53.050 0.064 0.000 0.839 30 N CB -0.475 38.019 38.487 0.011 0.000 0.989 30 N HN 0.540 nan 8.380 nan 0.000 0.468 31 G N -0.466 108.368 108.800 0.057 0.000 2.225 31 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.254 31 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.254 31 G C -0.211 174.704 174.900 0.025 0.000 0.988 31 G CA 0.209 45.333 45.100 0.040 0.000 0.625 31 G HN 0.510 nan 8.290 nan 0.000 0.527 32 E N -0.283 119.941 120.200 0.040 0.000 2.390 32 E HA 0.491 4.838 4.350 -0.003 0.000 0.261 32 E C -0.307 176.289 176.600 -0.006 0.000 1.076 32 E CA -0.086 56.320 56.400 0.009 0.000 0.905 32 E CB 1.841 31.610 29.700 0.115 0.000 0.984 32 E HN 0.182 nan 8.360 nan 0.000 0.427 33 V N 2.966 122.798 119.914 -0.137 0.000 2.482 33 V HA 0.217 4.335 4.120 -0.003 0.000 0.295 33 V C -1.363 174.559 176.094 -0.288 0.000 1.026 33 V CA -0.793 61.441 62.300 -0.111 0.000 0.856 33 V CB 0.586 32.363 31.823 -0.077 0.000 1.001 33 V HN 0.549 nan 8.190 nan 0.000 0.424 34 Y N 3.243 123.541 120.300 -0.004 0.000 2.341 34 Y HA 0.571 5.119 4.550 -0.003 0.000 0.337 34 Y C 0.448 176.354 175.900 0.010 0.000 1.014 34 Y CA -0.501 57.607 58.100 0.013 0.000 1.111 34 Y CB 1.781 40.240 38.460 -0.001 0.000 1.194 34 Y HN 0.362 nan 8.280 nan 0.000 0.462 35 K N 2.339 122.799 120.400 0.099 0.000 2.292 35 K HA 0.783 5.101 4.320 -0.003 0.000 0.257 35 K C -0.378 176.280 176.600 0.097 0.000 0.940 35 K CA -0.429 55.903 56.287 0.075 0.000 0.811 35 K CB 1.792 34.310 32.500 0.031 0.000 1.120 35 K HN 0.972 nan 8.250 nan 0.000 0.428 36 G N 0.513 109.361 108.800 0.080 0.000 2.349 36 G HA2 0.172 4.130 3.960 -0.003 0.000 0.294 36 G HA3 0.172 4.130 3.960 -0.003 0.000 0.294 36 G C -1.519 173.414 174.900 0.056 0.000 1.380 36 G CA -0.730 44.412 45.100 0.070 0.000 0.811 36 G HN 0.264 nan 8.290 nan 0.000 0.519 37 V N 0.892 120.837 119.914 0.052 0.000 2.521 37 V HA 0.259 4.377 4.120 -0.003 0.000 0.286 37 V C 0.598 176.735 176.094 0.071 0.000 1.034 37 V CA -0.328 62.007 62.300 0.059 0.000 1.045 37 V CB 1.143 33.005 31.823 0.065 0.000 0.974 37 V HN 0.664 nan 8.190 nan 0.000 0.480 38 L N 5.282 126.543 121.223 0.063 0.000 2.530 38 L HA 0.160 4.498 4.340 -0.003 0.000 0.273 38 L C 0.878 177.798 176.870 0.082 0.000 1.141 38 L CA 0.724 55.602 54.840 0.063 0.000 0.905 38 L CB 0.036 42.121 42.059 0.043 0.000 1.202 38 L HN 0.729 nan 8.230 nan 0.000 0.473 39 H N 3.993 123.055 119.070 -0.013 0.000 2.557 39 H HA 0.636 5.190 4.556 -0.004 0.000 0.281 39 H C -0.199 175.131 175.328 0.002 0.000 0.990 39 H CA 0.569 56.608 56.048 -0.015 0.000 1.278 39 H CB 0.633 30.364 29.762 -0.051 0.000 1.451 39 H HN 0.668 nan 8.280 nan 0.000 0.516 40 A N 0.052 122.885 122.820 0.022 0.000 2.577 40 A HA 0.566 4.884 4.320 -0.003 0.000 0.297 40 A C -1.819 175.796 177.584 0.051 0.000 1.060 40 A CA -0.468 51.574 52.037 0.008 0.000 0.697 40 A CB 1.062 20.099 19.000 0.061 0.000 1.281 40 A HN 0.051 nan 8.150 nan 0.000 0.402 41 V N 2.357 122.297 119.914 0.043 0.000 2.760 41 V HA 0.669 4.787 4.120 -0.003 0.000 0.309 41 V C -0.966 175.157 176.094 0.048 0.000 1.077 41 V CA -0.546 61.790 62.300 0.061 0.000 0.910 41 V CB 2.064 33.926 31.823 0.065 0.000 1.008 41 V HN 1.144 nan 8.190 nan 0.000 0.424 42 D N 1.792 122.222 120.400 0.049 0.000 2.525 42 D HA 0.334 4.972 4.640 -0.003 0.000 0.249 42 D C 0.559 176.855 176.300 -0.007 0.000 1.072 42 D CA -0.854 53.160 54.000 0.025 0.000 1.067 42 D CB 0.640 41.461 40.800 0.034 0.000 1.282 42 D HN 0.144 nan 8.370 nan 0.000 0.587 43 N N -0.506 118.177 118.700 -0.029 