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 3a2n_1_F DATA FIRST_RESID 9 DATA SEQUENCE IRRAPVLGSS MAYRETGAQD APVVLFLHGN PTSSHIWRNI LPLVSPVAHC DATA SEQUENCE IAPDLIGFGQ SGKPDIAYRF FDHVRYLDAF IEQRGVTSAY LVAQDWGTAL DATA SEQUENCE AFHLAARRPD FVRGLAFMEF IRPMPTWQDF HHTEVAEEQD HAEAARAVFR DATA SEQUENCE KFRTPGEGEA MILEANAFVE RVLPGGIVRK LGDEEMAPYR TPFPTPESRR DATA SEQUENCE PVLAFPRELP IAGEPADVYE ALQSAHAALA ASSYPKLLFT GEPGALVSPE DATA SEQUENCE FAERFAASLT RCALIRLGAG LHYLQEDHAD AIGRSVAGWI AGIEAVRPQ 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 9 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 176.021 176.117 -0.160 0.000 1.063 9 I CA 0.000 61.242 61.300 -0.097 0.000 1.566 9 I CB 0.000 37.953 38.000 -0.079 0.000 1.214 10 R N 1.584 121.882 120.500 -0.336 0.000 2.758 10 R HA 0.648 4.987 4.340 -0.003 0.000 0.265 10 R C -0.541 175.591 176.300 -0.279 0.000 1.016 10 R CA -0.535 55.316 56.100 -0.415 0.000 1.040 10 R CB 1.696 31.559 30.300 -0.729 0.000 1.152 10 R HN 0.141 nan 8.270 nan 0.000 0.503 11 R N 0.479 120.991 120.500 0.019 0.000 2.621 11 R HA 0.621 4.960 4.340 -0.003 0.000 0.284 11 R C -1.888 174.653 176.300 0.401 0.000 0.998 11 R CA -0.477 55.767 56.100 0.240 0.000 0.895 11 R CB 1.993 32.372 30.300 0.133 0.000 1.195 11 R HN 0.703 nan 8.270 nan 0.000 0.450 12 A N 5.071 128.180 122.820 0.482 0.000 2.342 12 A HA 0.636 4.954 4.320 -0.003 0.000 0.323 12 A C -2.556 175.180 177.584 0.254 0.000 1.125 12 A CA -1.959 50.294 52.037 0.359 0.000 0.785 12 A CB 1.334 20.536 19.000 0.338 0.000 1.221 12 A HN 0.561 nan 8.150 nan 0.000 0.463 13 P HA 0.339 nan 4.420 nan 0.000 0.276 13 P C -0.847 176.536 177.300 0.138 0.000 1.243 13 P CA 0.061 63.243 63.100 0.138 0.000 0.768 13 P CB 1.118 32.873 31.700 0.091 0.000 0.856 14 V N 5.747 125.761 119.914 0.166 0.000 2.524 14 V HA 0.149 4.268 4.120 -0.003 0.000 0.297 14 V C 0.926 177.082 176.094 0.104 0.000 1.035 14 V CA -0.774 61.619 62.300 0.155 0.000 0.867 14 V CB 1.282 33.276 31.823 0.285 0.000 1.004 14 V HN 0.486 nan 8.190 nan 0.000 0.426 15 L N 4.808 126.019 121.223 -0.021 0.000 3.781 15 L HA -0.292 4.047 4.340 -0.003 0.000 0.426 15 L C 1.473 178.351 176.870 0.014 0.000 1.197 15 L CA 0.896 55.681 54.840 -0.092 0.000 0.907 15 L CB -1.566 40.264 42.059 -0.383 0.000 1.812 15 L HN 1.227 nan 8.230 nan 0.000 0.956 16 G N -1.992 106.837 108.800 0.048 0.000 2.179 16 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.260 16 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.260 16 G C 0.363 175.322 174.900 0.099 0.000 0.977 16 G CA 0.693 45.830 45.100 0.062 0.000 0.641 16 G HN 0.614 nan 8.290 nan 0.000 0.533 17 S N -1.114 114.680 115.700 0.158 0.000 2.841 17 S HA 0.898 5.366 4.470 -0.003 0.000 0.274 17 S C 0.253 174.955 174.600 0.171 0.000 1.044 17 S CA 1.003 59.303 58.200 0.167 0.000 0.952 17 S CB 1.470 64.795 63.200 0.208 0.000 1.331 17 S HN 1.834 nan 8.310 nan 0.000 0.610 18 S N -0.107 115.700 115.700 0.177 0.000 2.570 18 S HA 0.711 5.180 4.470 -0.003 0.000 0.270 18 S C -1.352 173.375 174.600 0.212 0.000 1.149 18 S CA -0.843 57.473 58.200 0.193 0.000 0.837 18 S CB 1.200 64.490 63.200 0.151 0.000 1.124 18 S HN 0.610 nan 8.310 nan 0.000 0.465 19 M N 2.096 121.856 119.600 0.267 0.000 2.259 19 M HA 0.648 5.127 4.480 -0.003 0.000 0.304 19 M C -0.159 176.323 176.300 0.303 0.000 1.019 19 M CA -0.576 54.868 55.300 0.241 0.000 0.922 19 M CB 2.232 34.954 32.600 0.203 0.000 1.600 19 M HN 1.008 nan 8.290 nan 0.000 0.433 20 A N 3.138 126.088 122.820 0.216 0.000 2.322 20 A HA 0.748 5.067 4.320 -0.003 0.000 0.269 20 A C -1.234 176.531 177.584 0.302 0.000 1.094 20 A CA -0.141 52.026 52.037 0.216 0.000 0.807 20 A CB 0.302 19.357 19.000 0.093 0.000 1.047 20 A HN 0.849 nan 8.150 nan 0.000 0.487 21 Y N -1.334 119.042 120.300 0.126 0.000 2.609 21 Y HA 0.772 5.321 4.550 -0.003 0.000 0.336 21 Y C -0.554 175.435 175.900 0.148 0.000 1.129 21 Y CA -1.258 56.927 58.100 0.141 0.000 1.040 21 Y CB 1.212 39.834 38.460 0.270 0.000 1.310 21 Y HN 0.636 nan 8.280 nan 0.000 0.460 22 R N 1.475 122.093 120.500 0.196 0.000 2.604 22 R HA 0.545 4.884 4.340 -0.003 0.000 0.287 22 R C -1.323 175.115 176.300 0.230 0.000 0.970 22 R CA -0.885 55.280 56.100 0.108 0.000 0.946 22 R CB 2.075 32.438 30.300 0.105 0.000 1.127 22 R HN 0.883 nan 8.270 nan 0.000 0.473 23 E N 0.953 121.262 120.200 0.180 0.000 2.343 23 E HA 0.347 4.695 4.350 -0.003 0.000 0.278 23 E C -1.689 175.022 176.600 0.185 0.000 0.910 23 E CA -0.469 56.098 56.400 0.279 0.000 0.757 23 E CB 2.450 32.390 29.700 0.399 0.000 1.218 23 E HN 0.448 nan 8.360 nan 0.000 0.435 24 T N 1.632 116.310 114.554 0.207 0.000 2.821 24 T HA 0.756 5.104 4.350 -0.003 0.000 0.306 24 T C -0.860 173.938 174.700 0.163 0.000 1.313 24 T CA 0.506 62.688 62.100 0.137 0.000 1.012 24 T CB 1.394 70.308 68.868 0.076 0.000 1.298 24 T HN 1.057 nan 8.240 nan 0.000 0.502 25 G N 0.815 109.666 108.800 0.086 0.000 2.675 25 G HA2 0.448 4.406 3.960 -0.003 0.000 0.686 25 G HA3 0.448 4.406 3.960 -0.003 0.000 0.686 25 G C -0.070 174.821 174.900 -0.015 0.000 1.215 25 G CA -0.202 44.938 45.100 0.066 0.000 0.777 25 G HN 1.411 nan 8.290 nan 0.000 0.638 26 A N 0.641 123.452 122.820 -0.015 0.000 2.540 26 A HA 0.491 4.809 4.320 -0.003 0.000 0.239 26 A C 1.290 178.807 177.584 -0.112 0.000 1.061 26 A CA 1.249 53.253 52.037 -0.055 0.000 0.758 26 A CB 0.195 19.184 19.000 -0.017 0.000 0.991 26 A HN 0.841 nan 8.150 nan 0.000 0.502 27 Q N 0.706 120.385 119.800 -0.201 0.000 2.360 27 Q HA -0.017 4.321 4.340 -0.003 0.000 0.202 27 Q C -0.133 175.833 176.000 -0.058 0.000 0.915 27 Q CA 0.433 56.040 55.803 -0.326 0.000 0.943 27 Q CB 0.283 28.714 28.738 -0.512 0.000 1.064 27 Q HN 0.952 nan 8.270 nan 0.000 0.511 28 D N -0.044 120.342 120.400 -0.024 0.000 2.370 28 D HA 0.163 4.801 4.640 -0.003 0.000 0.230 28 D C 0.163 176.481 176.300 0.031 0.000 1.143 28 D CA -0.053 53.953 54.000 0.010 0.000 0.834 28 D CB 0.205 41.005 40.800 -0.000 0.000 0.944 28 D HN 0.044 nan 8.370 nan 0.000 0.504 29 A N 1.129 123.985 122.820 0.061 0.000 2.313 29 A HA 0.655 4.973 4.320 -0.003 0.000 0.323 29 A C -2.534 175.110 177.584 0.100 0.000 1.133 29 A CA -1.565 50.516 52.037 0.073 0.000 0.847 29 A CB 0.694 19.742 19.000 0.079 0.000 1.308 29 A HN -0.056 nan 8.150 nan 0.000 0.475 30 P HA 0.196 nan 4.420 nan 0.000 0.266 30 P C -0.491 176.888 177.300 0.131 0.000 1.193 30 P CA 0.087 63.252 63.100 0.108 0.000 0.770 30 P CB 0.249 32.076 31.700 0.212 0.000 0.836 31 V N 3.277 123.227 119.914 0.058 0.000 2.607 31 V HA 0.206 4.324 4.120 -0.003 0.000 0.289 31 V C 0.444 176.572 176.094 0.056 0.000 1.053 31 V CA -0.260 62.046 62.300 0.009 0.000 0.996 31 V CB 1.553 33.312 31.823 -0.106 0.000 0.995 31 V HN 0.240 nan 8.190 nan 0.000 0.476 32 V N 6.063 126.002 119.914 0.042 0.000 2.483 32 V HA 0.447 4.565 4.120 -0.003 0.000 0.297 32 V C -0.350 175.682 176.094 -0.103 0.000 1.027 32 V CA -0.519 61.759 62.300 -0.037 0.000 0.855 32 V CB 1.688 33.445 31.823 -0.110 0.000 0.995 32 V HN 0.619 nan 8.190 nan 0.000 0.424 33 L N 5.199 126.331 121.223 -0.152 0.000 2.265 33 L HA 0.551 4.889 4.340 -0.003 0.000 0.289 33 L C -0.892 175.806 176.870 -0.285 0.000 1.033 33 L CA -0.151 54.655 54.840 -0.057 0.000 0.814 33 L CB 0.993 43.093 42.059 0.069 0.000 1.203 33 L HN 0.493 nan 8.230 nan 0.000 0.423 34 F N 4.656 124.463 119.950 -0.238 0.000 2.405 34 F HA 0.427 4.953 4.527 -0.002 0.000 0.355 34 F C 0.021 175.653 175.800 -0.280 0.000 1.121 34 F CA -0.441 57.180 58.000 -0.631 0.000 1.112 34 F CB 0.961 39.198 39.000 -1.271 0.000 1.126 34 F HN 0.201 nan 8.300 nan 0.000 0.481 35 L N 4.757 126.029 121.223 0.082 0.000 2.318 35 L HA 0.370 4.708 4.340 -0.003 0.000 0.277 35 L C -0.107 177.091 176.870 0.546 0.000 1.008 35 L CA -0.974 54.026 54.840 0.267 0.000 0.846 35 L CB 0.848 42.971 42.059 0.108 0.000 1.220 35 L HN 0.687 nan 8.230 nan 0.000 0.423 36 H N 1.196 120.610 119.070 0.573 0.000 2.534 36 H HA 0.760 5.314 4.556 -0.003 0.000 0.364 36 H C 0.281 175.682 175.328 0.123 0.000 1.328 36 H CA -0.098 56.168 56.048 0.363 0.000 1.415 36 H CB 1.095 31.006 29.762 0.249 0.000 1.573 36 H HN 0.498 nan 8.280 nan 0.000 0.601 37 G N -0.377 108.525 108.800 0.169 0.000 3.211 37 G HA2 0.169 4.128 3.960 -0.003 0.000 0.167 37 G HA3 0.169 4.128 3.960 -0.003 0.000 0.167 37 G C -0.793 174.147 174.900 0.066 0.000 1.212 37 G CA -0.981 44.109 45.100 -0.017 0.000 0.928 37 G HN 0.754 nan 8.290 nan 0.000 0.607 38 N N 1.196 119.929 118.700 0.055 0.000 2.479 38 N HA 0.495 5.233 4.740 -0.003 0.000 0.285 38 N C -2.383 173.276 175.510 0.249 0.000 1.075 38 N CA -1.989 51.115 53.050 0.089 0.000 0.967 38 N CB 2.046 40.516 38.487 -0.029 0.000 1.137 38 N HN 0.060 nan 8.380 nan 0.000 0.472 39 P HA 0.198 nan 4.420 nan 0.000 0.209 39 P C -0.641 176.937 177.300 0.464 0.000 1.872 39 P CA -0.293 62.970 63.100 0.273 0.000 1.020 39 P CB -0.043 31.653 31.700 -0.005 0.000 1.813 40 T N -2.261 112.538 114.554 0.408 0.000 2.855 40 T HA 0.786 5.134 4.350 -0.003 0.000 0.275 40 T C 0.306 174.981 174.700 -0.042 0.000 1.022 40 T CA -0.499 61.802 62.100 0.334 0.000 0.977 40 T CB 1.020 70.051 68.868 0.273 0.000 1.559 40 T HN 0.261 nan 8.240 nan 0.000 0.600 41 S N -1.129 114.331 115.700 -0.400 0.000 2.724 41 S HA 0.379 4.847 4.470 -0.003 0.000 0.278 41 S C 1.215 175.592 174.600 -0.371 0.000 1.190 41 S CA 0.044 57.750 58.200 -0.824 0.000 0.860 41 S CB 0.558 63.631 63.200 -0.211 0.000 1.206 41 S HN 1.356 nan 8.310 nan 0.000 0.507 42 S N 0.046 115.735 115.700 -0.018 0.000 2.469 42 S HA -0.197 4.271 4.470 -0.003 0.000 0.238 42 S C 1.575 176.260 174.600 0.141 0.000 0.998 42 S CA 1.835 60.193 58.200 0.263 0.000 0.957 42 S CB -1.149 62.215 63.200 0.274 0.000 0.764 42 S HN 0.935 nan 8.310 nan 0.000 0.514 43 H N 1.696 120.700 119.070 -0.111 0.000 2.431 43 H HA -0.010 4.544 4.556 -0.003 0.000 0.297 43 H C 1.675 176.878 175.328 -0.209 0.000 1.115 43 H CA 1.836 57.755 56.048 -0.215 0.000 1.277 43 H CB -0.551 28.952 29.762 -0.431 0.000 1.372 43 H HN 0.529 nan 8.280 nan 0.000 0.516 44 I N -0.671 119.726 120.570 -0.288 0.000 2.756 44 I HA -0.202 3.966 4.170 -0.003 0.000 0.262 44 I C 0.823 176.652 176.117 -0.480 0.000 1.225 44 I CA 0.924 61.992 61.300 -0.386 0.000 1.472 44 I CB -0.077 37.712 38.000 -0.352 0.000 1.094 44 I HN 0.350 nan 8.210 nan 0.000 0.454 45 W N 1.026 122.279 121.300 -0.079 0.000 3.316 45 W HA 0.159 4.817 4.660 -0.002 0.000 0.327 45 W C 2.323 178.727 176.519 -0.191 0.000 1.232 45 W CA -0.410 56.853 