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_L DATA FIRST_RESID 12 DATA SEQUENCE FVAELNNLLG REVQVVLSNG EVYKGVLHAV DNQLNIVLAN ASNKAGEKFN DATA SEQUENCE RVFIXYRYIV HIDSTERRID XREFAKQAEK IFPGXVKYIE ETNVVLIGDK DATA SEQUENCE VRVSEIGVEG VGPVAERAKR LFEEFLK 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 0.000 175.800 175.800 0.001 0.000 0.967 12 F CA 0.000 58.001 58.000 0.001 0.000 1.383 12 F CB 0.000 39.006 39.000 0.011 0.000 1.145 13 V N 1.071 121.035 119.914 0.085 0.000 2.332 13 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 13 V C 2.671 178.813 176.094 0.080 0.000 1.055 13 V CA 2.726 65.069 62.300 0.071 0.000 1.038 13 V CB -0.700 31.118 31.823 -0.008 0.000 0.651 13 V HN 0.662 nan 8.190 nan 0.000 0.450 14 A N -0.827 122.033 122.820 0.066 0.000 1.898 14 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 14 A C 2.205 179.827 177.584 0.063 0.000 1.181 14 A CA 1.603 53.670 52.037 0.050 0.000 0.620 14 A CB -0.451 18.569 19.000 0.033 0.000 0.819 14 A HN 0.583 nan 8.150 nan 0.000 0.442 15 E N -0.241 120.015 120.200 0.093 0.000 2.110 15 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 15 E C 1.957 178.595 176.600 0.062 0.000 0.988 15 E CA 1.078 57.521 56.400 0.072 0.000 0.804 15 E CB -0.240 29.508 29.700 0.079 0.000 0.745 15 E HN 0.614 nan 8.360 nan 0.000 0.458 16 L N 1.067 122.349 121.223 0.097 0.000 2.072 16 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 16 L C 2.443 179.347 176.870 0.057 0.000 1.079 16 L CA 0.689 55.575 54.840 0.078 0.000 0.752 16 L CB -0.463 41.673 42.059 0.129 0.000 0.906 16 L HN 0.206 nan 8.230 nan 0.000 0.436 17 N N 0.515 119.248 118.700 0.055 0.000 2.348 17 N HA -0.192 4.548 4.740 -0.000 0.000 0.185 17 N C 1.262 176.785 175.510 0.023 0.000 1.019 17 N CA 0.841 53.911 53.050 0.033 0.000 0.880 17 N CB 0.011 38.514 38.487 0.026 0.000 0.965 17 N HN 0.365 nan 8.380 nan 0.000 0.437 18 N N 0.593 119.308 118.700 0.026 0.000 2.521 18 N HA 0.003 4.743 4.740 -0.000 0.000 0.188 18 N C 0.778 176.300 175.510 0.020 0.000 1.146 18 N CA 0.229 53.290 53.050 0.018 0.000 0.893 18 N CB 0.234 38.731 38.487 0.016 0.000 0.975 18 N HN 0.381 nan 8.380 nan 0.000 0.451 19 L N 0.538 121.776 121.223 0.024 0.000 2.700 19 L HA 0.207 4.547 4.340 -0.000 0.000 0.234 19 L C -0.326 176.561 176.870 0.028 0.000 1.156 19 L CA -0.418 54.438 54.840 0.027 0.000 0.946 19 L CB 0.114 42.189 42.059 0.027 0.000 1.216 19 L HN -0.098 nan 8.230 nan 0.000 0.493 20 L N 1.081 122.316 121.223 0.021 0.000 2.540 20 L HA 0.134 4.474 4.340 -0.000 0.000 0.276 20 L C 1.444 178.329 176.870 0.025 0.000 1.212 20 L CA 1.366 56.215 54.840 0.015 0.000 0.893 20 L CB -0.221 41.833 42.059 -0.008 0.000 1.138 20 L HN 0.388 nan 8.230 nan 0.000 0.491 21 G N 2.129 110.952 108.800 0.038 0.000 2.199 21 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.254 21 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.254 21 G C 0.664 175.593 174.900 0.048 0.000 0.982 21 G CA -0.249 44.880 45.100 0.048 0.000 0.632 21 G HN 0.463 nan 8.290 nan 0.000 0.529 22 R N 0.802 121.329 120.500 0.045 0.000 2.573 22 R HA 0.482 4.822 4.340 -0.000 0.000 0.272 22 R C 0.033 176.359 176.300 0.043 0.000 1.009 22 R CA -0.727 55.399 56.100 0.044 0.000 1.059 22 R CB 0.899 31.224 30.300 0.042 0.000 1.112 22 R HN 0.447 nan 8.270 nan 0.000 0.517 23 E N 1.732 121.957 120.200 0.040 0.000 2.290 23 E HA 0.217 4.567 4.350 -0.000 0.000 0.277 23 E C -0.522 176.101 176.600 0.038 0.000 1.035 23 E CA -0.385 56.039 56.400 0.039 0.000 0.873 23 E CB 0.864 30.585 29.700 0.035 0.000 1.029 23 E HN 0.371 nan 8.360 nan 0.000 0.419 24 V N 1.025 120.964 119.914 0.041 0.000 3.141 24 V HA 0.527 4.647 4.120 -0.000 0.000 0.312 24 V C -0.865 175.257 176.094 0.046 0.000 1.157 24 V CA -1.064 61.259 62.300 0.039 0.000 1.041 24 V CB 1.767 33.612 31.823 0.037 0.000 1.071 24 V HN 0.745 nan 8.190 nan 0.000 0.441 25 Q N 0.818 120.644 119.800 0.043 0.000 2.337 25 Q HA 0.759 5.099 4.340 -0.000 0.000 0.266 25 Q C -1.962 174.057 176.000 0.032 0.000 1.023 25 Q CA -0.693 55.136 55.803 0.044 0.000 0.829 25 Q CB 2.356 31.117 28.738 0.038 0.000 1.306 25 Q HN 0.801 nan 8.270 nan 0.000 0.449 26 V N 4.029 123.968 119.914 0.041 0.000 2.444 26 