0.000 2.272 43 N HA -0.147 4.591 4.740 -0.003 0.000 0.185 43 N C 1.096 176.530 175.510 -0.127 0.000 1.014 43 N CA 1.067 54.077 53.050 -0.066 0.000 0.870 43 N CB -0.193 38.254 38.487 -0.065 0.000 0.975 43 N HN 0.523 nan 8.380 nan 0.000 0.433 44 Q N -0.037 119.672 119.800 -0.151 0.000 2.403 44 Q HA 0.262 4.600 4.340 -0.003 0.000 0.203 44 Q C 0.047 175.862 176.000 -0.308 0.000 0.932 44 Q CA -0.123 55.472 55.803 -0.347 0.000 0.945 44 Q CB 0.430 28.909 28.738 -0.432 0.000 1.045 44 Q HN 0.237 nan 8.270 nan 0.000 0.511 45 L N 0.249 121.419 121.223 -0.088 0.000 4.140 45 L HA -0.253 4.085 4.340 -0.003 0.000 0.406 45 L C -0.616 176.342 176.870 0.146 0.000 1.175 45 L CA -0.233 54.627 54.840 0.034 0.000 0.939 45 L CB -2.209 39.863 42.059 0.022 0.000 2.105 45 L HN 0.308 nan 8.230 nan 0.000 0.803 46 N N 0.315 119.113 118.700 0.164 0.000 2.453 46 N HA 0.609 5.347 4.740 -0.003 0.000 0.253 46 N C -0.201 175.398 175.510 0.149 0.000 1.252 46 N CA 0.069 53.246 53.050 0.212 0.000 0.917 46 N CB 0.848 39.456 38.487 0.201 0.000 1.117 46 N HN 0.179 nan 8.380 nan 0.000 0.442 47 I N 1.087 121.737 120.570 0.133 0.000 2.619 47 I HA 0.291 4.459 4.170 -0.003 0.000 0.292 47 I C -0.996 175.157 176.117 0.061 0.000 1.100 47 I CA -0.901 60.456 61.300 0.095 0.000 1.043 47 I CB 2.095 40.145 38.000 0.083 0.000 1.239 47 I HN 0.134 nan 8.210 nan 0.000 0.420 48 V N 6.771 126.712 119.914 0.046 0.000 2.459 48 V HA 0.507 4.625 4.120 -0.003 0.000 0.295 48 V C -0.153 175.910 176.094 -0.051 0.000 1.029 48 V CA -0.502 61.758 62.300 -0.066 0.000 0.874 48 V CB 1.810 33.624 31.823 -0.014 0.000 0.985 48 V HN 0.444 nan 8.190 nan 0.000 0.438 49 L N 3.722 124.854 121.223 -0.151 0.000 2.342 49 L HA 0.896 5.234 4.340 -0.003 0.000 0.271 49 L C 0.123 176.907 176.870 -0.143 0.000 1.008 49 L CA -0.670 54.129 54.840 -0.068 0.000 0.818 49 L CB 2.016 44.056 42.059 -0.031 0.000 1.296 49 L HN 0.710 nan 8.230 nan 0.000 0.427 50 A N 1.436 124.211 122.820 -0.074 0.000 2.337 50 A HA 0.535 4.853 4.320 -0.003 0.000 0.329 50 A C -0.083 177.483 177.584 -0.029 0.000 1.146 50 A CA -0.529 51.432 52.037 -0.127 0.000 0.800 50 A CB 0.635 19.550 19.000 -0.142 0.000 1.220 50 A HN 0.850 nan 8.150 nan 0.000 0.472 51 N N -0.700 117.989 118.700 -0.018 0.000 2.688 51 N HA -0.175 4.563 4.740 -0.003 0.000 0.258 51 N C -0.043 175.504 175.510 0.061 0.000 1.016 51 N CA 1.153 54.217 53.050 0.023 0.000 0.747 51 N CB -1.006 37.486 38.487 0.010 0.000 0.895 51 N HN 1.156 nan 8.380 nan 0.000 0.543 52 A N 0.092 122.984 122.820 0.120 0.000 2.294 52 A HA 0.820 5.138 4.320 -0.003 0.000 0.330 52 A C 0.524 178.268 177.584 0.267 0.000 1.133 52 A CA 0.062 52.213 52.037 0.189 0.000 0.836 52 A CB 1.334 20.469 19.000 0.225 0.000 1.190 52 A HN 0.540 nan 8.150 nan 0.000 0.492 53 S N 0.383 116.212 115.700 0.215 0.000 2.595 53 S HA 0.714 5.182 4.470 -0.003 0.000 0.281 53 S C -0.667 173.924 174.600 -0.015 0.000 1.117 53 S CA -0.761 57.526 58.200 0.145 0.000 0.873 53 S CB 1.438 64.655 63.200 0.027 0.000 1.108 53 S HN 1.060 nan 8.310 nan 0.000 0.477 54 N N 0.626 119.241 118.700 -0.142 0.000 2.563 54 N HA 0.488 5.225 4.740 -0.003 0.000 0.288 54 N C 0.475 175.863 175.510 -0.203 0.000 1.246 54 N CA -1.000 51.787 53.050 -0.439 0.000 0.946 54 N CB 0.182 38.285 38.487 -0.641 0.000 1.213 54 N HN 0.389 nan 8.380 nan 0.000 0.578 55 K N -0.340 119.944 120.400 -0.193 0.000 2.152 55 K HA -0.021 4.297 4.320 -0.003 0.000 0.206 55 K C 1.432 177.990 176.600 -0.070 0.000 1.048 55 K CA 1.455 57.680 56.287 -0.104 0.000 0.933 55 