57.345 -0.138 0.000 1.805 45 W CB -0.159 29.179 29.460 -0.204 0.000 1.090 45 W HN 0.044 nan 8.180 nan 0.000 0.654 46 R N 0.822 121.296 120.500 -0.044 0.000 2.127 46 R HA -0.138 4.200 4.340 -0.003 0.000 0.238 46 R C 0.763 177.034 176.300 -0.047 0.000 1.134 46 R CA 1.940 58.005 56.100 -0.059 0.000 0.975 46 R CB -0.929 29.296 30.300 -0.125 0.000 0.865 46 R HN 0.256 nan 8.270 nan 0.000 0.447 47 N N -0.221 118.448 118.700 -0.052 0.000 2.280 47 N HA 0.203 4.941 4.740 -0.003 0.000 0.192 47 N C 1.204 176.714 175.510 -0.000 0.000 1.109 47 N CA 0.033 53.066 53.050 -0.029 0.000 0.855 47 N CB 0.385 38.849 38.487 -0.039 0.000 0.974 47 N HN 0.213 nan 8.380 nan 0.000 0.482 48 I N 0.115 120.694 120.570 0.016 0.000 2.810 48 I HA -0.059 4.109 4.170 -0.003 0.000 0.262 48 I C 1.700 177.790 176.117 -0.045 0.000 1.131 48 I CA 0.368 61.692 61.300 0.039 0.000 1.453 48 I CB 0.033 38.136 38.000 0.172 0.000 1.161 48 I HN 0.068 nan 8.210 nan 0.000 0.444 49 L N 1.273 122.397 121.223 -0.165 0.000 2.021 49 L HA -0.192 4.147 4.340 -0.003 0.000 0.215 49 L C -0.409 176.431 176.870 -0.049 0.000 1.074 49 L CA 1.850 56.561 54.840 -0.215 0.000 0.760 49 L CB -2.263 39.666 42.059 -0.216 0.000 0.889 49 L HN 0.220 nan 8.230 nan 0.000 0.433 50 P HA -0.130 nan 4.420 nan 0.000 0.222 50 P C 1.766 179.085 177.300 0.031 0.000 1.147 50 P CA 1.238 64.345 63.100 0.012 0.000 0.790 50 P CB 0.065 31.770 31.700 0.009 0.000 0.780 51 L N -1.968 119.278 121.223 0.038 0.000 2.341 51 L HA -0.007 4.332 4.340 -0.003 0.000 0.214 51 L C 1.870 178.790 176.870 0.084 0.000 1.115 51 L CA 0.694 55.569 54.840 0.059 0.000 0.820 51 L CB -0.322 41.777 42.059 0.066 0.000 0.944 51 L HN -0.136 nan 8.230 nan 0.000 0.452 52 V N -2.403 117.573 119.914 0.102 0.000 3.263 52 V HA -0.053 4.066 4.120 -0.003 0.000 0.248 52 V C 2.422 178.590 176.094 0.123 0.000 1.145 52 V CA 0.998 63.386 62.300 0.147 0.000 1.107 52 V CB 0.614 32.606 31.823 0.282 0.000 0.797 52 V HN 0.335 nan 8.190 nan 0.000 0.467 53 S N 1.313 117.072 115.700 0.100 0.000 2.399 53 S HA -0.204 4.264 4.470 -0.003 0.000 0.235 53 S C 0.009 174.654 174.600 0.075 0.000 1.063 53 S CA 2.624 60.879 58.200 0.091 0.000 1.070 53 S CB -1.058 62.179 63.200 0.063 0.000 0.904 53 S HN 0.517 nan 8.310 nan 0.000 0.456 54 P HA 0.027 nan 4.420 nan 0.000 0.226 54 P C 1.149 178.475 177.300 0.044 0.000 1.153 54 P CA 0.996 64.123 63.100 0.046 0.000 0.777 54 P CB -0.060 31.664 31.700 0.040 0.000 0.794 55 V N -6.125 113.820 119.914 0.052 0.000 3.605 55 V HA 0.708 4.826 4.120 -0.003 0.000 0.284 55 V C 0.464 176.584 176.094 0.044 0.000 1.386 55 V CA 0.195 62.515 62.300 0.035 0.000 1.053 55 V CB -0.247 31.584 31.823 0.013 0.000 0.857 55 V HN -0.009 nan 8.190 nan 0.000 0.436 56 A N -0.559 122.310 122.820 0.083 0.000 2.606 56 A HA 0.609 4.928 4.320 -0.003 0.000 0.293 56 A C -1.064 176.640 177.584 0.201 0.000 1.082 56 A CA -0.570 51.540 52.037 0.122 0.000 0.685 56 A CB 0.837 19.896 19.000 0.099 0.000 1.284 56 A HN 0.558 nan 8.150 nan 0.000 0.408 57 H N 0.680 119.806 119.070 0.094 0.000 2.864 57 H HA 0.391 4.945 4.556 -0.003 0.000 0.281 57 H C -0.701 174.723 175.328 0.161 0.000 1.093 57 H CA -0.409 55.704 56.048 0.108 0.000 1.453 57 H CB 0.171 29.984 29.762 0.085 0.000 1.462 57 H HN 0.669 nan 8.280 nan 0.000 0.480 58 C N 7.601 127.134 119.300 0.388 0.000 2.307 58 C HA 0.399 4.858 4.460 -0.003 0.000 0.340 58 C C 0.287 175.448 174.990 0.284 0.000 1.275 58 C CA -0.719 58.511 59.018 0.353 0.000 1.811 58 C CB -0.798 27.139 27.740 0.329 0.000 2.372 58 C HN 0.711 nan 8.230 nan 0.000 0.531 59 I N 2.976 123.701 120.570 0.259 0.000 2.447 59 I HA 0.534 4.702 4.170 -0.003 0.000 0.287 59 I C 0.148 176.469 176.117 0.340 0.000 1.023 59 I CA -0.147 61.319 61.300 0.278 0.000 1.083 59 I CB 1.408 39.501 38.000 0.156 0.000 1.245 59 I HN 0.728 nan 8.210 nan 0.000 0.434 60 A N 8.690 131.705 122.820 0.324 0.000 2.536 60 A HA 0.659 4.978 4.320 -0.003 0.000 0.329 60 A C -2.677 175.076 177.584 0.282 0.000 1.321 60 A CA -1.483 50.718 52.037 0.274 0.000 0.804 60 A CB 0.181 19.301 19.000 0.200 0.000 1.126 60 A HN 0.330 nan 8.150 nan 0.000 0.480 61 P HA 0.255 nan 4.420 nan 0.000 0.277 61 P C -1.025 176.371 177.300 0.159 0.000 1.240 61 P CA -0.086 62.964 63.100 -0.083 0.000 0.798 61 P CB 1.114 32.367 31.700 -0.745 0.000 0.979 62 D N 2.035 122.529 120.400 0.157 0.000 2.295 62 D HA 0.238 4.876 4.640 -0.003 0.000 0.248 62 D C 0.641 177.126 176.300 0.309 0.000 1.154 62 D CA -0.145 54.045 54.000 0.316 0.000 0.857 62 D CB 0.306 41.230 40.800 0.207 0.000 1.117 62 D HN 0.239 nan 8.370 nan 0.000 0.468 63 L N 1.981 123.481 121.223 0.462 0.000 2.516 63 L HA -0.046 4.293 4.340 -0.003 0.000 0.288 63 L C 0.986 178.136 176.870 0.466 0.000 1.246 63 L CA -0.399 54.638 54.840 0.329 0.000 0.844 63 L CB 0.158 42.264 42.059 0.077 0.000 1.106 63 L HN 0.329 nan 8.230 nan 0.000 0.509 64 I N 2.053 122.850 120.570 0.377 0.000 2.775 64 I HA 0.064 4.233 4.170 -0.003 0.000 0.290 64 I C 1.191 177.548 176.117 0.399 0.000 1.203 64 I CA 1.560 62.980 61.300 0.199 0.000 1.433 64 I CB 0.485 38.278 38.000 -0.345 0.000 1.354 64 I HN 0.765 nan 8.210 nan 0.000 0.579 65 G N 4.973 113.898 108.800 0.208 0.000 2.184 65 G HA2 -0.303 3.656 3.960 -0.003 0.000 0.264 65 G HA3 -0.303 3.656 3.960 -0.003 0.000 0.264 65 G C 0.160 174.910 174.900 -0.249 0.000 0.975 65 G CA 0.333 45.384 45.100 -0.082 0.000 0.642 65 G HN 0.507 nan 8.290 nan 0.000 0.536 66 F N -0.141 119.871 119.950 0.104 0.000 2.556 66 F HA 0.612 5.138 4.527 -0.002 0.000 0.327 66 F C 1.399 177.181 175.800 -0.031 0.000 1.059 66 F CA 0.371 58.441 58.000 0.117 0.000 0.953 66 F CB 1.610 40.831 39.000 0.368 0.000 1.227 66 F HN 0.697 nan 8.300 nan 0.000 0.478 67 G N 1.594 110.392 108.800 -0.003 0.000 2.611 67 G HA2 -0.328 3.631 3.960 -0.003 0.000 0.301 67 G HA3 -0.328 3.631 3.960 -0.003 0.000 0.301 67 G C 0.430 175.257 174.900 -0.122 0.000 1.233 67 G CA 0.456 45.505 45.100 -0.084 0.000 0.993 67 G HN 0.652 nan 8.290 nan 0.000 0.553 68 Q N 0.609 120.379 119.800 -0.051 0.000 2.246 68 Q HA 0.377 4.715 4.340 -0.003 0.000 0.202 68 Q C 0.999 177.003 176.000 0.007 0.000 0.883 68 Q CA 0.171 55.946 55.803 -0.046 0.000 0.952 68 Q CB 0.425 29.138 28.738 -0.041 0.000 1.078 68 Q HN 0.404 nan 8.270 nan 0.000 0.493 69 S N 0.314 116.041 115.700 0.045 0.000 2.596 69 S HA 0.258 4.726 4.470 -0.003 0.000 0.260 69 S C 0.670 175.299 174.600 0.047 0.000 1.336 69 S CA -0.375 57.875 58.200 0.083 0.000 0.993 69 S CB 0.639 63.923 63.200 0.140 0.000 0.923 69 S HN 0.463 nan 8.310 nan 0.000 0.567 70 G N 0.407 109.247 108.800 0.068 0.000 2.630 70 G HA2 0.195 4.154 3.960 -0.003 0.000 0.236 70 G HA3 0.195 4.154 3.960 -0.003 0.000 0.236 70 G C -0.586 174.337 174.900 0.039 0.000 1.248 70 G CA -0.363 44.767 45.100 0.050 0.000 0.844 70 G HN 0.614 nan 8.290 nan 0.000 0.588 71 K N 2.314 122.735 120.400 0.035 0.000 2.800 71 K HA 0.212 4.530 4.320 -0.003 0.000 0.185 71 K C -2.182 174.473 176.600 0.091 0.000 1.082 71 K CA -1.105 55.223 56.287 0.067 0.000 0.978 71 K CB 1.341 33.844 32.500 0.007 0.000 1.364 71 K HN 0.413 nan 8.250 nan 0.000 0.592 72 P HA 0.010 nan 4.420 nan 0.000 0.272 72 P C -0.478 176.814 177.300 -0.013 0.000 1.230 72 P CA -0.224 62.872 63.100 -0.007 0.000 0.788 72 P CB 0.736 32.387 31.700 -0.081 0.000 0.949 73 D N 1.442 121.828 120.400 -0.022 0.000 2.608 73 D HA 0.199 4.838 4.640 -0.003 0.000 0.224 73 D C 0.215 176.458 176.300 -0.095 0.000 1.123 73 D CA -0.182 53.810 54.000 -0.014 0.000 1.030 73 D CB -1.083 39.716 40.800 -0.002 0.000 1.093 73 D HN 0.312 nan 8.370 nan 0.000 0.497 74 I N -2.531 117.887 120.570 -0.253 0.000 3.264 74 I HA 0.676 4.844 4.170 -0.003 0.000 0.309 74 I C 1.156 177.064 176.117 -0.349 0.000 1.099 74 I CA -1.199 59.877 61.300 -0.372 0.000 0.989 74 I CB 1.580 39.250 38.000 -0.551 0.000 1.250 74 I HN -0.113 nan 8.210 nan 0.000 0.478 75 A N 0.977 123.642 122.820 -0.259 0.000 2.014 75 A HA 0.002 4.320 4.320 -0.003 0.000 0.218 75 A C 0.842 178.393 177.584 -0.055 0.000 1.163 75 A CA 0.819 52.792 52.037 -0.106 0.000 0.652 75 A CB -0.966 17.998 19.000 -0.061 0.000 0.808 75 A HN 0.875 nan 8.150 nan 0.000 0.449 76 Y N -0.997 119.175 120.300 -0.213 0.000 3.589 76 Y HA -0.230 4.319 4.550 -0.003 0.000 0.218 76 Y C 0.817 176.523 175.900 -0.322 0.000 1.234 76 Y CA 0.522 58.408 58.100 -0.356 0.000 1.576 76 Y CB -2.198 36.081 38.460 -0.301 0.000 1.487 76 Y HN 0.407 nan 8.280 nan 0.000 0.616 77 R N -0.210 120.215 120.500 -0.126 0.000 2.707 77 R HA 0.131 4.469 4.340 -0.003 0.000 0.270 77 R C 1.504 177.770 176.300 -0.057 0.000 1.083 77 R CA 0.030 56.091 56.100 -0.066 0.000 1.182 77 R CB 0.038 30.354 30.300 0.026 0.000 1.084 77 R HN 0.265 nan 8.270 nan 0.000 0.528 78 F N 1.260 121.083 119.950 -0.212 0.000 2.120 78 F HA -0.243 4.282 4.527 -0.003 0.000 0.300 78 F C 1.418 177.171 175.800 -0.079 0.000 1.095 78 F CA 1.615 59.507 58.000 -0.182 0.000 1.249 78 F CB -0.170 38.635 39.000 -0.326 0.000 0.995 78 F HN 0.406 nan 8.300 nan 0.000 0.480 79 F N 0.901 120.785 119.950 -0.110 0.000 2.293 79 F HA -0.117 4.408 4.527 -0.003 0.000 0.300 79 F C 2.286 178.000 175.800 -0.143 0.000 1.086 79 F CA 1.105 58.982 58.000 -0.205 0.000 1.375 79 F CB -1.106 37.877 39.000 -0.028 0.000 1.045 79 F HN 0.017 nan 8.300 nan 0.000 0.516 80 D N -0.877 119.542 120.400 0.031 0.000 2.097 80 D HA -0.164 4.474 4.640 -0.003 0.000 0.195 80 D C 2.249 178.560 176.300 0.019 0.000 0.989 80 D CA 1.349 55.343 54.000 -0.011 0.000 0.827 80 D CB -0.546 40.138 40.800 -0.194 0.000 0.966 80 D HN 0.312 nan 8.370 nan 0.000 0.456 81 H N 0.486 119.552 119.070 -0.008 0.000 2.352 81 H HA -0.061 4.494 4.556 -0.003 0.000 0.299 81 H C 2.443 177.776 175.328 0.008 0.000 1.097 81 H CA 0.596 56.663 56.048 0.031 0.000 1.311 81 H CB -0.307 29.467 29.762 0.020 0.000 1.377 81 H HN 0.001 nan 8.280 nan 0.000 0.504 82 V N 1.359 121.242 119.914 -0.051 0.000 2.252 82 V HA -0.321 3.797 4.120 -0.003 0.000 0.249 82 V C 2.618 178.746 176.094 0.057 0.000 1.056 82 V CA 2.033 64.315 62.300 -0.031 0.000 1.022 82 V CB -0.433 31.350 31.823 -0.066 0.000 0.641 82 V HN 0.381 nan 8.190 nan 0.000 0.445 83 R N -1.454 119.078 120.500 0.052 0.000 2.073 83 R HA -0.177 4.161 4.340 -0.003 0.000 0.234 83 R C 2.321 178.592 176.300 -0.047 0.000 1.134 83 R CA 2.096 58.184 56.100 -0.020 0.000 0.952 83 R CB -0.545 29.706 30.300 -0.082 0.000 0.850 83 R HN 0.525 nan 8.270 nan 0.000 0.433 84 Y N 0.521 120.832 120.300 0.018 0.000 2.200 84 Y HA -0.199 4.349 