V HA 0.365 4.485 4.120 -0.000 0.000 0.294 26 V C -0.523 175.556 176.094 -0.026 0.000 1.022 26 V CA -0.774 61.533 62.300 0.012 0.000 0.850 26 V CB 1.741 33.603 31.823 0.066 0.000 0.992 26 V HN 0.628 nan 8.190 nan 0.000 0.426 27 V N 6.712 126.507 119.914 -0.197 0.000 2.383 27 V HA 0.444 4.564 4.120 -0.000 0.000 0.275 27 V C 0.051 176.089 176.094 -0.094 0.000 1.036 27 V CA -0.309 61.864 62.300 -0.212 0.000 0.889 27 V CB 1.409 32.914 31.823 -0.531 0.000 0.985 27 V HN 0.620 nan 8.190 nan 0.000 0.459 28 L N 3.876 125.112 121.223 0.022 0.000 2.344 28 L HA 0.401 4.741 4.340 -0.000 0.000 0.272 28 L C 1.518 178.447 176.870 0.099 0.000 1.035 28 L CA -0.383 54.512 54.840 0.090 0.000 0.807 28 L CB 1.824 43.961 42.059 0.129 0.000 1.237 28 L HN 0.757 nan 8.230 nan 0.000 0.442 29 S N -0.347 115.446 115.700 0.154 0.000 2.507 29 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 29 S C 1.099 175.785 174.600 0.144 0.000 0.988 29 S CA 0.792 59.079 58.200 0.144 0.000 0.944 29 S CB -0.526 62.760 63.200 0.143 0.000 0.762 29 S HN 0.850 nan 8.310 nan 0.000 0.526 30 N N 1.139 119.922 118.700 0.138 0.000 2.383 30 N HA 0.206 4.946 4.740 -0.000 0.000 0.192 30 N C 1.235 176.779 175.510 0.058 0.000 1.141 30 N CA 0.643 53.742 53.050 0.083 0.000 0.851 30 N CB -0.449 38.055 38.487 0.029 0.000 0.976 30 N HN 0.581 nan 8.380 nan 0.000 0.465 31 G N -0.390 108.446 108.800 0.060 0.000 2.195 31 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 31 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 31 G C -0.303 174.611 174.900 0.024 0.000 0.984 31 G CA 0.095 45.219 45.100 0.039 0.000 0.633 31 G HN 0.498 nan 8.290 nan 0.000 0.525 32 E N -0.309 119.916 120.200 0.041 0.000 2.373 32 E HA 0.515 4.865 4.350 -0.000 0.000 0.263 32 E C -0.339 176.262 176.600 0.002 0.000 1.073 32 E CA -0.292 56.117 56.400 0.015 0.000 0.894 32 E CB 2.006 31.779 29.700 0.122 0.000 1.008 32 E HN 0.145 nan 8.360 nan 0.000 0.420 33 V N 3.244 123.083 119.914 -0.124 0.000 2.482 33 V HA 0.232 4.352 4.120 -0.000 0.000 0.295 33 V C -1.348 174.602 176.094 -0.240 0.000 1.026 33 V CA -0.770 61.475 62.300 -0.093 0.000 0.856 33 V CB 0.590 32.370 31.823 -0.072 0.000 1.001 33 V HN 0.561 nan 8.190 nan 0.000 0.424 34 Y N 3.324 123.622 120.300 -0.002 0.000 2.352 34 Y HA 0.603 5.153 4.550 -0.000 0.000 0.339 34 Y C 0.227 176.135 175.900 0.012 0.000 0.992 34 Y CA -0.454 57.655 58.100 0.014 0.000 1.100 34 Y CB 1.957 40.419 38.460 0.004 0.000 1.192 34 Y HN 0.502 nan 8.280 nan 0.000 0.458 35 K N 2.324 122.794 120.400 0.115 0.000 2.345 35 K HA 0.830 5.150 4.320 -0.000 0.000 0.255 35 K C -0.581 176.077 176.600 0.097 0.000 0.934 35 K CA -0.472 55.864 56.287 0.082 0.000 0.801 35 K CB 1.529 34.051 32.500 0.037 0.000 1.137 35 K HN 0.892 nan 8.250 nan 0.000 0.424 36 G N 0.991 109.838 108.800 0.079 0.000 2.342 36 G HA2 0.217 4.176 3.960 -0.000 0.000 0.297 36 G HA3 0.217 4.176 3.960 -0.000 0.000 0.297 36 G C -1.618 173.313 174.900 0.052 0.000 1.313 36 G CA -0.796 44.343 45.100 0.065 0.000 0.830 36 G HN 0.392 nan 8.290 nan 0.000 0.506 37 V N 0.851 120.792 119.914 0.045 0.000 2.555 37 V HA 0.322 4.442 4.120 -0.000 0.000 0.286 37 V C 0.515 176.648 176.094 0.066 0.000 1.044 37 V CA -0.454 61.878 62.300 0.054 0.000 1.026 37 V CB 1.308 33.166 31.823 0.058 0.000 0.981 37 V HN 0.664 nan 8.190 nan 0.000 0.480 38 L N 4.829 126.093 121.223 0.068 0.000 2.530 38 L HA 0.178 4.518 4.340 -0.000 0.000 0.273 38 L C 0.830 177.762 176.870 0.104 0.000 1.141 38 L CA 0.692 55.576 54.840 0.073 0.000 0.905 38 L CB -0.141 41.950 42.059 0.054 0.000 1.202 38 L HN 0.744 nan 8.230 nan 0.000 0.473 39 H N 4.024 123.087 119.070 -0.012 0.000 2.476 39 H HA 0.639 5.194 4.556 -0.000 0.000 0.292 39 H C -0.091 175.239 175.328 0.003 0.000 1.019 39 H CA 0.637 56.676 56.048 -0.014 0.000 1.330 39 H CB 0.646 30.377 29.762 -0.052 0.000 1.451 39 H HN 0.672 nan 8.280 nan 0.000 0.535 40 A N -0.130 122.717 122.820 0.045 0.000 2.605 40 A HA 0.586 4.906 4.320 -0.000 0.000 0.294 40 A C -1.793 175.825 177.584 0.056 0.000 1.062 40 A CA -0.399 51.645 52.037 0.011 0.000 0.682 40 A CB 1.159 20.181 19.000 0.037 0.000 1.278 40 A HN 0.059 nan 8.150 nan 0.000 0.410 41 V N 1.955 121.898 119.914 