K CB -1.017 31.434 32.500 -0.082 0.000 0.721 55 K HN 0.730 nan 8.250 nan 0.000 0.447 56 A N -0.096 122.685 122.820 -0.065 0.000 2.239 56 A HA 0.182 4.500 4.320 -0.003 0.000 0.209 56 A C 1.462 179.023 177.584 -0.039 0.000 1.171 56 A CA 1.285 53.300 52.037 -0.037 0.000 0.768 56 A CB -0.441 18.549 19.000 -0.016 0.000 0.790 56 A HN 0.398 nan 8.150 nan 0.000 0.478 57 G N -0.735 108.035 108.800 -0.051 0.000 2.176 57 G HA2 -0.259 3.698 3.960 -0.003 0.000 0.253 57 G HA3 -0.259 3.698 3.960 -0.003 0.000 0.253 57 G C -0.085 174.768 174.900 -0.079 0.000 0.979 57 G CA 0.292 45.359 45.100 -0.054 0.000 0.641 57 G HN 0.679 nan 8.290 nan 0.000 0.530 58 E N 0.756 120.908 120.200 -0.080 0.000 2.392 58 E HA 0.456 4.804 4.350 -0.003 0.000 0.264 58 E C 0.160 176.561 176.600 -0.332 0.000 1.024 58 E CA 0.246 56.517 56.400 -0.215 0.000 0.903 58 E CB 0.622 30.223 29.700 -0.164 0.000 0.963 58 E HN 0.413 nan 8.360 nan 0.000 0.432 59 K N 2.201 122.278 120.400 -0.538 0.000 2.259 59 K HA 0.540 4.858 4.320 -0.003 0.000 0.252 59 K C -1.058 175.128 176.600 -0.690 0.000 0.936 59 K CA -0.627 55.425 56.287 -0.391 0.000 0.810 59 K CB 1.260 33.644 32.500 -0.194 0.000 1.143 59 K HN 0.293 nan 8.250 nan 0.000 0.427 60 F N 0.751 120.725 119.950 0.039 0.000 2.561 60 F HA 0.255 4.780 4.527 -0.003 0.000 0.313 60 F C 1.323 177.106 175.800 -0.027 0.000 1.126 60 F CA -1.043 56.964 58.000 0.013 0.000 0.918 60 F CB 1.417 40.428 39.000 0.019 0.000 1.199 60 F HN 0.590 nan 8.300 nan 0.000 0.444 61 N N 1.707 120.478 118.700 0.117 0.000 2.104 61 N HA -0.095 4.643 4.740 -0.003 0.000 0.190 61 N C -0.065 175.415 175.510 -0.051 0.000 1.024 61 N CA 1.251 54.313 53.050 0.020 0.000 0.853 61 N CB 0.245 38.735 38.487 0.006 0.000 1.008 61 N HN 0.621 nan 8.380 nan 0.000 0.424 62 R N -0.533 119.926 120.500 -0.069 0.000 2.651 62 R HA 0.517 4.855 4.340 -0.003 0.000 0.278 62 R C -1.482 174.617 176.300 -0.336 0.000 1.010 62 R CA -0.629 55.285 56.100 -0.309 0.000 0.896 62 R CB 2.767 32.752 30.300 -0.525 0.000 1.211 62 R HN -0.178 nan 8.270 nan 0.000 0.456 63 V N 3.346 122.971 119.914 -0.482 0.000 2.525 63 V HA 0.471 4.589 4.120 -0.003 0.000 0.299 63 V C -1.230 174.564 176.094 -0.501 0.000 1.034 63 V CA -0.724 61.304 62.300 -0.452 0.000 0.863 63 V CB 1.421 32.955 31.823 -0.481 0.000 0.999 63 V HN 0.564 nan 8.190 nan 0.000 0.423 64 F N 5.391 125.236 119.950 -0.175 0.000 2.361 64 F HA 0.610 5.135 4.527 -0.003 0.000 0.364 64 F C 0.437 176.161 175.800 -0.126 0.000 1.120 64 F CA -0.293 57.645 58.000 -0.103 0.000 1.102 64 F CB 0.761 39.719 39.000 -0.070 0.000 1.183 64 F HN 0.259 nan 8.300 nan 0.000 0.476 68 R N 0.265 120.322 120.500 -0.738 0.000 2.159 68 R HA -0.066 4.272 4.340 -0.003 0.000 0.237 68 R C 0.543 176.509 176.300 -0.557 0.000 1.131 68 R CA 2.345 58.053 56.100 -0.652 0.000 0.982 68 R CB -0.319 29.492 30.300 -0.816 0.000 0.868 68 R HN 0.564 nan 8.270 nan 0.000 0.453 69 Y N -0.637 119.604 120.300 -0.098 0.000 2.457 69 Y HA 0.234 4.782 4.550 -0.003 0.000 0.263 69 Y C 0.276 176.181 175.900 0.009 0.000 1.164 69 Y CA -0.289 57.790 58.100 -0.035 0.000 1.274 69 Y CB 0.535 38.967 38.460 -0.047 0.000 1.097 69 Y HN -0.101 nan 8.280 nan 0.000 0.523 70 I N 0.345 120.982 120.570 0.111 0.000 2.325 70 I HA 0.053 4.221 4.170 -0.003 0.000 0.291 70 I C 0.659 176.839 176.117 0.105 0.000 1.019 70 I CA -0.195 61.171 61.300 0.110 0.000 1.302 70 I CB 1.403 39.486 38.000 0.139 0.000 1.401 70 I HN -0.035 nan 8.210 nan 0.000 0.485 71 V N 5.544 125.503 119.914 0.075 0.000 2.374 71 V HA -0.033 