4.550 -0.003 0.000 0.290 84 Y C 2.224 178.195 175.900 0.118 0.000 1.137 84 Y CA 1.128 59.264 58.100 0.061 0.000 1.163 84 Y CB -0.314 38.178 38.460 0.054 0.000 0.988 84 Y HN 0.037 nan 8.280 nan 0.000 0.518 85 L N 0.137 121.509 121.223 0.249 0.000 2.046 85 L HA -0.197 4.142 4.340 -0.003 0.000 0.208 85 L C 1.728 178.698 176.870 0.166 0.000 1.077 85 L CA 1.892 56.858 54.840 0.210 0.000 0.747 85 L CB -0.762 41.389 42.059 0.153 0.000 0.896 85 L HN 0.073 nan 8.230 nan 0.000 0.432 86 D N 0.034 120.474 120.400 0.067 0.000 2.104 86 D HA -0.198 4.441 4.640 -0.003 0.000 0.194 86 D C 2.183 178.480 176.300 -0.005 0.000 0.994 86 D CA 1.670 55.662 54.000 -0.014 0.000 0.830 86 D CB -0.234 40.537 40.800 -0.050 0.000 0.959 86 D HN 0.516 nan 8.370 nan 0.000 0.452 87 A N 0.164 122.989 122.820 0.008 0.000 1.930 87 A HA -0.140 4.178 4.320 -0.003 0.000 0.217 87 A C 2.103 179.715 177.584 0.047 0.000 1.175 87 A CA 0.912 52.943 52.037 -0.011 0.000 0.627 87 A CB -0.914 18.042 19.000 -0.073 0.000 0.815 87 A HN 0.256 nan 8.150 nan 0.000 0.443 88 F N 0.856 120.804 119.950 -0.003 0.000 2.069 88 F HA -0.198 4.327 4.527 -0.003 0.000 0.298 88 F C 1.950 177.727 175.800 -0.038 0.000 1.113 88 F CA 1.913 59.911 58.000 -0.002 0.000 1.214 88 F CB -0.366 38.658 39.000 0.042 0.000 0.978 88 F HN 0.183 nan 8.300 nan 0.000 0.474 89 I N 0.429 120.996 120.570 -0.005 0.000 2.145 89 I HA -0.341 3.827 4.170 -0.003 0.000 0.244 89 I C 2.434 178.459 176.117 -0.153 0.000 1.075 89 I CA 1.622 62.863 61.300 -0.099 0.000 1.332 89 I CB -0.592 37.407 38.000 -0.002 0.000 1.033 89 I HN 0.214 nan 8.210 nan 0.000 0.410 90 E N 0.275 120.409 120.200 -0.110 0.000 2.051 90 E HA -0.252 4.096 4.350 -0.003 0.000 0.192 90 E C 2.082 178.607 176.600 -0.124 0.000 0.991 90 E CA 1.014 57.359 56.400 -0.093 0.000 0.799 90 E CB -0.481 29.177 29.700 -0.070 0.000 0.748 90 E HN 0.478 nan 8.360 nan 0.000 0.449 91 Q N 0.704 120.408 119.800 -0.159 0.000 2.135 91 Q HA -0.150 4.189 4.340 -0.003 0.000 0.204 91 Q C 1.763 177.626 176.000 -0.228 0.000 0.981 91 Q CA 1.111 56.817 55.803 -0.162 0.000 0.856 91 Q CB 0.079 28.733 28.738 -0.141 0.000 0.902 91 Q HN 0.026 nan 8.270 nan 0.000 0.425 92 R N -0.812 119.452 120.500 -0.392 0.000 2.276 92 R HA 0.040 4.379 4.340 -0.003 0.000 0.203 92 R C 1.210 177.395 176.300 -0.193 0.000 1.017 92 R CA 0.749 56.615 56.100 -0.389 0.000 1.010 92 R CB -0.766 29.135 30.300 -0.664 0.000 0.900 92 R HN 0.432 nan 8.270 nan 0.000 0.469 93 G N 0.694 109.410 108.800 -0.140 0.000 2.198 93 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.257 93 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.257 93 G C -0.107 174.771 174.900 -0.037 0.000 1.042 93 G CA 0.312 45.373 45.100 -0.065 0.000 0.791 93 G HN 0.152 nan 8.290 nan 0.000 0.502 94 V N 0.892 120.788 119.914 -0.029 0.000 2.432 94 V HA 0.551 4.669 4.120 -0.003 0.000 0.275 94 V C 1.506 177.672 176.094 0.121 0.000 1.043 94 V CA 0.703 63.014 62.300 0.018 0.000 0.925 94 V CB 1.322 33.168 31.823 0.037 0.000 0.985 94 V HN 0.710 nan 8.190 nan 0.000 0.466 95 T N -0.467 114.102 114.554 0.024 0.000 2.971 95 T HA 0.248 4.596 4.350 -0.003 0.000 0.252 95 T C 0.510 175.115 174.700 -0.159 0.000 1.022 95 T CA 0.434 62.563 62.100 0.048 0.000 0.980 95 T CB 0.293 69.157 68.868 -0.007 0.000 1.044 95 T HN 0.804 nan 8.240 nan 0.000 0.501 96 S N -0.200 115.195 115.700 -0.509 0.000 2.567 96 S HA 0.813 5.282 4.470 -0.003 0.000 0.270 96 S C -1.483 172.561 174.600 -0.928 0.000 1.152 96 S CA -0.484 57.077 58.200 -1.066 0.000 0.835 96 S CB 1.490 64.334 63.200 -0.593 0.000 1.115 96 S HN 1.211 nan 8.310 nan 0.000 0.459 97 A N 0.654 122.857 122.820 -1.028 0.000 2.597 97 A HA 0.689 5.007 4.320 -0.003 0.000 0.292 97 A C -1.879 175.419 177.584 -0.476 0.000 1.057 97 A CA -0.874 50.836 52.037 -0.545 0.000 0.674 97 A CB 0.377 19.189 19.000 -0.314 0.000 1.278 97 A HN 0.846 nan 8.150 nan 0.000 0.416 98 Y N 0.327 120.497 120.300 -0.217 0.000 2.379 98 Y HA 0.520 5.068 4.550 -0.003 0.000 0.337 98 Y C 0.454 176.277 175.900 -0.129 0.000 1.238 98 Y CA 0.369 58.388 58.100 -0.135 0.000 1.405 98 Y CB 0.689 39.100 38.460 -0.081 0.000 1.310 98 Y HN 0.489 nan 8.280 nan 0.000 0.569 99 L N 3.074 124.349 121.223 0.087 0.000 2.341 99 L HA 0.660 4.999 4.340 -0.003 0.000 0.278 99 L C -1.145 175.703 176.870 -0.036 0.000 1.005 99 L CA -1.034 53.795 54.840 -0.017 0.000 0.818 99 L CB 1.654 43.719 42.059 0.010 0.000 1.259 99 L HN 0.285 nan 8.230 nan 0.000 0.418 100 V N 2.178 121.935 119.914 -0.261 0.000 2.483 100 V HA 0.859 4.978 4.120 -0.003 0.000 0.297 100 V C -0.238 175.771 176.094 -0.142 0.000 1.027 100 V CA -0.347 61.800 62.300 -0.256 0.000 0.855 100 V CB 1.615 33.019 31.823 -0.698 0.000 0.995 100 V HN 0.906 nan 8.190 nan 0.000 0.424 101 A N 4.263 127.175 122.820 0.153 0.000 2.572 101 A HA 0.902 5.221 4.320 -0.003 0.000 0.295 101 A C -1.288 176.515 177.584 0.364 0.000 1.072 101 A CA -0.555 51.642 52.037 0.266 0.000 0.691 101 A CB 2.454 21.499 19.000 0.076 0.000 1.291 101 A HN 0.631 nan 8.150 nan 0.000 0.404 102 Q N 1.137 121.136 119.800 0.331 0.000 2.416 102 Q HA 0.484 4.823 4.340 -0.003 0.000 0.281 102 Q C -0.353 175.664 176.000 0.029 0.000 1.067 102 Q CA 0.356 56.247 55.803 0.146 0.000 0.809 102 Q CB 2.249 31.025 28.738 0.062 0.000 1.418 102 Q HN 1.074 nan 8.270 nan 0.000 0.411 103 D N 1.003 121.365 120.400 -0.063 0.000 3.528 103 D HA -0.295 4.344 4.640 -0.003 0.000 0.163 103 D C 0.192 176.368 176.300 -0.207 0.000 1.069 103 D CA 2.418 56.359 54.000 -0.098 0.000 1.082 103 D CB -1.114 39.687 40.800 0.001 0.000 0.538 103 D HN 0.712 nan 8.370 nan 0.000 0.579 104 W N 0.321 121.475 121.300 -0.243 0.000 2.387 104 W HA 0.081 4.739 4.660 -0.002 0.000 0.272 104 W C 2.479 178.874 176.519 -0.207 0.000 1.224 104 W CA 0.976 58.098 57.345 -0.372 0.000 1.210 104 W CB -0.590 28.248 29.460 -1.037 0.000 1.125 104 W HN 0.436 nan 8.180 nan 0.000 0.572 105 G N -0.199 108.612 108.800 0.019 0.000 2.450 105 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.220 105 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.220 105 G C 1.490 176.364 174.900 -0.042 0.000 1.130 105 G CA 1.816 46.938 45.100 0.036 0.000 0.760 105 G HN 0.331 nan 8.290 nan 0.000 0.557 106 T N -0.950 113.512 114.554 -0.154 0.000 2.857 106 T HA 0.237 4.586 4.350 -0.003 0.000 0.266 106 T C 2.586 176.801 174.700 -0.808 0.000 1.048 106 T CA 1.590 63.363 62.100 -0.545 0.000 1.139 106 T CB -0.356 68.248 68.868 -0.440 0.000 0.874 106 T HN 0.317 nan 8.240 nan 0.000 0.455 107 A N 1.844 124.490 122.820 -0.289 0.000 1.908 107 A HA 0.118 4.436 4.320 -0.003 0.000 0.218 107 A C 2.456 180.241 177.584 0.335 0.000 1.181 107 A CA 1.506 53.551 52.037 0.014 0.000 0.627 107 A CB -1.008 17.990 19.000 -0.004 0.000 0.818 107 A HN 0.546 nan 8.150 nan 0.000 0.445 108 L N -0.831 120.627 121.223 0.393 0.000 2.046 108 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 108 L C 3.126 180.117 176.870 0.201 0.000 1.077 108 L CA 1.144 56.205 54.840 0.369 0.000 0.747 108 L CB -0.573 41.628 42.059 0.237 0.000 0.896 108 L HN 0.445 nan 8.230 nan 0.000 0.432 109 A N 0.022 122.852 122.820 0.017 0.000 1.877 109 A HA -0.208 4.111 4.320 -0.003 0.000 0.216 109 A C 2.016 179.648 177.584 0.081 0.000 1.186 109 A CA 1.583 53.601 52.037 -0.030 0.000 0.620 109 A CB -0.766 18.130 19.000 -0.173 0.000 0.822 109 A HN 0.293 nan 8.150 nan 0.000 0.443 110 F N -0.548 119.429 119.950 0.044 0.000 2.134 110 F HA -0.112 4.413 4.527 -0.003 0.000 0.299 110 F C 2.270 178.141 175.800 0.118 0.000 1.097 110 F CA 1.406 59.403 58.000 -0.005 0.000 1.264 110 F CB -1.433 37.487 39.000 -0.134 0.000 1.001 110 F HN 0.483 nan 8.300 nan 0.000 0.479 111 H N -0.205 119.062 119.070 0.329 0.000 2.389 111 H HA -0.101 4.453 4.556 -0.003 0.000 0.299 111 H C 2.066 177.504 175.328 0.183 0.000 1.081 111 H CA 1.374 57.607 56.048 0.309 0.000 1.345 111 H CB -0.337 29.725 29.762 0.501 0.000 1.393 111 H HN 0.144 nan 8.280 nan 0.000 0.520 112 L N 0.278 121.575 121.223 0.124 0.000 2.027 112 L HA 0.007 4.345 4.340 -0.003 0.000 0.206 112 L C 2.423 179.270 176.870 -0.038 0.000 1.074 112 L CA 1.983 56.801 54.840 -0.037 0.000 0.745 112 L CB -1.295 40.734 42.059 -0.049 0.000 0.898 112 L HN 0.316 nan 8.230 nan 0.000 0.433 113 A N -0.323 122.525 122.820 0.047 0.000 1.908 113 A HA -0.143 4.175 4.320 -0.003 0.000 0.218 113 A C 2.456 180.091 177.584 0.086 0.000 1.181 113 A CA 1.990 54.074 52.037 0.078 0.000 0.627 113 A CB -1.228 17.866 19.000 0.156 0.000 0.818 113 A HN 0.607 nan 8.150 nan 0.000 0.445 114 A N -0.418 122.443 122.820 0.068 0.000 1.902 114 A HA -0.139 4.180 4.320 -0.003 0.000 0.217 114 A C 2.260 179.836 177.584 -0.014 0.000 1.181 114 A CA 1.537 53.597 52.037 0.039 0.000 0.623 114 A CB -0.381 18.656 19.000 0.061 0.000 0.818 114 A HN 0.555 nan 8.150 nan 0.000 0.443 115 R N -1.285 119.163 120.500 -0.087 0.000 2.161 115 R HA 0.118 4.456 4.340 -0.003 0.000 0.213 115 R C 0.246 176.508 176.300 -0.064 0.000 1.055 115 R CA 0.673 56.709 56.100 -0.107 0.000 0.996 115 R CB 0.105 30.284 30.300 -0.201 0.000 0.901 115 R HN 0.279 nan 8.270 nan 0.000 0.456 116 R N 0.622 121.094 120.500 -0.048 0.000 2.629 116 R HA 0.180 4.518 4.340 -0.003 0.000 0.277 116 R C -2.145 174.189 176.300 0.055 0.000 1.637 116 R CA -1.331 54.762 56.100 -0.011 0.000 1.663 116 R CB 1.365 31.625 30.300 -0.068 0.000 1.228 116 R HN 0.023 nan 8.270 nan 0.000 0.632 117 P HA -0.145 nan 4.420 nan 0.000 0.222 117 P C 0.151 177.505 177.300 0.090 0.000 1.147 117 P CA 1.137 64.294 63.100 0.094 0.000 0.790 117 P CB 0.423 32.169 31.700 0.076 0.000 0.780 118 D N -1.819 118.623 120.400 0.070 0.000 2.348 118 D HA 0.009 4.647 4.640 -0.003 0.000 0.211 118 D C 1.461 177.771 176.300 0.017 0.000 0.998 118 D CA 0.135 54.157 54.000 0.036 0.000 0.873 118 D CB -0.444 40.370 40.800 0.023 0.000 0.925 118 D HN 0.135 nan 8.370 nan 0.000 0.524 119 F N 1.460 121.351 119.950 -0.098 0.000 2.259 119 F HA -0.051 4.475 4.527 -0.003 0.000 0.298 119 F C 0.786 176.465 175.800 -0.202 0.000 1.088 119 F CA 0.593 58.516 58.000 -0.129 0.000 1.358 119 F CB 0.330 39.267 39.000 -0.106 0.000 1.040 119 F HN -0.348 nan 8.300 nan 0.000 0.505 120 V N 2.867 122.691 119.914 -0.151 0.000 2.408 120 V HA 0.133 4.252 4.120 -0.003 0.000 0.267 120 V C 0.993 176.796 176.094 -0.486 0.000 1.047 120 V CA -0.108 61.956 62.300 -0.393 0.000 0.937 120 V CB 1.038 32.461 31.823 -0.668 0.000 0.999 120 V HN 0.233 nan 8.190 nan 0.000 0.472 121 R N 3.086 123.219 120.500 -0.612 