0.048 0.000 2.888 41 V HA 0.651 4.771 4.120 -0.000 0.000 0.309 41 V C -1.118 175.005 176.094 0.049 0.000 1.114 41 V CA -0.598 61.740 62.300 0.064 0.000 0.940 41 V CB 2.117 33.981 31.823 0.068 0.000 1.021 41 V HN 1.162 nan 8.190 nan 0.000 0.426 42 D N 1.543 121.972 120.400 0.048 0.000 2.621 42 D HA 0.341 4.981 4.640 -0.000 0.000 0.255 42 D C 0.511 176.804 176.300 -0.011 0.000 1.122 42 D CA -0.860 53.154 54.000 0.023 0.000 1.096 42 D CB 0.582 41.402 40.800 0.034 0.000 1.282 42 D HN 0.156 nan 8.370 nan 0.000 0.619 43 N N -0.632 118.047 118.700 -0.034 0.000 2.289 43 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 43 N C 1.114 176.541 175.510 -0.138 0.000 1.016 43 N CA 0.976 53.982 53.050 -0.072 0.000 0.872 43 N CB -0.172 38.274 38.487 -0.067 0.000 0.973 43 N HN 0.503 nan 8.380 nan 0.000 0.433 44 Q N -0.023 119.681 119.800 -0.160 0.000 2.403 44 Q HA 0.169 4.509 4.340 -0.000 0.000 0.203 44 Q C -0.191 175.600 176.000 -0.348 0.000 0.932 44 Q CA -0.146 55.440 55.803 -0.361 0.000 0.945 44 Q CB 0.542 29.055 28.738 -0.375 0.000 1.045 44 Q HN 0.079 nan 8.270 nan 0.000 0.511 45 L N 0.696 121.849 121.223 -0.116 0.000 4.140 45 L HA -0.203 4.137 4.340 -0.000 0.000 0.406 45 L C -0.665 176.286 176.870 0.136 0.000 1.175 45 L CA 0.505 55.350 54.840 0.008 0.000 0.939 45 L CB -2.522 39.529 42.059 -0.015 0.000 2.105 45 L HN 0.381 nan 8.230 nan 0.000 0.803 46 N N 0.900 119.696 118.700 0.160 0.000 2.508 46 N HA 0.447 5.187 4.740 -0.000 0.000 0.264 46 N C 0.334 175.935 175.510 0.153 0.000 1.216 46 N CA -0.020 53.158 53.050 0.214 0.000 0.943 46 N CB 1.365 39.976 38.487 0.207 0.000 1.113 46 N HN 0.144 nan 8.380 nan 0.000 0.447 47 I N 1.664 122.318 120.570 0.140 0.000 2.545 47 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 47 I C -0.324 175.835 176.117 0.069 0.000 1.040 47 I CA -0.743 60.619 61.300 0.103 0.000 1.068 47 I CB 1.899 39.953 38.000 0.088 0.000 1.251 47 I HN 0.023 nan 8.210 nan 0.000 0.424 48 V N 6.450 126.395 119.914 0.051 0.000 2.417 48 V HA 0.501 4.621 4.120 -0.000 0.000 0.291 48 V C 0.051 176.111 176.094 -0.056 0.000 1.024 48 V CA -0.588 61.674 62.300 -0.064 0.000 0.861 48 V CB 2.208 34.029 31.823 -0.002 0.000 0.985 48 V HN 0.433 nan 8.190 nan 0.000 0.436 49 L N 3.849 124.975 121.223 -0.160 0.000 2.334 49 L HA 0.853 5.193 4.340 -0.000 0.000 0.276 49 L C 0.246 177.019 176.870 -0.161 0.000 1.014 49 L CA -0.595 54.196 54.840 -0.082 0.000 0.815 49 L CB 1.944 43.980 42.059 -0.039 0.000 1.268 49 L HN 0.730 nan 8.230 nan 0.000 0.428 50 A N 1.893 124.654 122.820 -0.098 0.000 2.324 50 A HA 0.463 4.783 4.320 -0.000 0.000 0.330 50 A C 0.123 177.674 177.584 -0.054 0.000 1.165 50 A CA -0.514 51.426 52.037 -0.161 0.000 0.813 50 A CB 0.545 19.445 19.000 -0.167 0.000 1.197 50 A HN 0.868 nan 8.150 nan 0.000 0.484 51 N N -0.664 118.010 118.700 -0.044 0.000 2.688 51 N HA -0.186 4.554 4.740 -0.000 0.000 0.258 51 N C 0.105 175.642 175.510 0.046 0.000 1.016 51 N CA 1.102 54.154 53.050 0.004 0.000 0.747 51 N CB -0.969 37.516 38.487 -0.004 0.000 0.895 51 N HN 1.101 nan 8.380 nan 0.000 0.543 52 A N 0.129 123.012 122.820 0.104 0.000 2.256 52 A HA 0.825 5.145 4.320 -0.000 0.000 0.318 52 A C 0.558 178.294 177.584 0.254 0.000 1.103 52 A CA 0.155 52.301 52.037 0.182 0.000 0.860 52 A CB 1.199 20.337 19.000 0.230 0.000 1.182 52 A HN 0.566 nan 8.150 nan 0.000 0.501 53 S N -0.161 115.678 115.700 0.231 0.000 2.579 53 S HA 0.674 5.144 4.470 -0.000 0.000 0.272 53 S C -0.816 173.771 174.600 -0.021 0.000 1.141 53 S CA -0.798 57.488 58.200 0.144 0.000 0.843 53 S CB 1.381 64.596 63.200 0.025 0.000 1.122 53 S HN 1.081 nan 8.310 nan 0.000 0.468 54 N N 0.547 119.141 118.700 -0.177 0.000 2.741 54 N HA 0.503 5.243 4.740 -0.000 0.000 0.310 54 N C 0.402 175.776 175.510 -0.228 0.000 1.295 54 N CA -1.062 51.683 53.050 -0.508 0.000 0.893 54 N CB 0.216 38.249 38.487 -0.758 0.000 1.247 54 N HN 0.400 nan 8.380 nan 0.000 0.596 55 K N -0.507 119.767 120.400 -0.210 0.000 2.209 55 K HA 0.013 4.333 4.320 -0.000 0.000 0.204 55 K C 1.340 177.895 176.600 -0.074 0.000 1.048 55 K CA 1.191 57.411 56.287 -0.110 0.000 0.940 55 K CB -0.810 31.638 32.500 -0.085 0.000 0.729 55 K HN 0.708 nan 8.250 nan 0.000 0.451 