4.085 4.120 -0.003 0.000 0.241 71 V C 0.177 176.402 176.094 0.218 0.000 1.034 71 V CA 0.999 63.380 62.300 0.136 0.000 1.037 71 V CB -0.656 31.262 31.823 0.158 0.000 0.682 71 V HN 0.970 nan 8.190 nan 0.000 0.463 72 H N -2.732 116.390 119.070 0.087 0.000 3.014 72 H HA 0.730 5.284 4.556 -0.004 0.000 0.337 72 H C -1.424 173.924 175.328 0.033 0.000 1.320 72 H CA -1.118 54.966 56.048 0.059 0.000 1.128 72 H CB 1.166 30.945 29.762 0.027 0.000 1.862 72 H HN 0.029 nan 8.280 nan 0.000 0.536 73 I N 1.904 122.495 120.570 0.036 0.000 2.465 73 I HA 0.316 4.483 4.170 -0.003 0.000 0.291 73 I C -1.027 175.096 176.117 0.009 0.000 1.014 73 I CA -0.629 60.661 61.300 -0.017 0.000 1.093 73 I CB 1.716 39.692 38.000 -0.040 0.000 1.267 73 I HN 0.558 nan 8.210 nan 0.000 0.431 74 D N 4.064 124.485 120.400 0.036 0.000 2.457 74 D HA 0.335 4.973 4.640 -0.003 0.000 0.240 74 D C -0.410 175.899 176.300 0.015 0.000 1.041 74 D CA -0.490 53.536 54.000 0.043 0.000 0.861 74 D CB 2.016 42.876 40.800 0.100 0.000 1.394 74 D HN 0.491 nan 8.370 nan 0.000 0.473 75 S N -0.785 114.918 115.700 0.005 0.000 2.585 75 S HA 0.262 4.730 4.470 -0.003 0.000 0.273 75 S C 1.010 175.621 174.600 0.019 0.000 1.339 75 S CA -0.231 57.974 58.200 0.008 0.000 1.028 75 S CB 1.021 64.224 63.200 0.004 0.000 0.906 75 S HN 0.590 nan 8.310 nan 0.000 0.528 76 T N -1.849 112.718 114.554 0.023 0.000 2.975 76 T HA 0.294 4.642 4.350 -0.003 0.000 0.257 76 T C 0.091 174.806 174.700 0.025 0.000 1.003 76 T CA -0.351 61.764 62.100 0.024 0.000 0.932 76 T CB -0.273 68.611 68.868 0.026 0.000 1.087 76 T HN 0.704 nan 8.240 nan 0.000 0.512 77 E N 1.327 121.544 120.200 0.028 0.000 2.283 77 E HA 0.507 4.855 4.350 -0.003 0.000 0.271 77 E C -0.421 176.196 176.600 0.027 0.000 1.031 77 E CA -0.850 55.568 56.400 0.031 0.000 0.868 77 E CB 1.434 31.158 29.700 0.040 0.000 1.094 77 E HN 0.258 nan 8.360 nan 0.000 0.401 78 R N 1.310 121.825 120.500 0.026 0.000 2.500 78 R HA 0.299 4.637 4.340 -0.003 0.000 0.275 78 R C 0.094 176.406 176.300 0.021 0.000 1.051 78 R CA -0.877 55.236 56.100 0.021 0.000 1.088 78 R CB 0.678 30.990 30.300 0.020 0.000 1.063 78 R HN 0.199 nan 8.270 nan 0.000 0.511 79 R N 1.941 122.449 120.500 0.013 0.000 2.641 79 R HA 0.135 4.473 4.340 -0.003 0.000 0.269 79 R C 0.501 176.782 176.300 -0.032 0.000 1.074 79 R CA -0.302 55.799 56.100 0.003 0.000 1.133 79 R CB 0.068 30.371 30.300 0.006 0.000 1.029 79 R HN 0.637 nan 8.270 nan 0.000 0.488 80 I N -1.046 119.459 120.570 -0.109 0.000 2.720 80 I HA 0.108 4.276 4.170 -0.003 0.000 0.287 80 I C 0.693 176.721 176.117 -0.148 0.000 1.090 80 I CA -0.421 60.784 61.300 -0.158 0.000 1.384 80 I CB 0.605 38.363 38.000 -0.403 0.000 1.420 80 I HN 0.331 nan 8.210 nan 0.000 0.575 84 E N 1.369 121.541 120.200 -0.047 0.000 2.106 84 E HA -0.093 4.255 4.350 -0.003 0.000 0.192 84 E C 1.324 177.984 176.600 0.100 0.000 0.984 84 E CA 1.454 57.895 56.400 0.069 0.000 0.806 84 E CB -0.150 29.661 29.700 0.186 0.000 0.750 84 E HN 0.240 nan 8.360 nan 0.000 0.458 85 F N 0.646 120.446 119.950 -0.251 0.000 2.095 85 F HA -0.173 4.352 4.527 -0.003 0.000 0.298 85 F C 2.056 177.833 175.800 -0.038 0.000 1.104 85 F CA 1.888 59.658 58.000 -0.384 0.000 1.232 85 F CB -0.675 37.992 39.000 -0.556 0.000 0.987 85 F HN 0.112 nan 8.300 nan 0.000 0.475 86 A N 0.347 123.238 122.820 0.118 0.000 1.883 86 A HA -0.280 4.038 4.320 -0.003 0.000 0.217 86 A C 2.329 179.916 177.584 0.005 0.000 1.186 86 A CA 2.045 54.145 52.037 0.105 0.000 0.624 86 A CB -0.997 18.091 19.000 0.146 0.000 0.822 