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 1feb_1_B DATA FIRST_RESID 1 DATA SEQUENCE SRAYDLVVIG AGSGGLEAGW NAASLHKKRV AVIDLQKHHG PPHYAALGGT DATA SEQUENCE cVNVGcVPKK LMVTGANYMD TIRESAGFGW ELDRESVRPN WKALIAAKNK DATA SEQUENCE AVSGINDSYE GMFADTEGLT FHQGFGALQD NHTVLVRESA DPNSAVLETL DATA SEQUENCE DTEYILLATG SWPQHLGIEG DDLCITSNEA FYLDEAPKRA LCVGGGYISI DATA SEQUENCE EFAGIFNAYK ARGGQVDLAY RGDMILRGFD SELRKQLTEQ LRANGINVRT DATA SEQUENCE HENPAKVTKN ADGTRHVVFE SGAEADYDVV MLAIGRVPRS QTLQLEKAGV DATA SEQUENCE EVAKNGAIKV DAYSKTNVDN IYAIGDVTDR VMLTPVAINE GAAFVDTVFA DATA SEQUENCE NKPRATDHTK VACAVFSIPP MGVCGYVEED AAKKYDQVAV YESSFTPLMH DATA SEQUENCE NISGSTYKKF MVRIVTNHAD GEVLGVHMLG DSSPEIIQSV AICLKMGAKI DATA SEQUENCE SDFYNTIGVH PTSAEELCSM RTPAYFYEKG KRVE 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.012 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 R N 0.164 120.655 120.500 -0.015 0.000 1.210 2 R HA -0.070 4.268 4.340 -0.003 0.000 0.422 2 R C 1.104 177.397 176.300 -0.011 0.000 1.319 2 R CA 0.663 56.770 56.100 0.012 0.000 0.951 2 R CB -1.452 28.874 30.300 0.043 0.000 3.017 2 R HN 0.957 nan 8.270 nan 0.000 0.506 3 A N 3.790 126.589 122.820 -0.035 0.000 1.917 3 A HA -0.117 4.201 4.320 -0.003 0.000 0.219 3 A C 0.299 177.620 177.584 -0.439 0.000 1.182 3 A CA 1.634 53.532 52.037 -0.232 0.000 0.633 3 A CB -0.113 18.756 19.000 -0.218 0.000 0.819 3 A HN 0.514 nan 8.150 nan 0.000 0.448 4 Y N -2.008 118.325 120.300 0.054 0.000 2.536 4 Y HA 0.383 4.931 4.550 -0.003 0.000 0.347 4 Y C 0.638 176.601 175.900 0.105 0.000 1.000 4 Y CA -0.991 57.147 58.100 0.063 0.000 1.051 4 Y CB 1.405 39.894 38.460 0.048 0.000 1.259 4 Y HN 0.076 nan 8.280 nan 0.000 0.468 5 D N 0.552 121.122 120.400 0.284 0.000 2.216 5 D HA 0.071 4.710 4.640 -0.003 0.000 0.208 5 D C -0.220 176.335 176.300 0.426 0.000 0.960 5 D CA 1.182 55.364 54.000 0.303 0.000 0.861 5 D CB 0.924 41.808 40.800 0.140 0.000 0.985 5 D HN 0.229 nan 8.370 nan 0.000 0.493 6 L N 0.809 122.223 121.223 0.318 0.000 2.422 6 L HA 0.386 4.724 4.340 -0.003 0.000 0.264 6 L C -1.630 175.317 176.870 0.128 0.000 0.984 6 L CA -0.611 54.418 54.840 0.315 0.000 0.819 6 L CB 3.066 45.295 42.059 0.283 0.000 1.330 6 L HN -0.349 nan 8.230 nan 0.000 0.410 7 V N 4.249 124.205 119.914 0.070 0.000 2.482 7 V HA 0.370 4.488 4.120 -0.003 0.000 0.295 7 V C -0.428 175.636 176.094 -0.051 0.000 1.026 7 V CA -0.545 61.693 62.300 -0.105 0.000 0.856 7 V CB 2.200 33.925 31.823 -0.163 0.000 1.001 7 V HN 0.428 nan 8.190 nan 0.000 0.424 8 V N 6.587 126.462 119.914 -0.066 0.000 2.370 8 V HA 0.471 4.589 4.120 -0.003 0.000 0.279 8 V C 0.069 176.113 176.094 -0.084 0.000 1.029 8 V CA -0.394 61.877 62.300 -0.048 0.000 0.870 8 V CB 1.670 33.495 31.823 0.004 0.000 0.984 8 V HN 0.678 nan 8.190 nan 0.000 0.451 9 I