56 A N 0.328 123.107 122.820 -0.068 0.000 2.239 56 A HA 0.177 4.497 4.320 -0.000 0.000 0.209 56 A C 1.418 178.981 177.584 -0.035 0.000 1.171 56 A CA 1.110 53.126 52.037 -0.034 0.000 0.768 56 A CB -0.485 18.510 19.000 -0.009 0.000 0.790 56 A HN 0.388 nan 8.150 nan 0.000 0.478 57 G N -0.636 108.134 108.800 -0.049 0.000 2.148 57 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 57 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 57 G C -0.137 174.720 174.900 -0.072 0.000 0.981 57 G CA 0.375 45.444 45.100 -0.052 0.000 0.670 57 G HN 0.681 nan 8.290 nan 0.000 0.528 58 E N 0.359 120.521 120.200 -0.064 0.000 2.354 58 E HA 0.511 4.861 4.350 -0.000 0.000 0.269 58 E C 0.194 176.615 176.600 -0.299 0.000 1.036 58 E CA -0.017 56.276 56.400 -0.179 0.000 0.876 58 E CB 0.795 30.453 29.700 -0.069 0.000 1.009 58 E HN 0.369 nan 8.360 nan 0.000 0.416 59 K N 2.114 122.182 120.400 -0.553 0.000 2.259 59 K HA 0.530 4.850 4.320 -0.000 0.000 0.252 59 K C -1.104 174.986 176.600 -0.851 0.000 0.936 59 K CA -0.603 55.409 56.287 -0.458 0.000 0.810 59 K CB 1.266 33.628 32.500 -0.229 0.000 1.143 59 K HN 0.299 nan 8.250 nan 0.000 0.427 60 F N 0.716 120.687 119.950 0.036 0.000 2.569 60 F HA 0.251 4.778 4.527 0.000 0.000 0.312 60 F C 1.354 177.134 175.800 -0.033 0.000 1.109 60 F CA -0.989 57.015 58.000 0.007 0.000 0.919 60 F CB 1.496 40.501 39.000 0.007 0.000 1.211 60 F HN 0.593 nan 8.300 nan 0.000 0.446 61 N N 1.701 120.462 118.700 0.102 0.000 2.104 61 N HA -0.070 4.670 4.740 -0.000 0.000 0.190 61 N C -0.107 175.366 175.510 -0.062 0.000 1.024 61 N CA 1.180 54.236 53.050 0.009 0.000 0.853 61 N CB 0.243 38.731 38.487 0.001 0.000 1.008 61 N HN 0.578 nan 8.380 nan 0.000 0.424 62 R N 0.044 120.501 120.500 -0.071 0.000 2.604 62 R HA 0.467 4.807 4.340 -0.000 0.000 0.281 62 R C -1.527 174.562 176.300 -0.350 0.000 1.020 62 R CA -0.656 55.258 56.100 -0.311 0.000 0.899 62 R CB 2.729 32.745 30.300 -0.473 0.000 1.205 62 R HN -0.156 nan 8.270 nan 0.000 0.450 63 V N 3.887 123.500 119.914 -0.501 0.000 2.483 63 V HA 0.467 4.587 4.120 -0.000 0.000 0.297 63 V C -1.057 174.720 176.094 -0.528 0.000 1.027 63 V CA -0.723 61.298 62.300 -0.464 0.000 0.855 63 V CB 1.509 33.065 31.823 -0.445 0.000 0.995 63 V HN 0.551 nan 8.190 nan 0.000 0.424 64 F N 5.308 125.159 119.950 -0.165 0.000 2.361 64 F HA 0.616 5.143 4.527 -0.000 0.000 0.364 64 F C 0.424 176.151 175.800 -0.121 0.000 1.117 64 F CA -0.328 57.614 58.000 -0.097 0.000 1.071 64 F CB 0.866 39.825 39.000 -0.068 0.000 1.188 64 F HN 0.256 nan 8.300 nan 0.000 0.464 68 R N 0.183 120.355 120.500 -0.547 0.000 2.193 68 R HA -0.040 4.300 4.340 -0.000 0.000 0.229 68 R C 0.455 176.469 176.300 -0.476 0.000 1.110 68 R CA 2.202 57.999 56.100 -0.506 0.000 0.988 68 R CB -0.298 29.586 30.300 -0.694 0.000 0.871 68 R HN 0.516 nan 8.270 nan 0.000 0.458 69 Y N -0.396 119.866 120.300 -0.064 0.000 2.458 69 Y HA 0.247 4.797 4.550 -0.000 0.000 0.256 69 Y C 0.468 176.380 175.900 0.020 0.000 1.159 69 Y CA -0.339 57.750 58.100 -0.018 0.000 1.261 69 Y CB 0.588 39.028 38.460 -0.034 0.000 1.119 69 Y HN -0.125 nan 8.280 nan 0.000 0.524 70 I N 0.394 121.048 120.570 0.140 0.000 2.352 70 I HA 0.035 4.205 4.170 -0.000 0.000 0.290 70 I C 0.719 176.903 176.117 0.112 0.000 1.036 70 I CA -0.137 61.239 61.300 0.126 0.000 1.336 70 I CB 1.255 39.347 38.000 0.154 0.000 1.407 70 I HN -0.039 nan 8.210 nan 0.000 0.497 71 V N 5.572 125.530 119.914 0.073 0.000 2.379 71 V HA -0.021 4.099 4.120 -0.000 0.000 0.243 71 V C 0.494 176.712 176.094 0.207 0.000 1.035 71 V CA 1.103 63.474 62.300 0.119 0.000 1.035 71 V CB -0.592 31.299 31.823 0.113 0.000 0.673 71 V HN 0.872 nan 8.190 nan 0.000 0.457 72 H N -2.142 116.986 119.070 0.096 0.000 3.024 72 H HA 0.523 5.079 4.556 -0.000 0.000 0.324 72 H C -1.965 173.388 175.328 0.041 0.000 1.347 72 H CA -1.125 54.964 56.048 0.069 0.000 1.182 72 H CB 1.554 31.336 29.762 0.032 0.000 1.889 72 H HN 0.081 nan 8.280 nan 0.000 0.528 73 I N 2.388 123.017 120.570 0.099 0.000 2.433 73 I HA 0.239 4.409 4.170 -0.000 0.000 0.292 73 I C -0.582 175.571 176.117 0.059 0.000 1.001 73 I CA -0.206 61.115 61.300 0.035 0.000 1.119 73 I CB 1.671 39.671 38.000 -0.000 0.000 1.289 73 I