86 A HN 0.497 nan 8.150 nan 0.000 0.444 87 K N -0.679 119.719 120.400 -0.003 0.000 2.063 87 K HA -0.221 4.097 4.320 -0.003 0.000 0.208 87 K C 2.176 178.768 176.600 -0.013 0.000 1.048 87 K CA 1.752 58.038 56.287 -0.001 0.000 0.928 87 K CB -0.174 32.330 32.500 0.007 0.000 0.713 87 K HN 0.588 nan 8.250 nan 0.000 0.442 88 Q N -0.448 119.338 119.800 -0.023 0.000 2.172 88 Q HA -0.061 4.277 4.340 -0.003 0.000 0.200 88 Q C 2.111 178.049 176.000 -0.103 0.000 0.964 88 Q CA 1.151 56.928 55.803 -0.042 0.000 0.855 88 Q CB -0.052 28.710 28.738 0.041 0.000 0.918 88 Q HN 0.394 nan 8.270 nan 0.000 0.444 89 A N 1.462 124.174 122.820 -0.181 0.000 1.930 89 A HA -0.211 4.107 4.320 -0.003 0.000 0.217 89 A C 2.050 179.707 177.584 0.121 0.000 1.175 89 A CA 1.645 53.666 52.037 -0.026 0.000 0.627 89 A CB -0.365 18.605 19.000 -0.051 0.000 0.815 89 A HN 0.302 nan 8.150 nan 0.000 0.443 90 E N 0.746 120.983 120.200 0.062 0.000 2.085 90 E HA -0.209 4.139 4.350 -0.003 0.000 0.194 90 E C 1.829 178.446 176.600 0.029 0.000 0.994 90 E CA 2.016 58.460 56.400 0.073 0.000 0.801 90 E CB -0.288 29.439 29.700 0.045 0.000 0.743 90 E HN 0.648 nan 8.360 nan 0.000 0.453 91 K N -0.318 120.070 120.400 -0.019 0.000 2.147 91 K HA -0.091 4.227 4.320 -0.003 0.000 0.205 91 K C 2.181 178.717 176.600 -0.106 0.000 1.049 91 K CA 1.548 57.804 56.287 -0.051 0.000 0.936 91 K CB -0.156 32.306 32.500 -0.062 0.000 0.722 91 K HN 0.257 nan 8.250 nan 0.000 0.446 92 I N -0.620 119.837 120.570 -0.187 0.000 2.703 92 I HA -0.092 4.076 4.170 -0.003 0.000 0.259 92 I C 0.331 176.115 176.117 -0.555 0.000 1.151 92 I CA 0.709 61.735 61.300 -0.457 0.000 1.470 92 I CB 0.335 37.885 38.000 -0.751 0.000 1.112 92 I HN -0.041 nan 8.210 nan 0.000 0.437 93 F N 1.131 121.078 119.950 -0.006 0.000 2.523 93 F HA 0.380 4.905 4.527 -0.003 0.000 0.322 93 F C -2.404 173.401 175.800 0.008 0.000 1.361 93 F CA -2.278 55.726 58.000 0.007 0.000 1.151 93 F CB -0.159 38.852 39.000 0.019 0.000 1.391 93 F HN -0.276 nan 8.300 nan 0.000 0.566 94 P HA 0.109 nan 4.420 nan 0.000 0.260 94 P C 0.704 178.054 177.300 0.085 0.000 1.172 94 P CA 1.122 64.269 63.100 0.078 0.000 0.760 94 P CB 0.393 32.117 31.700 0.039 0.000 0.773 98 K N 3.504 123.957 120.400 0.088 0.000 2.541 98 K HA 0.502 4.820 4.320 -0.003 0.000 0.250 98 K C -1.639 175.035 176.600 0.123 0.000 0.950 98 K CA -0.773 55.568 56.287 0.090 0.000 0.805 98 K CB 3.039 35.562 32.500 0.038 0.000 1.166 98 K HN 0.721 nan 8.250 nan 0.000 0.430 99 Y N 4.098 124.422 120.300 0.040 0.000 2.327 99 Y HA 0.298 4.846 4.550 -0.004 0.000 0.336 99 Y C -0.574 175.340 175.900 0.023 0.000 1.035 99 Y CA -0.952 57.172 58.100 0.040 0.000 1.165 99 Y CB 0.705 39.190 38.460 0.043 0.000 1.181 99 Y HN 0.416 nan 8.280 nan 0.000 0.494 100 I N 7.014 127.163 120.570 -0.701 0.000 2.359 100 I HA 0.136 4.304 4.170 -0.003 0.000 0.284 100 I C 1.046 176.684 176.117 -0.798 0.000 1.018 100 I CA -0.246 60.739 61.300 -0.524 0.000 1.173 100 I CB 1.147 38.980 38.000 -0.279 0.000 1.326 100 I HN 0.860 nan 8.210 nan 0.000 0.462 101 E N 4.196 124.044 120.200 -0.588 0.000 2.160 101 E HA -0.234 4.114 4.350 -0.003 0.000 0.195 101 E C 1.630 178.133 176.600 -0.161 0.000 0.991 101 E CA 1.287 57.514 56.400 -0.289 0.000 0.810 101 E CB 0.362 30.078 29.700 0.026 0.000 0.742 101 E HN 0.646 nan 8.360 nan 0.000 0.466 102 E N -0.692 119.422 120.200 -0.143 0.000 2.147 102 E HA -0.205 4.143 4.350 -0.003 0.000 0.199 102 E C 1.173 177.724 176.600 -0.081 0.000 1.005 102 E CA 1.841 58.190 56.400 -0.085 0.000 0.810 