N 4.960 125.480 120.570 -0.084 0.000 2.282 9 I HA 0.640 4.808 4.170 -0.003 0.000 0.290 9 I C 0.774 176.846 176.117 -0.075 0.000 1.090 9 I CA 0.093 61.334 61.300 -0.098 0.000 1.231 9 I CB 0.767 38.715 38.000 -0.087 0.000 1.434 9 I HN 0.885 nan 8.210 nan 0.000 0.487 10 G N 4.485 113.241 108.800 -0.074 0.000 3.220 10 G HA2 0.132 4.090 3.960 -0.003 0.000 0.636 10 G HA3 0.132 4.090 3.960 -0.003 0.000 0.636 10 G C -0.329 174.573 174.900 0.004 0.000 1.226 10 G CA -0.435 44.640 45.100 -0.041 0.000 1.177 10 G HN 0.784 nan 8.290 nan 0.000 0.527 11 A N 1.595 124.435 122.820 0.032 0.000 3.197 11 A HA 0.748 5.066 4.320 -0.003 0.000 0.263 11 A C 1.362 178.941 177.584 -0.009 0.000 1.524 11 A CA 1.107 53.187 52.037 0.072 0.000 1.176 11 A CB -0.302 18.802 19.000 0.172 0.000 1.096 11 A HN 1.887 nan 8.150 nan 0.000 0.655 12 G N -0.745 108.056 108.800 0.002 0.000 2.641 12 G HA2 0.378 4.336 3.960 -0.003 0.000 0.239 12 G HA3 0.378 4.336 3.960 -0.003 0.000 0.239 12 G C 1.106 176.007 174.900 0.002 0.000 1.402 12 G CA 0.516 45.614 45.100 -0.002 0.000 1.046 12 G HN 0.259 nan 8.290 nan 0.000 0.565 13 S N -0.290 115.428 115.700 0.031 0.000 2.351 13 S HA -0.114 4.355 4.470 -0.003 0.000 0.220 13 S C 2.469 177.101 174.600 0.053 0.000 1.035 13 S CA 1.822 60.050 58.200 0.046 0.000 1.031 13 S CB -0.781 62.455 63.200 0.061 0.000 0.928 13 S HN 0.752 nan 8.310 nan 0.000 0.433 14 G N 0.881 109.714 108.800 0.055 0.000 2.404 14 G HA2 -0.006 3.952 3.960 -0.003 0.000 0.215 14 G HA3 -0.006 3.952 3.960 -0.003 0.000 0.215 14 G C 1.477 176.411 174.900 0.057 0.000 1.174 14 G CA 0.917 46.053 45.100 0.060 0.000 0.780 14 G HN 0.566 nan 8.290 nan 0.000 0.537 15 G N 0.907 109.731 108.800 0.039 0.000 2.446 15 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.217 15 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.217 15 G C 1.827 176.781 174.900 0.090 0.000 1.168 15 G CA 0.807 45.934 45.100 0.045 0.000 0.771 15 G HN 0.407 nan 8.290 nan 0.000 0.551 16 L N -0.031 121.241 121.223 0.082 0.000 2.093 16 L HA -0.037 4.301 4.340 -0.003 0.000 0.208 16 L C 2.813 179.776 176.870 0.154 0.000 1.085 16 L CA 1.432 56.337 54.840 0.108 0.000 0.755 16 L CB -0.252 41.818 42.059 0.018 0.000 0.904 16 L HN 0.275 nan 8.230 nan 0.000 0.435 17 E N 0.432 120.711 120.200 0.131 0.000 2.051 17 E HA -0.220 4.128 4.350 -0.003 0.000 0.192 17 E C 2.090 178.821 176.600 0.217 0.000 0.991 17 E CA 1.648 58.146 56.400 0.164 0.000 0.799 17 E CB -0.111 29.663 29.700 0.124 0.000 0.748 17 E HN 0.373 nan 8.360 nan 0.000 0.449 18 A N 0.164 123.104 122.820 0.200 0.000 1.898 18 A HA -0.007 4.311 4.320 -0.003 0.000 0.216 18 A C 2.472 180.210 177.584 0.256 0.000 1.181 18 A CA 1.785 53.984 52.037 0.270 0.000 0.620 18 A CB -1.346 17.802 19.000 0.246 0.000 0.819 18 A HN 0.421 nan 8.150 nan 0.000 