HN 0.430 nan 8.210 nan 0.000 0.438 74 D N 3.834 124.283 120.400 0.082 0.000 2.342 74 D HA 0.374 5.014 4.640 -0.000 0.000 0.243 74 D C -0.354 175.963 176.300 0.028 0.000 1.019 74 D CA -0.500 53.540 54.000 0.068 0.000 0.864 74 D CB 1.896 42.764 40.800 0.114 0.000 1.315 74 D HN 0.494 nan 8.370 nan 0.000 0.468 75 S N -0.650 115.056 115.700 0.009 0.000 2.576 75 S HA 0.259 4.729 4.470 -0.000 0.000 0.276 75 S C 0.999 175.611 174.600 0.020 0.000 1.339 75 S CA -0.373 57.834 58.200 0.011 0.000 1.039 75 S CB 0.948 64.150 63.200 0.004 0.000 0.902 75 S HN 0.556 nan 8.310 nan 0.000 0.516 76 T N -1.944 112.624 114.554 0.023 0.000 3.044 76 T HA 0.231 4.581 4.350 -0.000 0.000 0.260 76 T C 0.030 174.743 174.700 0.022 0.000 1.019 76 T CA -0.468 61.646 62.100 0.024 0.000 0.921 76 T CB -0.290 68.594 68.868 0.026 0.000 1.053 76 T HN 0.775 nan 8.240 nan 0.000 0.533 77 E N 2.154 122.368 120.200 0.023 0.000 2.179 77 E HA 0.436 4.786 4.350 -0.000 0.000 0.275 77 E C -0.492 176.120 176.600 0.020 0.000 0.945 77 E CA -0.986 55.428 56.400 0.023 0.000 0.792 77 E CB 1.688 31.406 29.700 0.030 0.000 1.125 77 E HN 0.296 nan 8.360 nan 0.000 0.397 78 R N 1.834 122.344 120.500 0.018 0.000 2.641 78 R HA 0.254 4.593 4.340 -0.000 0.000 0.269 78 R C 0.408 176.715 176.300 0.012 0.000 1.074 78 R CA -0.762 55.346 56.100 0.015 0.000 1.133 78 R CB 0.438 30.747 30.300 0.014 0.000 1.029 78 R HN 0.256 nan 8.270 nan 0.000 0.488 79 R N 1.341 121.846 120.500 0.007 0.000 2.679 79 R HA 0.201 4.541 4.340 -0.000 0.000 0.269 79 R C 0.706 176.987 176.300 -0.031 0.000 1.076 79 R CA -0.424 55.674 56.100 -0.003 0.000 1.160 79 R CB 0.264 30.566 30.300 0.003 0.000 1.054 79 R HN 0.539 nan 8.270 nan 0.000 0.507 80 I N 1.675 122.181 120.570 -0.107 0.000 2.752 80 I HA -0.161 4.009 4.170 -0.000 0.000 0.287 80 I C 1.294 177.351 176.117 -0.100 0.000 1.188 80 I CA 0.330 61.537 61.300 -0.155 0.000 1.427 80 I CB 0.304 37.991 38.000 -0.522 0.000 1.365 80 I HN 0.463 nan 8.210 nan 0.000 0.585 84 E N 1.002 121.216 120.200 0.023 0.000 2.047 84 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 84 E C 1.393 178.163 176.600 0.282 0.000 0.987 84 E CA 1.283 57.783 56.400 0.166 0.000 0.799 84 E CB -0.149 29.725 29.700 0.290 0.000 0.752 84 E HN 0.149 nan 8.360 nan 0.000 0.449 85 F N 1.236 121.196 119.950 0.017 0.000 2.154 85 F HA -0.257 4.270 4.527 0.000 0.000 0.301 85 F C 2.095 177.908 175.800 0.022 0.000 1.087 85 F CA 1.760 59.646 58.000 -0.191 0.000 1.274 85 F CB -0.288 38.379 39.000 -0.554 0.000 1.009 85 F HN 0.030 nan 8.300 nan 0.000 0.485 86 A N 0.195 123.081 122.820 0.110 0.000 1.898 86 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 86 A C 2.344 179.932 177.584 0.006 0.000 1.181 86 A CA 1.697 53.777 52.037 0.071 0.000 0.620 86 A CB -0.865 18.211 19.000 0.127 0.000 0.819 86 A HN 0.437 nan 8.150 nan 0.000 0.442 87 K N -0.381 120.027 120.400 0.014 0.000 2.020 87 K HA -0.255 4.065 4.320 -0.000 0.000 0.212 87 K C 2.193 178.792 176.600 -0.002 0.000 1.050 87 K CA 2.088 58.381 56.287 0.010 0.000 0.929 87 K CB -0.260 32.251 32.500 0.017 0.000 0.714 87 K HN 0.637 nan 8.250 nan 0.000 0.443 88 Q N -0.689 119.115 119.800 0.006 0.000 2.230 88 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 88 Q C 1.984 177.935 176.000 -0.081 0.000 0.963 88 Q CA 1.084 56.876 55.803 -0.019 0.000 0.866 88 Q CB 0.030 28.801 28.738 0.056 0.000 0.931 88 Q HN 0.421 nan 8.270 nan 0.000 0.452 89 A N 0.893 123.621 122.820 -0.153 0.000 1.929 89 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 89 A C 1.952 179.586 177.584 0.084 0.000 1.176 89 A CA 0.897 52.887 52.037 -0.078 0.000 0.628 89 A CB -0.208 18.661 19.000 -0.219 0.000 0.816 89 A HN 0.155 nan 8.150 nan 0.000 0.444 90 E N 0.617 120.844 120.200 0.046 0.000 2.118 90 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 90 E C 1.835 178.453 176.600 0.031 0.000 0.992 90 E CA 1.419 57.859 56.400 0.067 0.000 0.804 90 E CB -0.177 29.549 29.700 0.043 0.000 0.741 90 E HN 0.684 nan 8.360 nan 0.000 0.458 91 K N -0.198 120.192 120.400 -0.017 0.000 2.211 91 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 91 K C 2.190 178.720 176.600 -0.117 0.000 1.050 91 K CA 0.938 57.193 56.287 -0.053 0.000 