102 E CB 0.110 29.765 29.700 -0.076 0.000 0.736 102 E HN 0.350 nan 8.360 nan 0.000 0.460 103 T N -2.937 111.545 114.554 -0.120 0.000 3.111 103 T HA 0.127 4.475 4.350 -0.003 0.000 0.284 103 T C 0.208 174.853 174.700 -0.091 0.000 0.983 103 T CA 0.163 62.211 62.100 -0.087 0.000 0.900 103 T CB 0.118 68.938 68.868 -0.079 0.000 1.132 103 T HN 0.149 nan 8.240 nan 0.000 0.531 104 N N 0.433 119.045 118.700 -0.147 0.000 2.738 104 N HA -0.148 4.590 4.740 -0.003 0.000 0.249 104 N C -0.849 174.632 175.510 -0.049 0.000 1.047 104 N CA 0.457 53.475 53.050 -0.054 0.000 0.707 104 N CB -1.692 36.840 38.487 0.075 0.000 0.937 104 N HN 0.500 nan 8.380 nan 0.000 0.545 105 V N 0.080 119.878 119.914 -0.194 0.000 2.864 105 V HA 0.684 4.802 4.120 -0.003 0.000 0.314 105 V C 0.086 176.128 176.094 -0.087 0.000 1.073 105 V CA -0.825 61.411 62.300 -0.107 0.000 0.956 105 V CB 2.327 34.087 31.823 -0.105 0.000 1.023 105 V HN -0.016 nan 8.190 nan 0.000 0.435 106 V N 4.642 124.564 119.914 0.013 0.000 2.487 106 V HA 0.491 4.609 4.120 -0.003 0.000 0.298 106 V C -0.444 175.687 176.094 0.062 0.000 1.028 106 V CA -0.478 61.889 62.300 0.112 0.000 0.860 106 V CB 1.657 33.660 31.823 0.299 0.000 0.991 106 V HN 0.586 nan 8.190 nan 0.000 0.427 107 L N 6.049 127.299 121.223 0.044 0.000 2.295 107 L HA 0.625 4.963 4.340 -0.003 0.000 0.285 107 L C -0.606 176.269 176.870 0.007 0.000 1.035 107 L CA -0.398 54.447 54.840 0.008 0.000 0.806 107 L CB 1.545 43.596 42.059 -0.013 0.000 1.214 107 L HN 0.471 nan 8.230 nan 0.000 0.426 108 I N 2.783 123.323 120.570 -0.050 0.000 2.411 108 I HA 0.490 4.658 4.170 -0.003 0.000 0.284 108 I C 0.781 176.807 176.117 -0.151 0.000 1.012 108 I CA -0.344 60.871 61.300 -0.142 0.000 1.119 108 I CB 1.385 39.188 38.000 -0.329 0.000 1.261 108 I HN 0.856 nan 8.210 nan 0.000 0.448 109 G N 5.748 114.491 108.800 -0.094 0.000 2.641 109 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.254 109 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.254 109 G C 0.161 175.032 174.900 -0.047 0.000 1.315 109 G CA 0.522 45.584 45.100 -0.062 0.000 0.907 109 G HN 0.871 nan 8.290 nan 0.000 0.572 110 D N -0.806 119.572 120.400 -0.037 0.000 2.349 110 D HA 0.186 4.824 4.640 -0.003 0.000 0.214 110 D C 1.418 177.698 176.300 -0.033 0.000 1.063 110 D CA 0.862 54.844 54.000 -0.029 0.000 0.847 110 D CB 0.267 41.056 40.800 -0.019 0.000 0.933 110 D HN 0.569 nan 8.370 nan 0.000 0.513 111 K N 0.005 120.380 120.400 -0.043 0.000 2.438 111 K HA 0.246 4.564 4.320 -0.003 0.000 0.206 111 K C -0.521 176.049 176.600 -0.050 0.000 1.081 111 K CA -0.095 56.168 56.287 -0.040 0.000 1.053 111 K CB 2.408 34.889 32.500 -0.033 0.000 0.908 111 K HN -0.005 nan 8.250 nan 0.000 0.556 112 V N 1.801 121.675 119.914 -0.066 0.000 2.540 112 V HA 0.405 4.523 4.120 -0.003 0.000 0.302 112 V C -0.678 175.382 176.094 -0.057 0.000 1.035 112 V CA -0.954 61.304 62.300 -0.070 0.000 0.873 112 V CB 2.111 33.870 31.823 -0.107 0.000 0.992 112 V HN 0.129 nan 8.190 nan 0.000 0.428 113 R N 3.144 123.614 120.500 -0.051 0.000 2.575 113 R HA 0.816 5.153 4.340 -0.003 0.000 0.293 113 R C -2.098 174.164 176.300 -0.063 0.000 0.983 113 R CA -0.407 55.663 56.100 -0.049 0.000 0.887 113 R CB 2.220 32.489 30.300 -0.052 0.000 1.184 113 R HN 0.527 nan 8.270 nan 0.000 0.445 114 V N 3.755 123.630 119.914 -0.065 0.000 2.487 114 V HA 0.443 4.561 4.120 -0.003 0.000 0.298 114 V C -0.130 175.890 176.094 -0.124 0.000 1.028 114 V CA -0.572 61.648 62.300 -0.133 0.000 0.860 114 V CB 1.503 33.179 31.823 -0.245 0.000 0.991 