0.000 2.161 121 R HA 0.327 4.665 4.340 -0.003 0.000 0.213 121 R C 0.898 176.850 176.300 -0.579 0.000 1.055 121 R CA 0.755 56.392 56.100 -0.772 0.000 0.996 121 R CB 0.349 29.787 30.300 -1.438 0.000 0.901 121 R HN 0.857 nan 8.270 nan 0.000 0.456 122 G N 0.169 108.773 108.800 -0.327 0.000 2.355 122 G HA2 0.346 4.304 3.960 -0.003 0.000 0.296 122 G HA3 0.346 4.304 3.960 -0.003 0.000 0.296 122 G C -2.439 172.716 174.900 0.424 0.000 1.507 122 G CA -0.880 44.360 45.100 0.233 0.000 0.823 122 G HN -0.005 nan 8.290 nan 0.000 0.569 123 L N 1.011 122.627 121.223 0.655 0.000 2.372 123 L HA 0.890 5.228 4.340 -0.003 0.000 0.274 123 L C 0.097 177.221 176.870 0.423 0.000 0.988 123 L CA -0.574 54.537 54.840 0.452 0.000 0.833 123 L CB 1.498 43.746 42.059 0.314 0.000 1.236 123 L HN 1.285 nan 8.230 nan 0.000 0.410 124 A N 5.634 128.592 122.820 0.230 0.000 2.288 124 A HA 0.819 5.138 4.320 -0.003 0.000 0.320 124 A C -0.961 176.850 177.584 0.377 0.000 1.217 124 A CA -0.385 51.686 52.037 0.056 0.000 0.840 124 A CB 0.160 19.078 19.000 -0.138 0.000 1.179 124 A HN 0.805 nan 8.150 nan 0.000 0.504 125 F N 0.574 120.610 119.950 0.143 0.000 2.685 125 F HA 0.878 5.403 4.527 -0.003 0.000 0.315 125 F C -0.832 175.153 175.800 0.308 0.000 1.126 125 F CA -1.303 56.822 58.000 0.209 0.000 0.950 125 F CB 1.735 40.829 39.000 0.158 0.000 1.360 125 F HN 0.709 nan 8.300 nan 0.000 0.469 126 M N 0.234 120.026 119.600 0.320 0.000 2.605 126 M HA 0.415 4.893 4.480 -0.003 0.000 0.281 126 M C -1.358 175.040 176.300 0.164 0.000 1.166 126 M CA -0.663 54.750 55.300 0.187 0.000 0.875 126 M CB 2.230 34.919 32.600 0.148 0.000 1.732 126 M HN 0.782 nan 8.290 nan 0.000 0.504 127 E N 1.819 122.032 120.200 0.022 0.000 2.210 127 E HA -0.182 4.166 4.350 -0.003 0.000 0.201 127 E C -1.286 175.270 176.600 -0.073 0.000 1.339 127 E CA 1.206 57.531 56.400 -0.124 0.000 0.699 127 E CB -1.733 27.828 29.700 -0.231 0.000 1.126 127 E HN 0.604 nan 8.360 nan 0.000 0.355 128 F N -1.612 118.365 119.950 0.045 0.000 2.380 128 F HA 0.672 5.197 4.527 -0.002 0.000 0.319 128 F C 0.737 176.539 175.800 0.002 0.000 1.113 128 F CA -1.397 56.653 58.000 0.084 0.000 1.056 128 F CB 0.700 39.938 39.000 0.397 0.000 1.289 128 F HN -0.065 nan 8.300 nan 0.000 0.515 129 I N 2.288 122.987 120.570 0.215 0.000 2.353 129 I HA 0.434 4.603 4.170 -0.003 0.000 0.293 129 I C -0.196 176.116 176.117 0.325 0.000 0.992 129 I CA -0.773 60.515 61.300 -0.021 0.000 1.268 129 I CB 1.370 39.089 38.000 -0.469 0.000 1.387 129 I HN 0.785 nan 8.210 nan 0.000 0.478 130 R N 5.732 126.252 120.500 0.034 0.000 2.837 130 R HA 0.672 5.010 4.340 -0.003 0.000 0.271 130 R C -3.084 173.033 176.300 -0.304 0.000 0.993 130 R CA -2.139 53.853 56.100 -0.180 0.000 0.931 130 R CB 1.237 31.395 30.300 -0.237 0.000 1.206 130 R HN 0.125 nan 8.270 nan 0.000 0.474 131 P HA 0.044 nan 4.420 nan 0.000 0.264 131 P C -0.950 176.137 177.300 -0.355 0.000 1.193 131 P CA 0.350 63.069 63.100 -0.635 0.000 0.763 131 P CB 0.488 31.660 31.700 -0.879 0.000 0.810 132 M N 6.291 125.769 119.600 -0.204 0.000 2.018 132 M HA 0.272 4.751 4.480 -0.003 0.000 0.311 132 M C -1.803 174.526 176.300 0.048 0.000 0.928 132 M CA -1.914 53.325 55.300 -0.102 0.000 0.911 132 M CB 2.250 34.755 32.600 -0.159 0.000 1.447 132 M HN 0.169 nan 8.290 nan 0.000 0.407 133 P HA -0.106 nan 4.420 nan 0.000 0.218 133 P C 0.325 177.618 177.300 -0.012 0.000 1.148 133 P CA 1.278 64.425 63.100 0.079 0.000 0.822 133 P CB 0.072 31.798 31.700 0.042 0.000 0.784 134 T N -6.989 107.541 114.554 -0.040 0.000 2.887 134 T HA 0.280 4.629 4.350 -0.003 0.000 0.292 134 T C 0.041 174.722 174.700 -0.031 0.000 1.087 134 T CA -0.812 61.279 62.100 -0.014 0.000 1.009 134 T CB 0.368 69.258 68.868 0.036 0.000 1.203 134 T HN -0.087 nan 8.240 nan 0.000 0.518 135 W N 0.605 121.925 121.300 0.033 0.000 2.374 135 W HA 0.002 4.660 4.660 -0.002 0.000 0.288 135 W C 2.415 178.989 176.519 0.092 0.000 1.218 135 W CA 0.758 58.138 57.345 0.059 0.000 1.245 135 W CB -0.271 29.209 29.460 0.033 0.000 1.126 135 W HN 0.673 nan 8.180 nan 0.000 0.545 136 Q N 0.033 119.987 119.800 0.257 0.000 2.248 136 Q HA -0.198 4.141 4.340 -0.003 0.000 0.208 136 Q C 1.357 177.425 176.000 0.113 0.000 0.984 136 Q CA 1.706 57.613 55.803 0.174 0.000 0.875 136 Q CB -0.798 28.006 28.738 0.110 0.000 0.910 136 Q HN 0.347 nan 8.270 nan 0.000 0.433 137 D N -0.879 119.530 120.400 0.015 0.000 2.317 137 D HA -0.069 4.569 4.640 -0.003 0.000 0.211 137 D C -0.208 176.065 176.300 -0.045 0.000 0.966 137 D CA 0.190 54.132 54.000 -0.096 0.000 0.876 137 D CB -0.046 40.650 40.800 -0.173 0.000 0.927 137 D HN 0.178 nan 8.370 nan 0.000 0.519 138 F N 2.052 121.937 119.950 -0.110 0.000 2.444 138 F HA 0.096 4.622 4.527 -0.003 0.000 0.360 138 F C 1.173 176.985 175.800 0.021 0.000 1.106 138 F CA -0.114 57.812 58.000 -0.124 0.000 1.170 138 F CB -0.042 38.876 39.000 -0.136 0.000 1.113 138 F HN 0.104 nan 8.300 nan 0.000 0.521 139 H N 3.925 122.581 119.070 -0.690 0.000 3.022 139 H HA -0.261 4.294 4.556 -0.002 0.000 0.258 139 H C 0.154 175.330 175.328 -0.252 0.000 1.212 139 H CA 0.831 56.556 56.048 -0.538 0.000 1.126 139 H CB -1.645 27.790 29.762 -0.546 0.000 1.267 139 H HN 0.824 nan 8.280 nan 0.000 0.345 140 H N 0.898 119.828 119.070 -0.234 0.000 3.034 140 H HA 0.227 4.782 4.556 -0.003 0.000 0.324 140 H C 0.018 175.245 175.328 -0.169 0.000 1.015 140 H CA 1.844 57.788 56.048 -0.173 0.000 1.429 140 H CB 0.755 30.375 29.762 -0.237 0.000 1.429 140 H HN 0.358 nan 8.280 nan 0.000 0.585 141 T N 4.089 118.249 114.554 -0.656 0.000 2.982 141 T HA 0.103 4.451 4.350 -0.003 0.000 0.321 141 T C 0.353 174.774 174.700 -0.466 0.000 1.229 141 T CA -0.774 61.032 62.100 -0.490 0.000 1.044 141 T CB 1.388 70.119 68.868 -0.228 0.000 1.184 141 T HN 0.748 nan 8.240 nan 0.000 0.477 142 E N 1.851 121.867 120.200 -0.306 0.000 2.442 142 E HA 0.119 4.467 4.350 -0.003 0.000 0.195 142 E C 0.609 177.148 176.600 -0.102 0.000 1.030 142 E CA 0.259 56.556 56.400 -0.172 0.000 0.869 142 E CB 0.326 29.975 29.700 -0.086 0.000 0.857 142 E HN 0.423 nan 8.360 nan 0.000 0.505 143 V N 2.411 122.263 119.914 -0.103 0.000 2.446 143 V HA 0.013 4.132 4.120 -0.003 0.000 0.276 143 V C 1.554 177.610 176.094 -0.063 0.000 1.030 143 V CA 0.404 62.663 62.300 -0.068 0.000 1.033 143 V CB 0.849 32.635 31.823 -0.061 0.000 0.993 143 V HN 0.150 nan 8.190 nan 0.000 0.477 144 A N 4.681 127.471 122.820 -0.049 0.000 1.883 144 A HA -0.164 4.155 4.320 -0.003 0.000 0.217 144 A C 1.891 179.442 177.584 -0.056 0.000 1.186 144 A CA 1.772 53.782 52.037 -0.046 0.000 0.624 144 A CB -0.359 18.620 19.000 -0.035 0.000 0.822 144 A HN 0.866 nan 8.150 nan 0.000 0.444 145 E N 0.446 120.610 120.200 -0.060 0.000 2.409 145 E HA -0.074 4.274 4.350 -0.003 0.000 0.198 145 E C 1.162 177.691 176.600 -0.118 0.000 1.024 145 E CA 0.959 57.311 56.400 -0.081 0.000 0.861 145 E CB -0.016 29.642 29.700 -0.069 0.000 0.788 145 E HN 0.566 nan 8.360 nan 0.000 0.521 146 E N 0.156 120.301 120.200 -0.090 0.000 2.481 146 E HA 0.042 4.390 4.350 -0.003 0.000 0.198 146 E C 1.293 177.861 176.600 -0.053 0.000 1.027 146 E CA 0.070 56.421 56.400 -0.082 0.000 0.900 146 E CB 0.267 29.953 29.700 -0.023 0.000 0.993 146 E HN 0.274 nan 8.360 nan 0.000 0.482 147 Q N 1.046 120.808 119.800 -0.063 0.000 2.170 147 Q HA -0.152 4.186 4.340 -0.003 0.000 0.203 147 Q C 1.470 177.444 176.000 -0.044 0.000 0.976 147 Q CA 1.487 57.266 55.803 -0.040 0.000 0.858 147 Q CB -0.197 28.519 28.738 -0.037 0.000 0.907 147 Q HN 0.432 nan 8.270 nan 0.000 0.433 148 D N -0.307 120.044 120.400 -0.082 0.000 2.084 148 D HA -0.210 4.429 4.640 -0.003 0.000 0.194 148 D C 1.644 177.937 176.300 -0.011 0.000 0.990 148 D CA 1.605 55.564 54.000 -0.070 0.000 0.826 148 D CB -0.985 39.753 40.800 -0.104 0.000 0.971 148 D HN 0.476 nan 8.370 nan 0.000 0.453 149 H N 0.543 119.571 119.070 -0.070 0.000 2.353 149 H HA 0.039 4.594 4.556 -0.003 0.000 0.300 149 H C 2.303 177.438 175.328 -0.321 0.000 1.090 149 H CA 0.956 56.928 56.048 -0.126 0.000 1.327 149 H CB 0.049 29.787 29.762 -0.041 0.000 1.383 149 H HN 0.278 nan 8.280 nan 0.000 0.508 150 A N 1.415 124.156 122.820 -0.132 0.000 1.873 150 A HA -0.225 4.093 4.320 -0.003 0.000 0.218 150 A C 2.201 179.669 177.584 -0.194 0.000 1.193 150 A CA 1.788 53.660 52.037 -0.275 0.000 0.629 150 A CB -0.308 18.750 19.000 0.097 0.000 0.826 150 A HN 0.359 nan 8.150 nan 0.000 0.447 151 E N -0.285 119.872 120.200 -0.071 0.000 2.085 151 E HA -0.173 4.175 4.350 -0.003 0.000 0.194 151 E C 2.381 178.946 176.600 -0.059 0.000 0.994 151 E CA 1.245 57.623 56.400 -0.038 0.000 0.801 151 E CB -0.551 29.132 29.700 -0.028 0.000 0.743 151 E HN 0.589 nan 8.360 nan 0.000 0.453 152 A N 1.479 124.255 122.820 -0.073 0.000 1.902 152 A HA -0.114 4.204 4.320 -0.003 0.000 0.217 152 A C 2.419 179.955 177.584 -0.080 0.000 1.181 152 A CA 2.079 54.072 52.037 -0.074 0.000 0.623 152 A CB -0.517 18.456 19.000 -0.046 0.000 0.818 152 A HN 0.278 nan 8.150 nan 0.000 0.443 153 A N -0.315 122.432 122.820 -0.121 0.000 1.898 153 A HA -0.122 4.196 4.320 -0.003 0.000 0.216 153 A C 2.228 179.985 177.584 0.289 0.000 1.181 153 A CA 1.417 53.462 52.037 0.014 0.000 0.620 153 A CB -0.444 18.363 19.000 -0.323 0.000 0.819 153 A HN 0.544 nan 8.150 nan 0.000 0.442 154 R N -0.394 120.239 120.500 0.221 0.000 2.083 154 R HA -0.127 4.211 4.340 -0.003 0.000 0.237 154 R C 2.507 178.742 176.300 -0.108 0.000 1.137 154 R CA 1.310 57.568 56.100 0.264 0.000 0.951 154 R CB -0.535 29.901 30.300 0.225 0.000 0.851 154 R HN 0.514 nan 8.270 nan 0.000 0.434 155 A N 0.600 123.342 122.820 -0.130 0.000 1.883 155 A HA -0.174 4.145 4.320 -0.003 0.000 0.217 155 A C 2.318 179.743 177.584 -0.266 0.000 1.186 155 A CA 1.850 53.758 52.037 -0.215 0.000 0.624 155 A CB -0.876 18.030 19.000 -0.157 0.000 0.822 155 A HN 0.248 nan 8.150 nan 0.000 0.444 156 V N -1.491 118.267 119.914 -0.259 0.000 2.358 156 V HA -0.164 3.955 4.120 -0.003 0.000 0.246 156 V C 2.207 177.782 176.094 -0.865 0.000 1.047 156 V CA 2.205 64.168 62.300 -0.562 0.000 1.035 156 V CB -0.629 30.819 31.823 -0.625 0.000 0.658 156 V HN 0.499 nan 8.190 nan 0.000 0.452 157 F N 0.652 120.284 119.950 -0.529 0.000 2.259 157 F HA 0.041 4.566 4.527 -0.002 0.000 0.298 157 F C 2.579 178.307 175.800 -0.120 0.000 1.088 157 F CA 1.539 59.372 58.000 -0.278 0.000 1.358 157 F CB -0.436 38.537 39.000 -0.044 0.000 1.040 157 F HN 0.059 nan 8.300 nan 0.000 0.505 158 R N 0.313 120.647 120.500 -0.276 0.000 2.105 158 