0.945 91 K CB 0.002 32.468 32.500 -0.057 0.000 0.732 91 K HN 0.152 nan 8.250 nan 0.000 0.451 92 I N -0.646 119.806 120.570 -0.196 0.000 2.703 92 I HA -0.079 4.091 4.170 -0.000 0.000 0.259 92 I C 0.150 175.862 176.117 -0.676 0.000 1.151 92 I CA 0.654 61.661 61.300 -0.489 0.000 1.470 92 I CB 0.336 37.917 38.000 -0.698 0.000 1.112 92 I HN -0.049 nan 8.210 nan 0.000 0.437 93 F N 1.175 121.113 119.950 -0.020 0.000 2.531 93 F HA 0.408 4.935 4.527 -0.000 0.000 0.333 93 F C -2.494 173.304 175.800 -0.003 0.000 1.292 93 F CA -2.433 55.563 58.000 -0.006 0.000 1.184 93 F CB -0.190 38.810 39.000 0.001 0.000 1.426 93 F HN -0.298 nan 8.300 nan 0.000 0.559 94 P HA 0.156 nan 4.420 nan 0.000 0.261 94 P C 0.694 178.042 177.300 0.079 0.000 1.173 94 P CA 1.067 64.208 63.100 0.068 0.000 0.760 94 P CB 0.574 32.292 31.700 0.030 0.000 0.783 98 K N 2.796 123.249 120.400 0.088 0.000 2.535 98 K HA 0.518 4.838 4.320 -0.000 0.000 0.251 98 K C -2.009 174.673 176.600 0.137 0.000 0.942 98 K CA -0.833 55.511 56.287 0.095 0.000 0.798 98 K CB 2.900 35.427 32.500 0.045 0.000 1.267 98 K HN 0.697 nan 8.250 nan 0.000 0.434 99 Y N 4.386 124.711 120.300 0.042 0.000 2.353 99 Y HA 0.373 4.923 4.550 -0.000 0.000 0.340 99 Y C -0.579 175.339 175.900 0.030 0.000 0.972 99 Y CA -0.901 57.227 58.100 0.046 0.000 1.157 99 Y CB 0.602 39.093 38.460 0.051 0.000 1.157 99 Y HN 0.461 nan 8.280 nan 0.000 0.495 100 I N 7.134 127.329 120.570 -0.625 0.000 2.276 100 I HA 0.095 4.265 4.170 -0.000 0.000 0.290 100 I C 1.209 176.888 176.117 -0.730 0.000 1.109 100 I CA -0.037 60.966 61.300 -0.495 0.000 1.229 100 I CB 0.984 38.829 38.000 -0.258 0.000 1.452 100 I HN 0.784 nan 8.210 nan 0.000 0.497 101 E N 4.328 124.143 120.200 -0.642 0.000 2.209 101 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 101 E C 1.789 178.287 176.600 -0.169 0.000 0.993 101 E CA 1.262 57.456 56.400 -0.343 0.000 0.819 101 E CB 0.262 29.963 29.700 0.003 0.000 0.745 101 E HN 0.698 nan 8.360 nan 0.000 0.477 102 E N -0.245 119.864 120.200 -0.152 0.000 2.171 102 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 102 E C 1.187 177.740 176.600 -0.078 0.000 0.997 102 E CA 1.816 58.163 56.400 -0.088 0.000 0.810 102 E CB 0.089 29.742 29.700 -0.078 0.000 0.738 102 E HN 0.274 nan 8.360 nan 0.000 0.467 103 T N -2.952 111.535 114.554 -0.112 0.000 3.209 103 T HA 0.128 4.478 4.350 -0.000 0.000 0.295 103 T C 0.209 174.867 174.700 -0.070 0.000 0.977 103 T CA 0.169 62.224 62.100 -0.075 0.000 0.922 103 T CB -0.097 68.730 68.868 -0.068 0.000 1.152 103 T HN 0.209 nan 8.240 nan 0.000 0.527 104 N N 0.453 119.088 118.700 -0.108 0.000 2.725 104 N HA -0.151 4.589 4.740 -0.000 0.000 0.251 104 N C -0.838 174.674 175.510 0.003 0.000 1.031 104 N CA 0.538 53.581 53.050 -0.012 0.000 0.720 104 N CB -1.648 36.895 38.487 0.094 0.000 0.930 104 N HN 0.514 nan 8.380 nan 0.000 0.543 105 V N 0.196 120.033 119.914 -0.129 0.000 2.715 105 V HA 0.622 4.742 4.120 -0.000 0.000 0.310 105 V C 0.243 176.328 176.094 -0.016 0.000 1.054 105 V CA -0.860 61.409 62.300 -0.051 0.000 0.928 105 V CB 2.193 33.974 31.823 -0.071 0.000 1.007 105 V HN -0.002 nan 8.190 nan 0.000 0.437 106 V N 5.406 125.376 119.914 0.093 0.000 2.417 106 V HA 0.501 4.621 4.120 -0.000 0.000 0.291 106 V C -0.335 175.820 176.094 0.102 0.000 1.024 106 V CA -0.460 61.947 62.300 0.178 0.000 0.861 106 V CB 1.570 33.617 31.823 0.373 0.000 0.985 106 V HN 0.596 nan 8.190 nan 0.000 0.436 107 L N 6.091 127.352 121.223 0.063 0.000 2.317 107 L HA 0.652 4.992 4.340 -0.000 0.000 0.281 107 L C -0.695 176.179 176.870 0.006 0.000 1.024 107 L CA -0.450 54.400 54.840 0.017 0.000 0.810 107 L CB 1.780 43.835 42.059 -0.008 0.000 1.240 107 L HN 0.472 nan 8.230 nan 0.000 0.427 108 I N 2.589 123.127 120.570 -0.054 0.000 2.448 108 I HA 0.569 4.739 4.170 -0.000 0.000 0.281 108 I C 0.704 176.736 176.117 -0.142 0.000 1.027 108 I CA -0.297 60.917 61.300 -0.144 0.000 1.111 108 I CB 1.411 39.203 38.000 -0.347 0.000 1.236 108 I HN 0.849 nan 8.210 nan 0.000 0.452 109 G N 5.371 114.121 108.800 -0.083 0.000 2.598 109 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 109 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 109 G C 0.016 174.890 