114 V HN 0.992 nan 8.190 nan 0.000 0.427 115 S N 2.481 118.122 115.700 -0.099 0.000 2.798 115 S HA 0.446 4.914 4.470 -0.003 0.000 0.312 115 S C 0.765 175.377 174.600 0.020 0.000 1.122 115 S CA -0.192 57.976 58.200 -0.053 0.000 0.949 115 S CB 1.559 64.730 63.200 -0.048 0.000 1.235 115 S HN 0.852 nan 8.310 nan 0.000 0.552 116 E N -0.697 119.519 120.200 0.028 0.000 2.516 116 E HA 0.034 4.382 4.350 -0.003 0.000 0.199 116 E C 0.661 177.377 176.600 0.194 0.000 1.069 116 E CA 0.513 56.962 56.400 0.083 0.000 0.876 116 E CB -0.380 29.334 29.700 0.022 0.000 0.843 116 E HN 0.515 nan 8.360 nan 0.000 0.530 117 I N 0.390 121.010 120.570 0.084 0.000 4.018 117 I HA 0.319 4.487 4.170 -0.003 0.000 0.337 117 I C 0.686 176.698 176.117 -0.174 0.000 1.327 117 I CA 0.586 61.896 61.300 0.016 0.000 1.100 117 I CB 1.265 39.255 38.000 -0.018 0.000 1.025 117 I HN 0.323 nan 8.210 nan 0.000 0.396 118 G N -0.710 107.875 108.800 -0.359 0.000 2.357 118 G HA2 0.203 4.160 3.960 -0.003 0.000 0.289 118 G HA3 0.203 4.160 3.960 -0.003 0.000 0.289 118 G C -1.620 172.992 174.900 -0.480 0.000 1.302 118 G CA -0.749 43.911 45.100 -0.734 0.000 0.936 118 G HN -0.202 nan 8.290 nan 0.000 0.513 119 V N 0.848 120.517 119.914 -0.409 0.000 2.398 119 V HA 0.573 4.691 4.120 -0.003 0.000 0.286 119 V C 0.101 176.111 176.094 -0.139 0.000 1.026 119 V CA -0.570 61.599 62.300 -0.218 0.000 0.868 119 V CB 1.437 33.167 31.823 -0.154 0.000 0.982 119 V HN 0.670 nan 8.190 nan 0.000 0.443 120 E N 2.618 122.758 120.200 -0.100 0.000 2.179 120 E HA 0.734 5.082 4.350 -0.003 0.000 0.275 120 E C 0.215 176.781 176.600 -0.057 0.000 0.945 120 E CA -0.189 56.167 56.400 -0.074 0.000 0.792 120 E CB 2.154 31.816 29.700 -0.065 0.000 1.125 120 E HN 1.032 nan 8.360 nan 0.000 0.397 121 G N 0.322 109.095 108.800 -0.046 0.000 2.340 121 G HA2 0.123 4.081 3.960 -0.003 0.000 0.527 121 G HA3 0.123 4.081 3.960 -0.003 0.000 0.527 121 G C -1.583 173.302 174.900 -0.024 0.000 1.381 121 G CA -0.939 44.140 45.100 -0.035 0.000 1.001 121 G HN 0.392 nan 8.290 nan 0.000 0.626 122 V N 0.369 120.273 119.914 -0.017 0.000 2.925 122 V HA 1.003 5.121 4.120 -0.003 0.000 0.311 122 V C 0.878 176.973 176.094 0.001 0.000 1.104 122 V CA 0.977 63.273 62.300 -0.007 0.000 0.954 122 V CB 1.494 33.312 31.823 -0.008 0.000 1.022 122 V HN 2.904 nan 8.190 nan 0.000 0.427 123 G N 4.667 113.475 108.800 0.012 0.000 2.462 123 G HA2 0.009 3.967 3.960 -0.003 0.000 0.685 123 G HA3 0.009 3.967 3.960 -0.003 0.000 0.685 123 G C -2.707 172.217 174.900 0.041 0.000 1.295 123 G CA -0.155 44.958 45.100 0.022 0.000 0.941 123 G HN 0.518 nan 8.290 nan 0.000 0.554 124 P HA -0.000 nan 4.420 nan 0.000 0.215 124 P C 2.118 179.499 177.300 0.135 0.000 1.153 124 P CA 1.694 64.847 63.100 0.087 0.000 0.853 124 P CB 0.069 31.820 31.700 0.084 0.000 0.788 125 V N 0.239 120.218 119.914 0.109 0.000 2.358 125 V HA -0.229 3.889 4.120 -0.003 0.000 0.246 125 V C 2.523 178.648 176.094 0.052 0.000 1.047 125 V CA 2.176 64.531 62.300 0.091 0.000 1.035 125 V CB -1.757 30.014 31.823 -0.087 0.000 0.658 125 V HN 0.097 nan 8.190 nan 0.000 0.452 126 A N -0.359 122.477 122.820 0.026 0.000 1.902 126 A HA -0.206 4.112 4.320 -0.003 0.000 0.217 126 A C 2.195 179.829 177.584 0.084 0.000 1.181 126 A CA 1.700 53.755 52.037 0.030 0.000 0.623 126 A CB -0.405 18.598 19.000 0.005 0.000 0.818 126 A HN 0.519 nan 8.150 nan 0.000 0.443 127 E N -0.512 119.745 120.200 0.095 0.000 2.106 127 E HA -0.134 4.213 4.350 -0.003 0.000 0.192 127 E C 2.196 178.892 176.600 0.159 0.000 0.984 