R HA -0.176 4.163 4.340 -0.003 0.000 0.239 158 R C 2.048 178.260 176.300 -0.147 0.000 1.135 158 R CA 1.550 57.401 56.100 -0.414 0.000 0.967 158 R CB -0.287 29.558 30.300 -0.760 0.000 0.861 158 R HN 0.257 nan 8.270 nan 0.000 0.442 159 K N -0.520 119.766 120.400 -0.190 0.000 2.103 159 K HA -0.048 4.270 4.320 -0.003 0.000 0.204 159 K C 1.798 178.443 176.600 0.075 0.000 1.052 159 K CA 0.908 57.141 56.287 -0.090 0.000 0.945 159 K CB -0.050 32.364 32.500 -0.143 0.000 0.722 159 K HN 0.016 nan 8.250 nan 0.000 0.443 160 F N 1.505 121.419 119.950 -0.060 0.000 2.202 160 F HA -0.139 4.387 4.527 -0.003 0.000 0.301 160 F C 1.829 177.657 175.800 0.048 0.000 1.082 160 F CA 1.262 59.240 58.000 -0.037 0.000 1.313 160 F CB -0.425 38.513 39.000 -0.104 0.000 1.024 160 F HN -0.058 nan 8.300 nan 0.000 0.495 161 R N -1.024 119.651 120.500 0.290 0.000 2.310 161 R HA 0.081 4.420 4.340 -0.003 0.000 0.202 161 R C 0.228 176.624 176.300 0.161 0.000 0.933 161 R CA 0.192 56.440 56.100 0.246 0.000 1.054 161 R CB -0.180 30.309 30.300 0.315 0.000 0.985 161 R HN 0.009 nan 8.270 nan 0.000 0.489 162 T N 2.913 117.538 114.554 0.117 0.000 2.817 162 T HA 0.228 4.576 4.350 -0.003 0.000 0.293 162 T C -2.427 172.314 174.700 0.068 0.000 0.964 162 T CA -1.603 60.540 62.100 0.071 0.000 1.085 162 T CB 1.579 70.466 68.868 0.032 0.000 0.921 162 T HN -0.122 nan 8.240 nan 0.000 0.502 163 P HA 0.221 nan 4.420 nan 0.000 0.266 163 P C 1.191 178.513 177.300 0.035 0.000 1.195 163 P CA 0.723 63.851 63.100 0.047 0.000 0.768 163 P CB 0.391 32.115 31.700 0.041 0.000 0.838 164 G N 2.390 111.209 108.800 0.031 0.000 3.444 164 G HA2 -0.372 3.586 3.960 -0.003 0.000 0.222 164 G HA3 -0.372 3.586 3.960 -0.003 0.000 0.222 164 G C 1.259 176.174 174.900 0.026 0.000 1.358 164 G CA 0.512 45.626 45.100 0.023 0.000 0.880 164 G HN 0.536 nan 8.290 nan 0.000 0.555 165 E N 0.777 120.996 120.200 0.031 0.000 2.051 165 E HA 0.010 4.358 4.350 -0.003 0.000 0.192 165 E C 2.765 179.407 176.600 0.069 0.000 0.991 165 E CA 1.038 57.461 56.400 0.038 0.000 0.799 165 E CB -0.545 29.172 29.700 0.028 0.000 0.748 165 E HN 0.623 nan 8.360 nan 0.000 0.449 166 G N 1.395 110.250 108.800 0.091 0.000 2.469 166 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.219 166 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.219 166 G C 1.342 176.262 174.900 0.033 0.000 1.150 166 G CA 1.023 46.191 45.100 0.113 0.000 0.763 166 G HN 0.157 nan 8.290 nan 0.000 0.561 167 E N 0.557 120.768 120.200 0.018 0.000 2.077 167 E HA 0.085 4.433 4.350 -0.003 0.000 0.193 167 E C 2.796 179.390 176.600 -0.010 0.000 0.989 167 E CA 1.138 57.533 56.400 -0.009 0.000 0.800 167 E CB -0.367 29.332 29.700 -0.002 0.000 0.746 167 E HN 0.385 nan 8.360 nan 0.000 0.452 168 A N 0.057 122.883 122.820 0.009 0.000 1.929 168 A HA -0.124 4.194 4.320 -0.003 0.000 0.216 168 A C 2.110 179.704 177.584 0.015 0.000 1.176 168 A CA 1.311 53.353 52.037 0.009 0.000 0.628 168 A CB -0.347 18.662 19.000 0.014 0.000 0.816 168 A HN 0.166 nan 8.150 nan 0.000 0.444 169 M N -1.155 118.470 119.600 0.043 0.000 2.156 169 M HA 0.054 4.533 4.480 -0.003 0.000 0.264 169 M C 1.901 178.208 176.300 0.011 0.000 1.067 169 M CA 1.454 56.801 55.300 0.078 0.000 1.131 169 M CB -0.208 32.531 32.600 0.232 0.000 1.368 169 M HN 0.371 nan 8.290 nan 0.000 0.416 170 I N -0.794 119.732 120.570 -0.073 0.000 2.947 170 I HA -0.100 4.069 4.170 -0.003 0.000 0.263 170 I C 2.012 178.051 176.117 -0.131 0.000 1.130 170 I CA 0.420 61.620 61.300 -0.166 0.000 1.448 170 I CB -0.003 37.804 38.000 -0.323 0.000 1.222 170 I HN 0.173 nan 8.210 nan 0.000 0.453 171 L N 0.410 121.570 121.223 -0.105 0.000 2.072 171 L HA -0.119 4.220 4.340 -0.003 0.000 0.205 171 L C 2.289 179.126 176.870 -0.055 0.000 1.079 171 L CA 1.550 56.337 54.840 -0.089 0.000 0.752 171 L CB -0.521 41.497 42.059 -0.069 0.000 0.906 171 L HN 0.256 nan 8.230 nan 0.000 0.436 172 E N 0.248 120.426 120.200 -0.036 0.000 2.057 172 E HA -0.015 4.333 4.350 -0.003 0.000 0.190 172 E C 2.129 178.721 176.600 -0.014 0.000 0.969 172 E CA 0.911 57.299 56.400 -0.020 0.000 0.812 172 E CB -0.058 29.636 29.700 -0.011 0.000 0.777 172 E HN 0.389 nan 8.360 nan 0.000 0.455 173 A N 1.075 123.889 122.820 -0.010 0.000 2.178 173 A HA -0.004 4.314 4.320 -0.003 0.000 0.211 173 A C 0.818 178.401 177.584 -0.001 0.000 1.157 173 A CA 0.274 52.312 52.037 0.000 0.000 0.780 173 A CB -0.115 18.893 19.000 0.013 0.000 0.828 173 A HN 0.284 nan 8.150 nan 0.000 0.476 174 N N -2.125 116.563 118.700 -0.021 0.000 2.735 174 N HA -0.241 4.497 4.740 -0.003 0.000 0.248 174 N C 0.760 176.273 175.510 0.006 0.000 1.083 174 N CA 1.164 54.199 53.050 -0.026 0.000 0.703 174 N CB -1.499 36.985 38.487 -0.005 0.000 1.005 174 N HN 0.573 nan 8.380 nan 0.000 0.550 175 A N -0.808 122.023 122.820 0.017 0.000 1.972 175 A HA -0.064 4.254 4.320 -0.003 0.000 0.219 175 A C 1.990 179.625 177.584 0.084 0.000 1.169 175 A CA 1.484 53.559 52.037 0.064 0.000 0.635 175 A CB -0.638 18.452 19.000 0.150 0.000 0.810 175 A HN 0.494 nan 8.150 nan 0.000 0.446 176 F N -0.301 119.596 119.950 -0.089 0.000 2.163 176 F HA -0.110 4.416 4.527 -0.003 0.000 0.297 176 F C 2.301 178.088 175.800 -0.023 0.000 1.094 176 F CA 1.423 59.388 58.000 -0.057 0.000 1.290 176 F CB 0.194 39.069 39.000 -0.209 0.000 1.017 176 F HN 0.061 nan 8.300 nan 0.000 0.483 177 V N -0.253 119.771 119.914 0.183 0.000 2.379 177 V HA -0.207 3.912 4.120 -0.003 0.000 0.245 177 V C 2.001 178.132 176.094 0.063 0.000 1.044 177 V CA 1.742 64.107 62.300 0.108 0.000 1.036 177 V CB -0.458 31.423 31.823 0.098 0.000 0.664 177 V HN 0.259 nan 8.190 nan 0.000 0.453 178 E N -0.294 119.939 120.200 0.055 0.000 2.299 178 E HA 0.006 4.355 4.350 -0.003 0.000 0.193 178 E C 2.148 178.760 176.600 0.020 0.000 0.998 178 E CA 0.633 57.052 56.400 0.033 0.000 0.851 178 E CB 0.244 29.961 29.700 0.028 0.000 0.795 178 E HN 0.592 nan 8.360 nan 0.000 0.492 179 R N -0.584 119.932 120.500 0.026 0.000 2.493 179 R HA 0.158 4.497 4.340 -0.003 0.000 0.177 179 R C 2.372 178.677 176.300 0.009 0.000 0.861 179 R CA 0.288 56.393 56.100 0.008 0.000 1.083 179 R CB -0.074 30.227 30.300 0.002 0.000 1.328 179 R HN -0.106 nan 8.270 nan 0.000 0.615 180 V N 2.651 122.571 119.914 0.010 0.000 2.295 180 V HA -0.231 3.887 4.120 -0.003 0.000 0.246 180 V C 2.317 178.511 176.094 0.167 0.000 1.049 180 V CA 1.760 64.079 62.300 0.031 0.000 1.024 180 V CB -0.501 31.180 31.823 -0.237 0.000 0.648 180 V HN 0.187 nan 8.190 nan 0.000 0.447 181 L N 1.567 122.851 121.223 0.101 0.000 1.970 181 L HA -0.057 4.281 4.340 -0.003 0.000 0.212 181 L C -0.139 176.632 176.870 -0.164 0.000 1.071 181 L CA 2.573 57.302 54.840 -0.186 0.000 0.751 181 L CB -1.951 39.892 42.059 -0.359 0.000 0.889 181 L HN 0.263 nan 8.230 nan 0.000 0.432 182 P HA -0.052 nan 4.420 nan 0.000 0.220 182 P C 1.592 178.891 177.300 -0.001 0.000 1.148 182 P CA 1.686 64.751 63.100 -0.058 0.000 0.803 182 P CB -0.488 31.190 31.700 -0.037 0.000 0.782 183 G N -0.281 108.530 108.800 0.018 0.000 2.498 183 G HA2 -0.132 3.826 3.960 -0.003 0.000 0.219 183 G HA3 -0.132 3.826 3.960 -0.003 0.000 0.219 183 G C 1.394 176.331 174.900 0.062 0.000 1.119 183 G CA 0.767 45.873 45.100 0.009 0.000 0.766 183 G HN 0.433 nan 8.290 nan 0.000 0.552 184 G N -0.326 108.593 108.800 0.199 0.000 3.393 184 G HA2 0.459 4.418 3.960 -0.003 0.000 0.255 184 G HA3 0.459 4.418 3.960 -0.003 0.000 0.255 184 G C 0.049 175.120 174.900 0.284 0.000 1.097 184 G CA -0.387 44.909 45.100 0.327 0.000 0.780 184 G HN 0.335 nan 8.290 nan 0.000 0.540 185 I N 0.475 121.131 120.570 0.143 0.000 2.436 185 I HA 0.199 4.368 4.170 -0.003 0.000 0.289 185 I C 1.213 177.346 176.117 0.027 0.000 1.010 185 I CA -0.836 60.506 61.300 0.070 0.000 1.098 185 I CB 2.423 40.431 38.000 0.015 0.000 1.266 185 I HN -0.192 nan 8.210 nan 0.000 0.434 186 V N 4.957 124.876 119.914 0.009 0.000 2.270 186 V HA -0.149 3.970 4.120 -0.003 0.000 0.245 186 V C 1.467 177.555 176.094 -0.010 0.000 1.043 186 V CA 1.426 63.727 62.300 0.001 0.000 1.014 186 V CB -0.705 31.115 31.823 -0.006 0.000 0.645 186 V HN 0.831 nan 8.190 nan 0.000 0.447 187 R N 1.775 122.257 120.500 -0.030 0.000 2.707 187 R HA 0.204 4.542 4.340 -0.003 0.000 0.270 187 R C 0.098 176.390 176.300 -0.013 0.000 1.083 187 R CA -0.504 55.582 56.100 -0.024 0.000 1.182 187 R CB 0.523 30.801 30.300 -0.037 0.000 1.084 187 R HN 0.202 nan 8.270 nan 0.000 0.528 188 K N 2.509 122.905 120.400 -0.006 0.000 2.262 188 K HA 0.192 4.511 4.320 -0.003 0.000 0.282 188 K C -0.340 176.263 176.600 0.005 0.000 1.066 188 K CA -0.469 55.818 56.287 -0.000 0.000 0.901 188 K CB 0.638 33.140 32.500 0.003 0.000 1.089 188 K HN 0.493 nan 8.250 nan 0.000 0.476 189 L N 3.374 124.605 121.223 0.013 0.000 2.485 189 L HA 0.068 4.406 4.340 -0.003 0.000 0.275 189 L C 1.240 178.130 176.870 0.033 0.000 1.207 189 L CA -0.149 54.710 54.840 0.033 0.000 0.855 189 L CB 0.240 42.340 42.059 0.070 0.000 1.114 189 L HN 0.806 nan 8.230 nan 0.000 0.485 190 G N 1.233 110.052 108.800 0.032 0.000 2.554 190 G HA2 -0.036 3.923 3.960 -0.003 0.000 0.238 190 G HA3 -0.036 3.923 3.960 -0.003 0.000 0.238 190 G C 0.535 175.456 174.900 0.036 0.000 1.259 190 G CA -0.466 44.650 45.100 0.027 0.000 0.843 190 G HN 0.783 nan 8.290 nan 0.000 0.582 191 D N 0.162 120.577 120.400 0.025 0.000 2.133 191 D HA -0.166 4.473 4.640 -0.003 0.000 0.195 191 D C 2.479 178.793 176.300 0.024 0.000 0.997 191 D CA 1.571 55.585 54.000 0.024 0.000 0.840 191 D CB 0.027 40.834 40.800 0.013 0.000 0.947 191 D HN 0.761 nan 8.370 nan 0.000 0.452 192 E N 1.197 121.408 120.200 0.018 0.000 2.204 192 E HA -0.208 4.141 4.350 -0.003 0.000 0.195 192 E C 1.348 177.966 176.600 0.030 0.000 0.990 192 E CA 1.024 57.431 56.400 0.011 0.000 0.821 192 E CB -0.331 29.374 29.700 0.008 0.000 0.750 192 E HN 0.417 nan 8.360 nan 0.000 0.477 193 E N -0.203 120.039 120.200 0.070 0.000 2.250 193 E HA -0.023 4.325 4.350 -0.003 0.000 0.192 193 E C 1.919 178.655 176.600 0.227 0.000 0.986 193 E CA 0.705 57.195 56.400 0.149 0.000 0.849 193 E CB -0.087 29.682 29.700 0.116 0.000 0.797 193 E HN 0.151 nan 8.360 nan 0.000 0.482 194 M N 1.196 120.897 119.600 0.170 0.000 2.236 194 M HA 0.090 4.569 4.480 -0.003 0.000 0.266 194 M C 2.088 178.470 176.300 0.137 0.000 1.070 194 M CA 1.212 56.651 55.300 0.232 0.000 1.137 194 M CB -0.228 32.451 32.600 0.133 0.000 1.378 194 M HN 0.046 nan 8.290 nan 0.000 0.426 195 A N 0.921 123.756 122.820 0.024 0.000 1.903 195 A HA -0.130 4.188 4.320 -0.003 