174.900 -0.043 0.000 1.302 109 G CA 0.136 45.202 45.100 -0.057 0.000 0.903 109 G HN 0.664 nan 8.290 nan 0.000 0.575 110 D N 0.011 120.390 120.400 -0.036 0.000 2.433 110 D HA 0.201 4.841 4.640 -0.000 0.000 0.211 110 D C 1.459 177.739 176.300 -0.032 0.000 1.114 110 D CA 0.248 54.231 54.000 -0.029 0.000 0.837 110 D CB 0.644 41.432 40.800 -0.019 0.000 0.984 110 D HN 0.176 nan 8.370 nan 0.000 0.505 111 K N 0.226 120.601 120.400 -0.042 0.000 2.438 111 K HA 0.220 4.540 4.320 -0.000 0.000 0.206 111 K C -0.319 176.252 176.600 -0.049 0.000 1.081 111 K CA 0.116 56.379 56.287 -0.039 0.000 1.053 111 K CB 1.776 34.257 32.500 -0.032 0.000 0.908 111 K HN -0.135 nan 8.250 nan 0.000 0.556 112 V N 1.117 120.993 119.914 -0.065 0.000 2.531 112 V HA 0.495 4.615 4.120 -0.000 0.000 0.301 112 V C -0.803 175.259 176.094 -0.053 0.000 1.034 112 V CA -0.987 61.271 62.300 -0.071 0.000 0.865 112 V CB 2.072 33.825 31.823 -0.117 0.000 0.995 112 V HN 0.025 nan 8.190 nan 0.000 0.424 113 R N 3.411 123.886 120.500 -0.043 0.000 2.532 113 R HA 0.793 5.133 4.340 -0.000 0.000 0.297 113 R C -1.994 174.282 176.300 -0.039 0.000 0.984 113 R CA -0.394 55.686 56.100 -0.033 0.000 0.884 113 R CB 2.167 32.443 30.300 -0.041 0.000 1.182 113 R HN 0.536 nan 8.270 nan 0.000 0.442 114 V N 3.458 123.361 119.914 -0.019 0.000 2.448 114 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 114 V C -0.029 176.023 176.094 -0.069 0.000 1.025 114 V CA -0.691 61.568 62.300 -0.069 0.000 0.859 114 V CB 1.462 33.228 31.823 -0.094 0.000 0.988 114 V HN 0.946 nan 8.190 nan 0.000 0.431 115 S N 2.176 117.829 115.700 -0.078 0.000 2.726 115 S HA 0.417 4.887 4.470 -0.000 0.000 0.308 115 S C 0.832 175.440 174.600 0.013 0.000 1.115 115 S CA -0.169 58.008 58.200 -0.038 0.000 0.965 115 S CB 1.672 64.847 63.200 -0.042 0.000 1.145 115 S HN 0.902 nan 8.310 nan 0.000 0.532 116 E N 0.026 120.242 120.200 0.027 0.000 2.472 116 E HA -0.105 4.245 4.350 -0.000 0.000 0.200 116 E C 1.164 177.870 176.600 0.177 0.000 1.046 116 E CA 1.102 57.544 56.400 0.070 0.000 0.871 116 E CB -0.627 29.085 29.700 0.020 0.000 0.806 116 E HN 0.819 nan 8.360 nan 0.000 0.533 117 I N -3.739 116.878 120.570 0.078 0.000 4.025 117 I HA 0.541 4.711 4.170 -0.000 0.000 0.336 117 I C 0.540 176.550 176.117 -0.177 0.000 1.390 117 I CA -0.206 61.110 61.300 0.027 0.000 1.099 117 I CB 1.074 39.068 38.000 -0.010 0.000 1.049 117 I HN 0.085 nan 8.210 nan 0.000 0.394 118 G N 0.436 109.014 108.800 -0.369 0.000 2.341 118 G HA2 0.329 4.289 3.960 -0.000 0.000 0.293 118 G HA3 0.329 4.289 3.960 -0.000 0.000 0.293 118 G C -1.796 172.794 174.900 -0.517 0.000 1.298 118 G CA -0.524 44.174 45.100 -0.670 0.000 0.868 118 G HN -0.094 nan 8.290 nan 0.000 0.540 119 V N 1.039 120.694 119.914 -0.432 0.000 2.417 119 V HA 0.507 4.627 4.120 -0.000 0.000 0.291 119 V C -0.015 175.990 176.094 -0.148 0.000 1.024 119 V CA -0.606 61.553 62.300 -0.236 0.000 0.861 119 V CB 1.473 33.193 31.823 -0.173 0.000 0.985 119 V HN 0.662 nan 8.190 nan 0.000 0.436 120 E N 2.850 122.988 120.200 -0.103 0.000 2.216 120 E HA 0.679 5.029 4.350 -0.000 0.000 0.279 120 E C 0.341 176.906 176.600 -0.058 0.000 0.997 120 E CA 0.180 56.535 56.400 -0.076 0.000 0.817 120 E CB 2.018 31.679 29.700 -0.065 0.000 1.096 120 E HN 1.017 nan 8.360 nan 0.000 0.393 121 G N 0.268 109.039 108.800 -0.048 0.000 2.423 121 G HA2 0.055 4.015 3.960 -0.000 0.000 0.684 121 G HA3 0.055 4.015 3.960 -0.000 0.000 0.684 121 G C -0.994 173.888 174.900 -0.029 0.000 1.309 121 G CA -0.544 44.533 45.100 -0.038 0.000 0.950 121 G HN 0.725 nan 8.290 nan 0.000 0.587 122 V N -2.416 117.486 119.914 -0.021 0.000 2.971 122 V HA 1.131 5.251 4.120 -0.000 0.000 0.309 122 V C 0.616 176.708 176.094 -0.003 0.000 1.130 122 V CA 0.390 62.683 62.300 -0.010 0.000 0.964 122 V CB 1.191 33.009 31.823 -0.009 0.000 1.029 122 V HN 3.103 nan 8.190 nan 0.000 0.427 123 G N 3.203 112.008 108.800 0.009 0.000 2.354 123 G HA2 0.197 4.157 3.960 -0.000 0.000 0.582 123 G HA3 0.197 4.157 3.960 -0.000 0.000 0.582 123 G C -2.847 172.076 174.900 0.038 0.000 1.316 123 G CA 0.029 45.140 45.100 0.019 0.000 0.995 123 G HN 0.609 nan 8.290 nan 0.000 0.573 124 P HA 0.061 nan 4.420 nan 0.000 0.219 