127 E CA 0.648 57.110 56.400 0.104 0.000 0.806 127 E CB -0.344 29.405 29.700 0.081 0.000 0.750 127 E HN 0.305 nan 8.360 nan 0.000 0.458 128 R N 0.813 121.447 120.500 0.224 0.000 2.075 128 R HA 0.049 4.387 4.340 -0.003 0.000 0.232 128 R C 2.080 178.599 176.300 0.366 0.000 1.126 128 R CA 1.246 57.517 56.100 0.285 0.000 0.963 128 R CB -0.860 29.683 30.300 0.406 0.000 0.858 128 R HN 0.161 nan 8.270 nan 0.000 0.435 129 A N 0.836 123.905 122.820 0.414 0.000 1.972 129 A HA -0.155 4.162 4.320 -0.003 0.000 0.219 129 A C 2.057 179.895 177.584 0.423 0.000 1.169 129 A CA 1.500 53.810 52.037 0.455 0.000 0.635 129 A CB -0.269 18.930 19.000 0.332 0.000 0.810 129 A HN 0.288 nan 8.150 nan 0.000 0.446 130 K N -0.789 119.768 120.400 0.261 0.000 2.097 130 K HA -0.068 4.250 4.320 -0.003 0.000 0.205 130 K C 2.315 179.076 176.600 0.269 0.000 1.050 130 K CA 1.204 57.614 56.287 0.205 0.000 0.938 130 K CB -0.149 32.406 32.500 0.092 0.000 0.718 130 K HN 0.359 nan 8.250 nan 0.000 0.442 131 R N 0.843 121.483 120.500 0.233 0.000 2.081 131 R HA -0.068 4.270 4.340 -0.003 0.000 0.235 131 R C 2.338 178.792 176.300 0.257 0.000 1.131 131 R CA 1.034 57.255 56.100 0.203 0.000 0.960 131 R CB -0.223 30.164 30.300 0.146 0.000 0.856 131 R HN 0.208 nan 8.270 nan 0.000 0.436 132 L N -0.293 121.126 121.223 0.327 0.000 2.056 132 L HA -0.176 4.162 4.340 -0.003 0.000 0.207 132 L C 2.100 179.336 176.870 0.610 0.000 1.078 132 L CA 1.336 56.399 54.840 0.371 0.000 0.749 132 L CB -0.282 41.953 42.059 0.294 0.000 0.901 132 L HN 0.185 nan 8.230 nan 0.000 0.433 133 F N 1.156 121.431 119.950 0.541 0.000 2.126 133 F HA -0.295 4.230 4.527 -0.003 0.000 0.299 133 F C 2.363 178.363 175.800 0.333 0.000 1.096 133 F CA 1.975 60.236 58.000 0.435 0.000 1.255 133 F CB 0.072 39.181 39.000 0.181 0.000 0.997 133 F HN 0.130 nan 8.300 nan 0.000 0.479 134 E N -0.436 120.070 120.200 0.509 0.000 2.150 134 E HA -0.235 4.113 4.350 -0.003 0.000 0.193 134 E C 1.975 178.713 176.600 0.230 0.000 0.985 134 E CA 1.116 57.715 56.400 0.333 0.000 0.814 134 E CB -0.146 29.692 29.700 0.230 0.000 0.752 134 E HN 0.273 nan 8.360 nan 0.000 0.466 135 E N 0.231 120.560 120.200 0.216 0.000 2.085 135 E HA -0.174 4.174 4.350 -0.003 0.000 0.194 135 E C 1.463 178.069 176.600 0.009 0.000 0.994 135 E CA 1.108 57.552 56.400 0.073 0.000 0.801 135 E CB -0.200 29.509 29.700 0.014 0.000 0.743 135 E HN 0.212 nan 8.360 nan 0.000 0.453 136 F N 0.145 120.111 119.950 0.026 0.000 2.102 136 F HA -0.119 4.406 4.527 -0.004 0.000 0.298 136 F C 2.173 177.959 175.800 -0.025 0.000 1.105 136 F CA 0.992 58.975 58.000 -0.029 0.000 1.239 136 F CB -0.454 38.481 39.000 -0.108 0.000 0.991 136 F HN 0.021 nan 8.300 nan 0.000 0.474 137 L N -0.178 121.157 121.223 0.187 0.000 2.079 137 L HA -0.248 4.090 4.340 -0.003 0.000 0.210 137 L C 2.229 179.153 176.870 0.091 0.000 1.081 137 L CA 1.470 56.392 54.840 0.136 0.000 0.752 137 L CB -0.718 41.453 42.059 0.187 0.000 0.896 137 L HN 0.149 nan 8.230 nan 0.000 0.433 138 K N -0.144 120.301 120.400 0.075 0.000 2.217 138 K HA -0.038 4.280 4.320 -0.003 0.000 0.202 138 K C 1.023 177.630 176.600 0.011 0.000 1.051 138 K CA 0.431 56.743 56.287 0.041 0.000 0.952 138 K CB -0.020 32.499 32.500 0.032 0.000 0.736 138 K HN 0.341 nan 8.250 nan 0.000 0.453 139 R N 0.000 120.493 120.500 -0.012 0.000 2.786 139 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 139 R CA 0.000 56.080 56.100 -0.034 0.000 0.921 139 R CB 0.000 30.247 30.300 -0.088 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535