0.000 0.219 195 A C -0.363 177.142 177.584 -0.132 0.000 1.191 195 A CA 2.022 54.036 52.037 -0.038 0.000 0.638 195 A CB -2.371 16.598 19.000 -0.052 0.000 0.823 195 A HN 0.493 nan 8.150 nan 0.000 0.451 196 P HA -0.074 nan 4.420 nan 0.000 0.230 196 P C 0.485 177.492 177.300 -0.489 0.000 1.158 196 P CA 0.747 63.512 63.100 -0.559 0.000 0.769 196 P CB -0.132 30.905 31.700 -1.106 0.000 0.807 197 Y N -0.634 119.564 120.300 -0.169 0.000 2.365 197 Y HA 0.041 4.589 4.550 -0.003 0.000 0.293 197 Y C 2.447 178.371 175.900 0.040 0.000 1.119 197 Y CA 0.884 58.974 58.100 -0.016 0.000 1.203 197 Y CB -0.377 38.108 38.460 0.041 0.000 1.026 197 Y HN -0.141 nan 8.280 nan 0.000 0.549 198 R N -0.560 120.030 120.500 0.150 0.000 2.100 198 R HA -0.079 4.260 4.340 -0.003 0.000 0.220 198 R C 2.259 178.576 176.300 0.029 0.000 1.091 198 R CA 1.647 57.820 56.100 0.122 0.000 0.986 198 R CB -0.532 29.812 30.300 0.074 0.000 0.888 198 R HN 0.434 nan 8.270 nan 0.000 0.444 199 T N -0.912 113.598 114.554 -0.074 0.000 2.833 199 T HA -0.013 4.335 4.350 -0.003 0.000 0.269 199 T C -1.084 173.484 174.700 -0.221 0.000 1.054 199 T CA 0.437 62.461 62.100 -0.126 0.000 1.135 199 T CB -1.046 67.738 68.868 -0.140 0.000 0.869 199 T HN 0.125 nan 8.240 nan 0.000 0.466 200 P HA 0.109 nan 4.420 nan 0.000 0.230 200 P C -0.188 176.624 177.300 -0.814 0.000 1.158 200 P CA 0.575 63.250 63.100 -0.708 0.000 0.769 200 P CB -0.240 30.803 31.700 -1.095 0.000 0.807 201 F N -0.395 119.504 119.950 -0.084 0.000 2.530 201 F HA 0.315 4.840 4.527 -0.003 0.000 0.318 201 F C -1.508 174.250 175.800 -0.071 0.000 1.356 201 F CA -2.461 55.480 58.000 -0.098 0.000 1.135 201 F CB 0.522 39.461 39.000 -0.101 0.000 1.315 201 F HN -0.051 nan 8.300 nan 0.000 0.549 202 P HA -0.014 nan 4.420 nan 0.000 0.229 202 P C 0.371 177.686 177.300 0.025 0.000 1.160 202 P CA 0.944 64.057 63.100 0.022 0.000 0.777 202 P CB 0.423 32.114 31.700 -0.015 0.000 0.814 203 T N -5.779 108.793 114.554 0.030 0.000 2.906 203 T HA 0.456 4.804 4.350 -0.003 0.000 0.295 203 T C -2.525 172.176 174.700 0.002 0.000 1.061 203 T CA -2.236 59.870 62.100 0.010 0.000 1.000 203 T CB 2.175 71.043 68.868 -0.001 0.000 1.103 203 T HN -0.374 nan 8.240 nan 0.000 0.486 204 P HA -0.135 nan 4.420 nan 0.000 0.216 204 P C 1.356 178.632 177.300 -0.041 0.000 1.153 204 P CA 1.232 64.313 63.100 -0.031 0.000 0.858 204 P CB 0.164 31.849 31.700 -0.025 0.000 0.789 205 E N -0.109 120.074 120.200 -0.027 0.000 2.110 205 E HA -0.172 4.177 4.350 -0.003 0.000 0.193 205 E C 1.859 178.432 176.600 -0.045 0.000 0.988 205 E CA 1.628 58.010 56.400 -0.030 0.000 0.804 205 E CB -0.295 29.396 29.700 -0.014 0.000 0.745 205 E HN 0.246 nan 8.360 nan 0.000 0.458 206 S N -0.077 115.609 115.700 -0.022 0.000 2.453 206 S HA -0.063 4.405 4.470 -0.003 0.000 0.231 206 S C 1.724 176.329 174.600 0.008 0.000 1.005 206 S CA 0.444 58.646 58.200 0.003 0.000 0.949 206 S CB -0.145 63.088 63.200 0.055 0.000 0.774 206 S HN 0.217 nan 8.310 nan 0.000 0.510 207 R N 0.816 121.259 120.500 -0.096 0.000 2.313 207 R HA 0.273 4.611 4.340 -0.003 0.000 0.199 207 R C 2.331 178.421 176.300 -0.350 0.000 0.958 207 R CA 0.156 56.064 56.100 -0.319 0.000 1.047 207 R CB -0.222 29.911 30.300 -0.279 0.000 0.955 207 R HN 0.461 nan 8.270 nan 0.000 0.481 208 R N 1.699 122.040 120.500 -0.265 0.000 2.096 208 R HA -0.124 4.215 4.340 -0.003 0.000 0.240 208 R C -0.901 175.194 176.300 -0.341 0.000 1.139 208 R CA 1.663 57.623 56.100 -0.233 0.000 0.952 208 R CB -0.879 29.352 30.300 -0.115 0.000 0.854 208 R HN 0.103 nan 8.270 nan 0.000 0.436 209 P HA -0.091 nan 4.420 nan 0.000 0.218 209 P C 1.364 178.458 177.300 -0.344 0.000 1.148 209 P CA 0.963 63.674 63.100 -0.649 0.000 0.822 209 P CB 0.008 31.028 31.700 -1.133 0.000 0.784 210 V N -0.601 119.038 119.914 -0.459 0.000 2.515 210 V HA -0.170 3.949 4.120 -0.003 0.000 0.250 210 V C 2.295 178.229 176.094 -0.267 0.000 1.058 210 V CA 1.357 63.433 62.300 -0.374 0.000 1.064 210 V CB -1.090 30.315 31.823 -0.697 0.000 0.675 210 V HN 0.069 nan 8.190 nan 0.000 0.461 211 L N 0.812 121.891 121.223 -0.239 0.000 2.179 211 L HA 0.177 4.515 4.340 -0.003 0.000 0.208 211 L C 2.395 179.238 176.870 -0.044 0.000 1.096 211 L CA 1.950 56.699 54.840 -0.151 0.000 0.779 211 L CB -0.814 41.161 42.059 -0.139 0.000 0.922 211 L HN 0.164 nan 8.230 nan 0.000 0.443 212 A N -0.634 122.142 122.820 -0.073 0.000 1.902 212 A HA -0.203 4.115 4.320 -0.003 0.000 0.217 212 A C 2.097 179.682 177.584 0.002 0.000 1.181 212 A CA 1.839 53.849 52.037 -0.046 0.000 0.623 212 A CB -1.007 17.938 19.000 -0.092 0.000 0.818 212 A HN 0.427 nan 8.150 nan 0.000 0.443 213 F N 0.607 120.519 119.950 -0.062 0.000 2.075 213 F HA -0.060 4.465 4.527 -0.003 0.000 0.297 213 F C -0.147 175.780 175.800 0.212 0.000 1.113 213 F CA 1.490 59.376 58.000 -0.189 0.000 1.218 213 F CB -1.367 37.448 39.000 -0.308 0.000 0.984 213 F HN 0.228 nan 8.300 nan 0.000 0.472 214 P HA -0.161 nan 4.420 nan 0.000 0.220 214 P C 1.234 178.834 177.300 0.499 0.000 1.148 214 P CA 1.533 65.056 63.100 0.705 0.000 0.803 214 P CB -0.213 31.934 31.700 0.746 0.000 0.782 215 R N -0.193 120.512 120.500 0.341 0.000 2.280 215 R HA -0.016 4.322 4.340 -0.003 0.000 0.207 215 R C 1.851 178.295 176.300 0.239 0.000 1.043 215 R CA 0.636 56.889 56.100 0.255 0.000 1.006 215 R CB -0.184 30.220 30.300 0.173 0.000 0.885 215 R HN 0.237 nan 8.270 nan 0.000 0.467 216 E N 0.493 120.864 120.200 0.286 0.000 2.447 216 E HA 0.046 4.395 4.350 -0.003 0.000 0.195 216 E C 0.311 177.200 176.600 0.481 0.000 1.028 216 E CA 0.072 56.643 56.400 0.284 0.000 0.876 216 E CB 0.245 29.995 29.700 0.083 0.000 0.885 216 E HN 0.287 nan 8.360 nan 0.000 0.500 217 L N 4.141 125.698 121.223 0.558 0.000 2.540 217 L HA -0.003 4.335 4.340 -0.003 0.000 0.276 217 L C -1.897 175.051 176.870 0.129 0.000 1.212 217 L CA -0.919 54.128 54.840 0.344 0.000 0.893 217 L CB 0.005 42.170 42.059 0.177 0.000 1.138 217 L HN -0.175 nan 8.230 nan 0.000 0.491 218 P HA 0.252 nan 4.420 nan 0.000 0.266 218 P C -0.741 176.597 177.300 0.065 0.000 1.586 218 P CA 0.185 63.320 63.100 0.060 0.000 1.088 218 P CB 0.075 31.652 31.700 -0.204 0.000 1.584 219 I N 1.793 122.398 120.570 0.058 0.000 2.466 219 I HA 0.441 4.609 4.170 -0.003 0.000 0.289 219 I C 0.540 176.581 176.117 -0.125 0.000 1.026 219 I CA -1.095 60.099 61.300 -0.177 0.000 1.078 219 I CB 1.986 39.553 38.000 -0.721 0.000 1.249 219 I HN 0.228 nan 8.210 nan 0.000 0.429 220 A N 4.639 127.392 122.820 -0.112 0.000 2.704 220 A HA -0.074 4.244 4.320 -0.003 0.000 0.299 220 A C 1.409 178.863 177.584 -0.216 0.000 1.507 220 A CA 1.115 53.068 52.037 -0.140 0.000 0.776 220 A CB -1.872 17.084 19.000 -0.074 0.000 1.027 220 A HN 1.971 nan 8.150 nan 0.000 0.475 221 G N -2.236 106.261 108.800 -0.505 0.000 2.176 221 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.253 221 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.253 221 G C -0.238 174.509 174.900 -0.254 0.000 0.979 221 G CA 0.849 45.542 45.100 -0.678 0.000 0.641 221 G HN 1.399 nan 8.290 nan 0.000 0.530 222 E N 0.729 120.896 120.200 -0.054 0.000 2.266 222 E HA 0.480 4.829 4.350 -0.003 0.000 0.268 222 E C -2.850 173.835 176.600 0.143 0.000 0.879 222 E CA -2.349 54.090 56.400 0.065 0.000 0.762 222 E CB 2.620 32.357 29.700 0.063 0.000 1.199 222 E HN 0.088 nan 8.360 nan 0.000 0.422 223 P HA 0.005 nan 4.420 nan 0.000 0.271 223 P C 0.076 177.486 177.300 0.183 0.000 1.216 223 P CA 0.115 63.308 63.100 0.154 0.000 0.776 223 P CB 0.925 32.724 31.700 0.164 0.000 0.881 224 A N 3.768 126.676 122.820 0.145 0.000 1.908 224 A HA -0.239 4.080 4.320 -0.003 0.000 0.218 224 A C 1.715 179.438 177.584 0.233 0.000 1.181 224 A CA 2.230 54.356 52.037 0.149 0.000 0.627 224 A CB -1.335 17.722 19.000 0.094 0.000 0.818 224 A HN 0.630 nan 8.150 nan 0.000 0.445 225 D N -0.049 120.508 120.400 0.262 0.000 2.117 225 D HA -0.113 4.525 4.640 -0.003 0.000 0.198 225 D C 1.699 178.270 176.300 0.452 0.000 0.982 225 D CA 1.642 55.862 54.000 0.368 0.000 0.828 225 D CB -1.089 39.975 40.800 0.440 0.000 0.967 225 D HN 0.233 nan 8.370 nan 0.000 0.464 226 V N -0.173 119.927 119.914 0.311 0.000 2.358 226 V HA -0.234 3.884 4.120 -0.003 0.000 0.246 226 V C 2.367 178.546 176.094 0.142 0.000 1.047 226 V CA 1.478 63.851 62.300 0.122 0.000 1.035 226 V CB -0.934 30.890 31.823 0.000 0.000 0.658 226 V HN 0.140 nan 8.190 nan 0.000 0.452 227 Y N 1.144 121.495 120.300 0.084 0.000 2.128 227 Y HA -0.277 4.271 4.550 -0.003 0.000 0.284 227 Y C 2.630 178.585 175.900 0.092 0.000 1.154 227 Y CA 2.297 60.431 58.100 0.058 0.000 1.149 227 Y CB 0.017 38.502 38.460 0.042 0.000 0.976 227 Y HN 0.328 nan 8.280 nan 0.000 0.505 228 E N -0.528 119.880 120.200 0.348 0.000 2.106 228 E HA -0.177 4.172 4.350 -0.003 0.000 0.192 228 E C 2.324 179.066 176.600 0.237 0.000 0.984 228 E CA 0.760 57.325 56.400 0.276 0.000 0.806 228 E CB -0.275 29.571 29.700 0.242 0.000 0.750 228 E HN 0.558 nan 8.360 nan 0.000 0.458 229 A N 1.105 124.099 122.820 0.290 0.000 1.933 229 A HA -0.138 4.181 4.320 -0.003 0.000 0.218 229 A C 2.136 179.884 177.584 0.274 0.000 1.175 229 A CA 1.018 53.265 52.037 0.350 0.000 0.628 229 A CB -0.462 18.852 19.000 0.522 0.000 0.814 229 A HN 0.130 nan 8.150 nan 0.000 0.444 230 L N -1.189 120.119 121.223 0.141 0.000 2.179 230 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 230 L C 2.788 179.745 176.870 0.146 0.000 1.096 230 L CA 0.837 55.752 54.840 0.125 0.000 0.779 230 L CB -0.574 41.474 42.059 -0.019 0.000 0.922 230 L HN 0.478 nan 8.230 nan 0.000 0.443 231 Q N -0.167 119.661 119.800 0.046 0.000 2.030 231 Q HA -0.201 4.138 4.340 -0.003 0.000 0.204 231 Q C 2.447 178.521 176.000 0.124 0.000 0.986 231 Q CA 2.025 57.865 55.803 0.062 0.000 0.843 231 Q CB -0.136 28.651 28.738 0.081 0.000 0.904 231 Q HN 0.409 nan 8.270 nan 0.000 0.420 232 S N 0.630 116.419 115.700 0.148 0.000 2.370 232 S HA -0.194 4.274 4.470 -0.003 0.000 0.226 232 S C 2.029 176.710 174.600 0.134 0.000 1.033 232 S CA 1.106 59.391 58.200 0.142 0.000 1.011 232 S CB -0.314 62.990 63.200 0.173 0.000 0.852 232 S HN 0.511 nan 8.310 nan 0.000 0.457 233 A N 0.895 123.824 122.820 0.183 0.000 1.933 233 A HA -0.135 4.183 4.320 -0.003 0.000 0.218 233 A C 1.785 179.334 177.584 -0.058 0.000 1.175 233 A CA 1.666 53.785 52.037 0.137 0.000 0.628 233 A CB -0.811 18.351 19.000 0.271 0.000 0.814 233 A HN 0.561 nan 8.150 nan 0.000 0.444 234 H N -0.643 118.390 119.070 -0.062 0.000 2.428 234 H HA 0.146 4.700 4.556 -0.003 0.000 0.296 234 H C 2.406 177.662 175.328 -0.121 0.000 1.062 234 H CA 1.309 57.258 56.048 -0.165 0.000 1.350 234 H CB -0.046 29.656 29.762 -0.100 0.000 1.403 234 H HN 0.515 nan 8.280 nan 0.000 0.533 235 A N 0.787 123.636 122.820 0.049 0.000 1.877 235 A HA -0.163 4.155 4.320 -0.003 0.000 0.216 235 A C 2.524 180.084 177.584 -0.040 0.000 1.186 235 A CA 1.644 53.684 52.037 0.004 0.000 0.620 235 A CB -1.135 17.882 19.000 0.028 0.000 0.822 235 A HN 0.477 nan 8.150 nan 0.000 0.443 236 A N -0.497 122.306 122.820 -0.029 0.000 1.883 236 A HA -0.075 4.244 4.320 -0.003 0.000 0.217 236 A C 2.157 179.681 177.584 -0.100 0.000 1.186 236 A CA 1.791 53.806 52.037 -0.037 0.000 0.624 236 A CB -0.717 18.290 19.000 0.011 0.000 0.822 236 A HN 0.712 nan 8.150 nan 0.000 0.444 237 L N -0.127 120.992 121.223 -0.174 0.000 2.012 237 L HA -0.145 4.193 4.340 -0.003 0.000 0.210 237 L C 2.667 179.359 176.870 -0.297 0.000 1.073 237 L CA 2.384 57.055 54.840 -0.281 0.000 0.748 237 L CB -0.665 41.076 42.059 -0.531 0.000 0.891 237 L HN 0.349 nan 8.230 nan 0.000 0.431 238 A N -0.989 121.682 122.820 -0.249 0.000 2.070 238 A HA 0.017 4.335 4.320 -0.003 0.000 0.220 238 A C 2.210 179.682 177.584 -0.186 0.000 1.159 238 A CA 1.467 53.365 52.037 -0.232 0.000 0.656 238 A CB -0.887 18.004 19.000 -0.182 0.000 0.800 238 A HN 0.564 nan 8.150 nan 0.000 0.453 239 A N -0.124 122.603 122.820 -0.155 0.000 2.308 239 A HA 0.397 4.715 4.320 -0.003 0.000 0.217 239 A C 1.341 178.835 177.584 -0.150 0.000 1.216 239 A CA 0.672 52.635 52.037 -0.123 0.000 0.864 239 A CB -0.474 18.480 19.000 -0.077 0.000 0.902 239 A HN 0.691 nan 8.150 nan 0.000 0.499 240 S N -0.240 115.318 115.700 -0.236 0.000 2.632 240 S HA 0.399 4.867 4.470 -0.003 0.000 0.267 240 S C 0.798 175.177 174.600 -0.369 0.000 1.276 240 S CA 0.290 58.292 58.200 -0.330 0.000 0.998 240 S CB 1.402 64.235 63.200 -0.610 0.000 0.953 240 S HN 0.721 nan 8.310 nan 0.000 0.547 241 S N -0.620 114.892 115.700 -0.314 0.000 2.603 241 S HA 0.208 4.676 4.470 -0.003 0.000 0.232 241 S C 0.104 174.623 174.600 -0.135 0.000 1.016 241 S CA -0.709 57.379 58.200 -0.186 0.000 0.976 241 S CB -0.782 62.371 63.200 -0.079 0.000 0.921 241 S HN 0.825 nan 8.310 nan 0.000 0.516 242 Y N 1.269 121.569 120.300 0.001 0.000 2.379 242 Y HA 0.716 5.265 4.550 -0.003 0.000 0.337 242 Y C -2.972 172.978 175.900 0.083 0.000 1.238 242 Y CA -3.466 54.643 58.100 0.016 0.000 1.405 242 Y CB -1.196 37.264 38.460 0.002 0.000 1.310 242 Y HN -0.099 nan 8.280 nan 0.000 0.569 243 P HA 0.155 nan 4.420 nan 0.000 0.267 243 P C -1.208 176.489 177.300 0.661 0.000 1.200 243 P CA -0.084 63.249 63.100 0.388 0.000 0.772 243 P CB 0.528 32.400 31.700 0.287 0.000 0.855 244 K N 1.722 122.447 120.400 0.542 0.000 2.464 244 K HA 0.647 4.966 4.320 -0.003 0.000 0.253 244 K C -1.447 175.246 176.600 0.155 0.000 0.933 244 K CA -0.866 55.699 56.287 0.463 0.000 0.801 244 K CB 1.943 34.671 32.500 0.380 0.000 1.271 244 K HN 0.177 nan 8.250 nan 0.000 0.430 245 L N 3.501 124.620 121.223 -0.174 0.000 2.406 245 L HA 0.403 4.742 4.340 -0.003 0.000 0.270 245 L C -1.808 174.684 176.870 -0.631 0.000 0.982 245 L CA -0.802 53.655 54.840 -0.639 0.000 0.843 245 L CB 1.451 42.679 42.059 -1.385 0.000 1.225 245 L HN 0.550 nan 8.230 nan 0.000 0.412 246 L N 5.104 125.934 121.223 -0.655 0.000 2.275 246 L HA 0.625 4.964 4.340 -0.003 0.000 0.288 246 L C -1.172 175.321 176.870 -0.628 0.000 1.046 246 L CA 0.279 54.633 54.840 -0.810 0.000 0.805 246 L CB 0.710 42.365 42.059 -0.674 0.000 1.193 246 L HN 0.386 nan 8.230 nan 0.000 0.426 247 F N 2.879 122.637 119.950 -0.320 0.000 2.397 247 F HA 0.640 5.166 4.527 -0.002 0.000 0.331 247 F C 0.766 176.464 175.800 -0.171 0.000 1.090 247 F CA -0.291 57.587 58.000 -0.203 0.000 1.065 247 F CB 1.953 40.866 39.000 -0.146 0.000 1.184 247 F HN 0.480 nan 8.300 nan 0.000 0.499 248 T N 1.078 115.653 114.554 0.034 0.000 2.893 248 T HA 0.720 5.068 4.350 -0.003 0.000 0.293 248 T C -0.275 174.397 174.700 -0.045 0.000 1.027 248 T CA -0.539 61.548 62.100 -0.022 0.000 0.988 248 T CB 1.194 70.035 68.868 -0.046 0.000 1.043 248 T HN 0.848 nan 8.240 nan 0.000 0.461 249 G N 1.524 110.297 108.800 -0.046 0.000 2.552 249 G HA2 0.619 4.577 3.960 -0.003 0.000 0.324 249 G HA3 0.619 4.577 3.960 -0.003 0.000 0.324 249 G C -1.291 173.594 174.900 -0.025 0.000 1.217 249 G CA -0.565 44.511 45.100 -0.039 0.000 0.989 249 G HN 0.663 nan 8.290 nan 0.000 0.490 250 E N 0.036 120.237 120.200 0.001 0.000 2.216 250 E HA 0.448 4.796 4.350 -0.003 0.000 0.260 250 E C -1.988 174.626 176.600 0.023 0.000 0.880 250 E CA -1.990 54.411 56.400 0.001 0.000 0.765 250 E CB 2.530 32.230 29.700 0.000 0.000 1.174 250 E HN 0.148 nan 8.360 nan 0.000 0.417 251 P HA 0.173 nan 4.420 nan 0.000 0.249 251 P C 0.518 177.783 177.300 -0.060 0.000 1.229 251 P CA 0.774 63.863 63.100 -0.019 0.000 0.788 251 P CB 0.279 31.977 31.700 -0.004 0.000 1.072 252 G N 0.135 108.905 108.800 -0.050 0.000 2.698 252 G HA2 -0.041 3.917 3.960 -0.003 0.000 0.233 252 G HA3 -0.041 3.917 3.960 -0.003 0.000 0.233 252 G C 0.400 175.181 174.900 -0.197 0.000 1.352 252 G CA -0.063 44.975 45.100 -0.104 0.000 0.879 252 G HN 0.490 nan 8.290 nan 0.000 0.567 253 A N -2.384 120.241 122.820 -0.325 0.000 1.791 253 A HA 0.655 4.974 4.320 -0.003 0.000 0.177 253 A C 2.177 179.226 177.584 -0.891 0.000 1.851 253 A CA 0.947 52.579 52.037 -0.676 0.000 1.130 253 A CB -0.346 18.458 19.000 -0.327 0.000 0.958 253 A HN 1.125 nan 8.150 nan 0.000 0.637 254 L N 0.696 121.576 121.223 -0.571 0.000 2.291 254 L HA 0.073 4.411 4.340 -0.003 0.000 0.214 254 L C -0.420 176.144 176.870 -0.509 0.000 1.120 254 L CA 0.736 55.227 54.840 -0.582 0.000 0.799 254 L CB 0.242 42.022 42.059 -0.465 0.000 0.925 254 L HN 0.185 nan 8.230 nan 0.000 0.446 255 V N -0.311 119.374 119.914 -0.382 0.000 2.419 255 V HA 0.191 4.310 4.120 -0.003 0.000 0.287 255 V C 0.103 176.129 176.094 -0.114 0.000 1.017 255 V CA -0.746 61.438 62.300 -0.194 0.000 0.844 255 V CB 1.483 33.153 31.823 -0.254 0.000 1.011 255 V HN 0.211 nan 8.190 nan 0.000 0.429 256 S N 4.959 120.634 115.700 -0.042 0.000 2.617 256 S HA 0.439 4.907 4.470 -0.003 0.000 0.269 256 S C -1.653 172.960 174.600 0.022 0.000 1.292 256 S CA -1.046 57.125 58.200 -0.049 0.000 1.010 256 S CB 1.530 64.678 63.200 -0.086 0.000 0.944 256 S HN 0.439 nan 8.310 nan 0.000 0.536 257 P HA -0.164 nan 4.420 nan 0.000 0.215 257 P C 1.407 178.719 177.300 0.020 0.000 1.157 257 P CA 1.511 64.609 63.100 -0.004 0.000 0.874 257 P CB 0.053 31.744 31.700 -0.016 0.000 0.790 258 E N -1.715 118.510 120.200 0.042 0.000 2.072 258 E HA -0.195 4.153 4.350 -0.003 0.000 0.191 258 E C 1.847 178.525 176.600 0.130 0.000 0.985 258 E CA 0.686 57.126 56.400 0.066 0.000 0.801 258 E CB -0.526 29.211 29.700 0.062 0.000 0.750 258 E HN 0.077 nan 8.360 nan 0.000 0.452 259 F N 1.318 121.286 119.950 0.030 0.000 2.134 259 F HA -0.104 4.422 4.527 -0.002 0.000 0.299 259 F C 2.018 177.900 175.800 0.136 0.000 1.097 259 F CA 1.543 59.592 58.000 0.082 0.000 1.264 259 F CB -0.725 38.302 39.000 0.046 0.000 1.001 259 F HN 0.081 nan 8.300 nan 0.000 0.479 260 A N 0.166 122.931 122.820 -0.091 0.000 1.908 260 A HA -0.283 4.035 4.320 -0.003 0.000 0.218 260 A C 2.309 179.845 177.584 -0.080 0.000 1.181 260 A CA 1.957 53.918 52.037 -0.127 0.000 0.627 260 A CB -1.150 17.820 19.000 -0.050 0.000 0.818 260 A HN 0.623 nan 8.150 nan 0.000 0.445 261 E N -0.210 119.962 120.200 -0.046 0.000 2.031 261 E HA -0.241 4.108 4.350 -0.003 0.000 0.193 261 E C 2.265 178.845 176.600 -0.034 0.000 0.994 261 E CA 1.226 57.606 56.400 -0.034 0.000 0.800 261 E CB -0.200 29.492 29.700 -0.013 0.000 0.752 261 E HN 0.614 nan 8.360 nan 0.000 0.447 262 R N -0.553 119.937 120.500 -0.016 0.000 2.091 262 R HA -0.153 4.185 4.340 -0.003 0.000 0.238 262 R C 2.409 178.678 176.300 -0.052 0.000 1.136 262 R CA 1.579 57.679 56.100 -0.000 0.000 0.959 262 R CB -0.539 29.817 30.300 0.094 0.000 0.856 262 R HN 0.269 nan 8.270 nan 0.000 0.437 263 F N 1.357 121.119 119.950 -0.313 0.000 2.113 263 F HA -0.107 4.419 4.527 -0.002 0.000 0.297 263 F C 2.393 178.093 175.800 -0.167 0.000 1.103 263 F CA 1.365 59.174 58.000 -0.318 0.000 1.248 263 F CB -0.338 38.302 39.000 -0.599 0.000 0.999 263 F HN -0.016 nan 8.300 nan 0.000 0.475 264 A N 0.250 123.051 122.820 -0.032 0.000 1.940 264 A HA -0.111 4.208 4.320 -0.003 0.000 0.219 264 A C 2.309 179.808 177.584 -0.141 0.000 1.176 264 A CA 1.729 53.719 52.037 -0.078 0.000 0.631 264 A CB -1.514 17.453 19.000 -0.054 0.000 0.814 264 A HN 0.476 nan 8.150 nan 0.000 0.446 265 A N 0.087 122.833 122.820 -0.124 0.000 2.066 265 A HA 0.022 4.341 4.320 -0.003 0.000 0.218 265 A C 2.306 179.800 177.584 -0.150 0.000 1.157 265 A CA 1.799 53.769 52.037 -0.111 0.000 0.670 265 A CB -0.703 18.256 19.000 -0.070 0.000 0.804 265 A HN 0.991 nan 8.150 nan 0.000 0.453 266 S N -0.991 114.569 115.700 -0.233 0.000 2.562 266 S HA 0.290 4.759 4.470 -0.003 0.000 0.221 266 S C 0.586 175.000 174.600 -0.309 0.000 0.975 266 S CA -0.153 57.888 58.200 -0.264 0.000 0.918 266 S CB -0.475 62.529 63.200 -0.326 0.000 0.772 266 S HN 0.367 nan 8.310 nan 0.000 0.531 267 L N 0.677 121.707 121.223 -0.320 0.000 2.335 267 L HA 0.537 4.875 4.340 -0.003 0.000 0.268 267 L C -0.120 176.642 176.870 -0.181 0.000 1.016 267 L CA -0.914 53.758 54.840 -0.282 0.000 0.805 267 L CB 1.514 43.392 42.059 -0.301 0.000 1.311 267 L HN -0.042 nan 8.230 nan 0.000 0.456 268 T N -0.209 114.244 114.554 -0.169 0.000 2.824 268 T HA 0.364 4.713 4.350 -0.003 0.000 0.280 268 T C -0.095 174.549 174.700 -0.093 0.000 0.995 268 T CA -0.481 61.546 62.100 -0.122 0.000 1.009 268 T CB 1.080 69.871 68.868 -0.128 0.000 0.955 268 T HN 0.551 nan 8.240 nan 0.000 0.452 269 R N -0.508 119.964 120.500 -0.047 0.000 3.422 269 R HA -0.149 4.190 4.340 -0.003 0.000 0.267 269 R C -0.402 175.926 176.300 0.046 0.000 1.074 269 R CA 0.146 56.249 56.100 0.006 0.000 0.718 269 R CB -2.295 28.015 30.300 0.017 0.000 1.157 269 R HN 0.591 nan 8.270 nan 0.000 0.440 270 C N 0.749 120.055 119.300 0.009 0.000 2.298 270 C HA 0.812 5.271 4.460 -0.003 0.000 0.323 270 C C 0.696 175.672 174.990 -0.024 0.000 1.284 270 C CA -0.029 59.002 59.018 0.022 0.000 1.577 270 C CB 0.219 27.965 27.740 0.010 0.000 2.249 270 C HN 0.562 nan 8.230 nan 0.000 0.497 271 A N 5.348 128.138 122.820 -0.050 0.000 2.303 271 A HA 0.763 5.081 4.320 -0.003 0.000 0.317 271 A C -0.973 176.490 177.584 -0.201 0.000 1.149 271 A CA -0.527 51.447 52.037 -0.105 0.000 0.822 271 A CB 0.829 19.772 19.000 -0.095 0.000 1.131 271 A HN 0.968 nan 8.150 nan 0.000 0.493 272 L N 3.147 124.261 121.223 -0.181 0.000 2.305 272 L HA 0.567 4.905 4.340 -0.003 0.000 0.284 272 L C -1.116 175.620 176.870 -0.223 0.000 1.013 272 L CA -0.338 54.373 54.840 -0.216 0.000 0.819 272 L CB 1.171 43.148 42.059 -0.137 0.000 1.227 272 L HN 0.515 nan 8.230 nan 0.000 0.417 273 I N 5.307 125.689 120.570 -0.314 0.000 2.362 273 I HA 0.416 4.584 4.170 -0.003 0.000 0.289 273 I C 0.054 176.115 176.117 -0.094 0.000 0.994 273 I CA -0.471 60.689 61.300 -0.233 0.000 1.158 273 I CB 1.419 39.170 38.000 -0.415 0.000 1.315 273 I HN 0.587 nan 8.210 nan 0.000 0.451 274 R N 5.846 126.311 120.500 -0.058 0.000 2.207 274 R HA 0.450 4.788 4.340 -0.003 0.000 0.334 274 R C 0.735 176.996 176.300 -0.065 0.000 1.013 274 R CA -0.389 55.680 56.100 -0.052 0.000 0.858 274 R CB 1.528 31.799 30.300 -0.048 0.000 1.094 274 R HN 0.575 nan 8.270 nan 0.000 0.457 275 L N 1.885 123.025 121.223 -0.139 0.000 2.477 275 L HA 0.243 4.582 4.340 -0.003 0.000 0.220 275 L C 1.217 177.886 176.870 -0.336 0.000 1.106 275 L CA 0.521 55.153 54.840 -0.346 0.000 0.851 275 L CB -0.085 41.536 42.059 -0.731 0.000 0.994 275 L HN 1.007 nan 8.230 nan 0.000 0.462 276 G N 0.271 108.979 108.800 -0.153 0.000 2.508 276 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.220 276 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.220 276 G C -0.068 174.869 174.900 0.062 0.000 1.287 276 G CA -0.464 44.626 45.100 -0.017 0.000 0.916 276 G HN 0.386 nan 8.290 nan 0.000 0.574 277 A N 0.246 123.150 122.820 0.139 0.000 2.553 277 A HA 0.634 4.952 4.320 -0.003 0.000 0.258 277 A C 1.108 178.841 177.584 0.248 0.000 1.069 277 A CA 1.873 53.996 52.037 0.143 0.000 0.767 277 A CB -0.587 18.473 19.000 0.099 0.000 0.997 277 A HN 2.610 nan 8.150 nan 0.000 0.512 278 G N 1.056 109.959 108.800 0.172 0.000 2.556 278 G HA2 0.492 4.450 3.960 -0.003 0.000 0.294 278 G HA3 0.492 4.450 3.960 -0.003 0.000 0.294 278 G C -0.501 174.450 174.900 0.085 0.000 1.516 278 G CA -0.575 44.636 45.100 0.184 0.000 0.824 278 G HN 0.596 nan 8.290 nan 0.000 0.535 279 L N -0.933 120.331 121.223 0.068 0.000 2.879 279 L HA 0.475 4.814 4.340 -0.003 0.000 0.209 279 L C 1.756 178.633 176.870 0.013 0.000 1.461 279 L CA -0.335 54.532 54.840 0.045 0.000 2.632 279 L CB 0.022 42.127 42.059 0.076 0.000 2.474 279 L HN 0.670 nan 8.230 nan 0.000 0.919 280 H N -1.181 117.818 119.070 -0.119 0.000 2.406 280 H HA 0.151 4.705 4.556 -0.003 0.000 0.304 280 H C -0.047 175.035 175.328 -0.411 0.000 1.042 280 H CA 0.569 56.422 56.048 -0.326 0.000 1.360 280 H CB 0.268 29.741 29.762 -0.482 0.000 1.448 280 H HN 0.206 nan 8.280 nan 0.000 0.553 281 Y N 1.872 122.112 120.300 -0.099 0.000 2.736 281 Y HA 0.172 4.721 4.550 -0.003 0.000 0.339 281 Y C 1.008 176.825 175.900 -0.138 0.000 1.301 281 Y CA -0.234 57.755 58.100 -0.186 0.000 1.676 281 Y CB -0.109 38.278 38.460 -0.122 0.000 1.725 281 Y HN 0.181 nan 8.280 nan 0.000 0.466 282 L N 0.040 121.220 121.223 -0.072 0.000 2.201 282 L HA -0.236 4.102 4.340 -0.003 0.000 0.212 282 L C 1.801 178.675 176.870 0.007 0.000 1.105 282 L CA 1.048 55.904 54.840 0.026 0.000 0.775 282 L CB -0.174 41.895 42.059 0.017 0.000 0.913 282 L HN 0.472 nan 8.230 nan 0.000 0.440 283 Q N -0.135 119.616 119.800 -0.082 0.000 2.135 283 Q HA -0.209 4.130 4.340 -0.003 0.000 0.204 283 Q C 2.071 178.019 176.000 -0.086 0.000 0.981 283 Q CA 1.318 57.054 55.803 -0.112 0.000 0.856 283 Q CB -0.148 28.424 28.738 -0.277 0.000 0.902 283 Q HN 0.368 nan 8.270 nan 0.000 0.425 284 E N 0.277 120.434 120.200 -0.072 0.000 2.208 284 E HA -0.108 4.240 4.350 -0.003 0.000 0.193 284 E C 0.869 177.400 176.600 -0.116 0.000 0.988 284 E CA 0.790 57.147 56.400 -0.072 0.000 0.828 284 E CB 0.103 29.782 29.700 -0.035 0.000 0.763 284 E HN 0.454 nan 8.360 nan 0.000 0.478 285 D N -0.524 119.759 120.400 -0.194 0.000 2.355 285 D HA -0.012 4.627 4.640 -0.003 0.000 0.206 285 D C 0.616 176.542 176.300 -0.625 0.000 1.010 285 D CA 0.565 54.311 54.000 -0.424 0.000 0.875 285 D CB 0.340 40.805 40.800 -0.558 0.000 0.966 285 D HN 0.258 nan 8.370 nan 0.000 0.512 286 H N -0.453 118.592 119.070 -0.043 0.000 2.637 286 H HA 0.413 4.967 4.556 -0.002 0.000 0.245 286 H C 1.252 176.544 175.328 -0.061 0.000 1.190 286 H CA -0.223 55.795 56.048 -0.049 0.000 0.934 286 H CB 0.684 30.407 29.762 -0.066 0.000 1.950 286 H HN -0.025 nan 8.280 nan 0.000 0.614 287 A N 0.850 123.676 122.820 0.010 0.000 1.883 287 A HA -0.190 4.129 4.320 -0.003 0.000 0.217 287 A C 1.898 179.501 177.584 0.031 0.000 1.186 287 A CA 1.861 53.904 52.037 0.010 0.000 0.624 287 A CB -0.022 18.971 19.000 -0.012 0.000 0.822 287 A HN 0.201 nan 8.150 nan 0.000 0.444 288 D N 0.057 120.478 120.400 0.034 0.000 2.097 288 D HA -0.058 4.580 4.640 -0.003 0.000 0.195 288 D C 2.229 178.565 176.300 0.060 0.000 0.989 288 D CA 1.636 55.663 54.000 0.045 0.000 0.827 288 D CB -0.538 40.286 40.800 0.040 0.000 0.966 288 D HN 0.437 nan 8.370 nan 0.000 0.456 289 A N 0.561 123.423 122.820 0.070 0.000 1.898 289 A HA -0.099 4.219 4.320 -0.003 0.000 0.216 289 A C 2.380 180.000 177.584 0.061 0.000 1.181 289 A CA 0.808 52.892 52.037 0.078 0.000 0.620 289 A CB -0.638 18.416 19.000 0.090 0.000 0.819 289 A HN 0.175 nan 8.150 nan 0.000 0.442 290 I N -0.396 120.143 120.570 -0.052 0.000 2.202 290 I HA -0.159 4.010 4.170 -0.003 0.000 0.242 290 I C 2.732 178.860 176.117 0.020 0.000 1.091 290 I CA 1.071 62.219 61.300 -0.254 0.000 1.368 290 I CB -0.640 37.108 38.000 -0.420 0.000 1.058 290 I HN 0.381 nan 8.210 nan 0.000 0.410 291 G N 0.913 109.756 108.800 0.072 0.000 2.446 291 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.217 291 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.217 291 G C 1.771 176.754 174.900 0.137 0.000 1.168 291 G CA 0.466 45.642 45.100 0.127 0.000 0.771 291 G HN 0.145 nan 8.290 nan 0.000 0.551 292 R N 0.853 121.422 120.500 0.115 0.000 2.081 292 R HA 0.009 4.348 4.340 -0.003 0.000 0.235 292 R C 2.955 179.346 176.300 0.152 0.000 1.131 292 R CA 1.249 57.419 56.100 0.116 0.000 0.960 292 R CB -1.252 29.104 30.300 0.093 0.000 0.856 292 R HN 0.355 nan 8.270 nan 0.000 0.436 293 S N 0.724 116.540 115.700 0.193 0.000 2.353 293 S HA -0.098 4.370 4.470 -0.003 0.000 0.222 293 S C 2.213 176.974 174.600 0.268 0.000 1.035 293 S CA 1.478 59.823 58.200 0.241 0.000 1.025 293 S CB -0.335 63.111 63.200 0.411 0.000 0.902 293 S HN 0.047 nan 8.310 nan 0.000 0.440 294 V N 2.023 122.123 119.914 0.311 0.000 2.343 294 V HA -0.196 3.923 4.120 -0.003 0.000 0.247 294 V C 2.636 178.909 176.094 0.299 0.000 1.051 294 V CA 1.670 64.173 62.300 0.339 0.000 1.036 294 V CB -1.224 30.784 31.823 0.309 0.000 0.654 294 V HN 0.542 nan 8.190 nan 0.000 0.451 295 A N 0.443 123.387 122.820 0.206 0.000 1.902 295 A HA -0.097 4.221 4.320 -0.003 0.000 0.217 295 A C 2.411 180.062 177.584 0.111 0.000 1.181 295 A CA 1.999 54.114 52.037 0.131 0.000 0.623 295 A CB -1.182 17.884 19.000 0.111 0.000 0.818 295 A HN 0.526 nan 8.150 nan 0.000 0.443 296 G N -1.703 107.184 108.800 0.144 0.000 2.404 296 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.215 296 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.215 296 G C 1.373 176.362 174.900 0.147 0.000 1.174 296 G CA 1.032 46.206 45.100 0.123 0.000 0.780 296 G HN 0.673 nan 8.290 nan 0.000 0.537 297 W N 1.455 122.748 121.300 -0.012 0.000 2.317 297 W HA -0.109 4.549 4.660 -0.003 0.000 0.318 297 W C 2.360 178.826 176.519 -0.087 0.000 1.227 297 W CA 1.731 59.057 57.345 -0.032 0.000 1.269 297 W CB -0.374 29.076 29.460 -0.018 0.000 1.155 297 W HN 0.192 nan 8.180 nan 0.000 0.484 298 I N 0.719 121.188 120.570 -0.167 0.000 2.163 298 I HA -0.346 3.822 4.170 -0.003 0.000 0.243 298 I C 2.635 178.590 176.117 -0.269 0.000 1.085 298 I CA 1.660 62.650 61.300 -0.517 0.000 1.347 298 I CB -1.184 36.485 38.000 -0.551 0.000 1.044 298 I HN 0.122 nan 8.210 nan 0.000 0.408 299 A N 0.888 123.641 122.820 -0.113 0.000 1.908 299 A HA -0.155 4.163 4.320 -0.003 0.000 0.218 299 A C 2.435 179.983 177.584 -0.060 0.000 1.181 299 A CA 2.043 54.045 52.037 -0.058 0.000 0.627 299 A CB -1.442 17.553 19.000 -0.010 0.000 0.818 299 A HN 0.481 nan 8.150 nan 0.000 0.445 300 G N -0.177 108.586 108.800 -0.061 0.000 2.402 300 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.216 300 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.216 300 G C 1.531 176.381 174.900 -0.084 0.000 1.162 300 G CA 1.049 46.119 45.100 -0.049 0.000 0.777 300 G HN 0.474 nan 8.290 nan 0.000 0.539 301 I N 0.553 121.022 120.570 -0.168 0.000 2.179 301 I HA -0.110 4.059 4.170 -0.003 0.000 0.242 301 I C 2.681 178.754 176.117 -0.073 0.000 1.088 301 I CA 0.970 62.178 61.300 -0.153 0.000 1.357 301 I CB -0.107 37.743 38.000 -0.251 0.000 1.051 301 I HN 0.077 nan 8.210 nan 0.000 0.409 302 E N 0.944 121.107 120.200 -0.061 0.000 2.153 302 E HA -0.175 4.173 4.350 -0.003 0.000 0.194 302 E C 2.307 178.892 176.600 -0.024 0.000 0.988 302 E CA 1.287 57.674 56.400 -0.022 0.000 0.811 302 E CB -0.261 29.431 29.700 -0.012 0.000 0.746 302 E HN 0.505 nan 8.360 nan 0.000 0.466 303 A N 0.977 123.779 122.820 -0.030 0.000 1.933 303 A HA -0.137 4.181 4.320 -0.003 0.000 0.218 303 A C 2.339 179.912 177.584 -0.019 0.000 1.175 303 A CA 2.037 54.062 52.037 -0.020 0.000 0.628 303 A CB -0.242 18.748 19.000 -0.017 0.000 0.814 303 A HN 0.210 nan 8.150 nan 0.000 0.444 304 V N -2.393 117.506 119.914 -0.024 0.000 3.604 304 V HA 0.209 4.328 4.120 -0.003 0.000 0.277 304 V C 0.769 176.849 176.094 -0.023 0.000 1.399 304 V CA 0.171 62.459 62.300 -0.021 0.000 1.034 304 V CB -0.968 30.844 31.823 -0.018 0.000 0.824 304 V HN 0.625 nan 8.190 nan 0.000 0.439 305 R N 1.162 121.644 120.500 -0.029 0.000 2.694 305 R HA 0.335 4.674 4.340 -0.003 0.000 0.268 305 R C -2.237 174.046 176.300 -0.029 0.000 1.061 305 R CA -1.231 54.849 56.100 -0.033 0.000 1.133 305 R CB -1.307 28.967 30.300 -0.043 0.000 1.020 305 R HN 0.096 nan 8.270 nan 0.000 0.475 306 P HA -0.218 nan 4.420 nan 0.000 0.228 306 P C -1.003 176.282 177.300 -0.025 0.000 1.031 306 P CA 0.888 63.972 63.100 -0.026 0.000 0.917 306 P CB -0.112 31.570 31.700 -0.030 0.000 0.847 307 Q N 0.000 119.788 119.800 -0.020 0.000 2.315 307 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 307 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 307 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 307 Q HN 0.000 nan 8.270 nan 0.000 0.481