124 P C 2.043 179.423 177.300 0.133 0.000 1.150 124 P CA 1.270 64.420 63.100 0.084 0.000 0.814 124 P CB 0.191 31.939 31.700 0.081 0.000 0.787 125 V N 0.037 120.017 119.914 0.110 0.000 2.379 125 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 125 V C 2.416 178.531 176.094 0.036 0.000 1.044 125 V CA 2.044 64.405 62.300 0.101 0.000 1.036 125 V CB -1.599 30.158 31.823 -0.109 0.000 0.664 125 V HN 0.079 nan 8.190 nan 0.000 0.453 126 A N -0.115 122.711 122.820 0.010 0.000 1.865 126 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 126 A C 2.161 179.785 177.584 0.067 0.000 1.191 126 A CA 2.276 54.321 52.037 0.012 0.000 0.623 126 A CB -0.603 18.396 19.000 -0.002 0.000 0.826 126 A HN 0.511 nan 8.150 nan 0.000 0.444 127 E N -0.652 119.595 120.200 0.078 0.000 2.058 127 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 127 E C 2.283 178.969 176.600 0.144 0.000 0.997 127 E CA 1.214 57.669 56.400 0.091 0.000 0.801 127 E CB -0.211 29.534 29.700 0.074 0.000 0.746 127 E HN 0.312 nan 8.360 nan 0.000 0.450 128 R N 0.079 120.699 120.500 0.200 0.000 2.105 128 R HA -0.010 4.330 4.340 -0.000 0.000 0.239 128 R C 1.992 178.488 176.300 0.326 0.000 1.135 128 R CA 1.455 57.710 56.100 0.258 0.000 0.967 128 R CB -0.938 29.582 30.300 0.367 0.000 0.861 128 R HN 0.238 nan 8.270 nan 0.000 0.442 129 A N 0.612 123.644 122.820 0.354 0.000 1.969 129 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 129 A C 2.092 179.905 177.584 0.382 0.000 1.169 129 A CA 1.321 53.599 52.037 0.402 0.000 0.635 129 A CB -0.241 18.937 19.000 0.296 0.000 0.810 129 A HN 0.297 nan 8.150 nan 0.000 0.445 130 K N -0.719 119.818 120.400 0.228 0.000 2.057 130 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 130 K C 2.224 178.977 176.600 0.254 0.000 1.049 130 K CA 1.469 57.860 56.287 0.173 0.000 0.931 130 K CB -0.156 32.386 32.500 0.070 0.000 0.714 130 K HN 0.196 nan 8.250 nan 0.000 0.440 131 R N 1.089 121.722 120.500 0.220 0.000 2.105 131 R HA -0.061 4.279 4.340 -0.000 0.000 0.239 131 R C 2.156 178.618 176.300 0.269 0.000 1.135 131 R CA 0.884 57.107 56.100 0.205 0.000 0.967 131 R CB -0.569 29.821 30.300 0.149 0.000 0.861 131 R HN 0.202 nan 8.270 nan 0.000 0.442 132 L N -0.784 120.643 121.223 0.339 0.000 2.027 132 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 132 L C 1.970 179.206 176.870 0.610 0.000 1.074 132 L CA 1.459 56.545 54.840 0.410 0.000 0.745 132 L CB -0.307 41.966 42.059 0.356 0.000 0.898 132 L HN 0.189 nan 8.230 nan 0.000 0.433 133 F N 1.215 121.454 119.950 0.482 0.000 2.091 133 F HA -0.315 4.212 4.527 -0.000 0.000 0.299 133 F C 2.388 178.332 175.800 0.241 0.000 1.103 133 F CA 2.133 60.296 58.000 0.273 0.000 1.228 133 F CB -0.007 39.013 39.000 0.033 0.000 0.984 133 F HN 0.142 nan 8.300 nan 0.000 0.477 134 E N -0.400 120.100 120.200 0.499 0.000 2.153 134 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 134 E C 1.957 178.705 176.600 0.248 0.000 0.988 134 E CA 1.331 57.933 56.400 0.336 0.000 0.811 134 E CB -0.178 29.664 29.700 0.237 0.000 0.746 134 E HN 0.413 nan 8.360 nan 0.000 0.466 135 E N 0.032 120.390 120.200 0.264 0.000 2.106 135 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 135 E C 1.415 178.109 176.600 0.156 0.000 0.984 135 E CA 0.911 57.416 56.400 0.175 0.000 0.806 135 E CB -0.095 29.701 29.700 0.159 0.000 0.750 135 E HN 0.172 nan 8.360 nan 0.000 0.458 136 F N 0.289 120.253 119.950 0.024 0.000 2.102 136 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 136 F C 1.990 177.759 175.800 -0.053 0.000 1.105 136 F CA 1.048 59.023 58.000 -0.040 0.000 1.239 136 F CB -0.413 38.509 39.000 -0.129 0.000 0.991 136 F HN 0.039 nan 8.300 nan 0.000 0.474 137 L N -0.527 120.790 121.223 0.158 0.000 2.189 137 L HA -0.206 4.134 4.340 -0.000 0.000 0.214 137 L C 1.288 178.206 176.870 0.080 0.000 1.097 137 L CA 1.138 56.040 54.840 0.102 0.000 0.764 137 L CB -0.732 41.414 42.059 0.146 0.000 0.900 137 L HN 0.078 nan 8.230 nan 0.000 0.436 138 K N 0.000 120.444 120.400 0.074 0.000 2.780 138 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 138 K CA 0.000 56.314 56.287 0.044 0.000 0.838 138 K CB 0.000 32.525 32.500 0.042 0.000 1.064 138 K HN 0.000 nan 8.250 nan 0.000 0.543