0.442 19 G N -1.208 107.715 108.800 0.204 0.000 2.433 19 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.216 19 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.216 19 G C 1.537 176.516 174.900 0.131 0.000 1.186 19 G CA 0.953 46.153 45.100 0.167 0.000 0.779 19 G HN 0.675 nan 8.290 nan 0.000 0.543 20 W N 1.918 123.210 121.300 -0.014 0.000 2.317 20 W HA -0.175 4.483 4.660 -0.003 0.000 0.318 20 W C 2.047 178.540 176.519 -0.042 0.000 1.227 20 W CA 1.659 58.967 57.345 -0.061 0.000 1.269 20 W CB -0.377 29.048 29.460 -0.059 0.000 1.155 20 W HN 0.175 nan 8.180 nan 0.000 0.484 21 N N 0.939 119.687 118.700 0.079 0.000 2.104 21 N HA -0.163 4.575 4.740 -0.003 0.000 0.190 21 N C 1.903 177.321 175.510 -0.155 0.000 1.024 21 N CA 2.433 55.453 53.050 -0.050 0.000 0.853 21 N CB -1.129 37.439 38.487 0.135 0.000 1.008 21 N HN 0.237 nan 8.380 nan 0.000 0.424 22 A N 0.690 123.483 122.820 -0.045 0.000 1.898 22 A HA 0.124 4.442 4.320 -0.003 0.000 0.216 22 A C 2.339 179.776 177.584 -0.245 0.000 1.181 22 A CA 1.752 53.726 52.037 -0.106 0.000 0.620 22 A CB -0.784 18.108 19.000 -0.180 0.000 0.819 22 A HN 0.311 nan 8.150 nan 0.000 0.442 23 A N -0.965 121.693 122.820 -0.269 0.000 1.855 23 A HA -0.051 4.267 4.320 -0.003 0.000 0.215 23 A C 2.497 179.844 177.584 -0.395 0.000 1.191 23 A CA 2.111 53.971 52.037 -0.295 0.000 0.613 23 A CB -0.920 17.910 19.000 -0.284 0.000 0.829 23 A HN 0.421 nan 8.150 nan 0.000 0.442 24 S N -0.919 114.401 115.700 -0.634 0.000 2.362 24 S HA 0.003 4.471 4.470 -0.003 0.000 0.221 24 S C 1.727 176.046 174.600 -0.469 0.000 1.032 24 S CA 1.214 59.008 58.200 -0.678 0.000 0.973 24 S CB -0.248 62.233 63.200 -1.198 0.000 0.849 24 S HN 0.323 nan 8.310 nan 0.000 0.465 25 L N 0.193 121.113 121.223 -0.505 0.000 2.270 25 L HA 0.143 4.481 4.340 -0.003 0.000 0.210 25 L C 0.950 177.400 176.870 -0.699 0.000 1.104 25 L CA 1.599 56.089 54.840 -0.583 0.000 0.804 25 L CB -0.512 41.135 42.059 -0.687 0.000 0.937 25 L HN 0.361 nan 8.230 nan 0.000 0.450 26 H N -1.801 117.172 119.070 -0.162 0.000 2.662 26 H HA 0.197 4.751 4.556 -0.003 0.000 0.268 26 H C -0.045 175.183 175.328 -0.166 0.000 1.152 26 H CA -0.507 55.458 56.048 -0.139 0.000 1.072 26 H CB 0.466 30.150 29.762 -0.130 0.000 1.660 26 H HN -0.170 nan 8.280 nan 0.000 0.584 27 K N 0.669 120.989 120.400 -0.134 0.000 3.078 27 K HA -0.216 4.102 4.320 -0.003 0.000 0.261 27 K C -0.219 176.310 176.600 -0.118 0.000 0.947 27 K CA 0.571 56.782 56.287 -0.127 0.000 0.702 27 K CB -1.337 31.112 32.500 -0.086 0.000 1.318 27 K HN 0.337 nan 8.250 nan 0.000 0.473 28 K N 0.388 120.682 120.400 -0.177 0.000 2.127 28 K HA 0.315 4.633 4.320 -0.003 0.000 0.240 28 K C 0.420 176.958 176.600 -0.104 0.000 1.024 28 K CA -0.451 55.719 56.287 -0.194 0.000 0.918 28 K CB 0.597 32.829 32.500 -0.448 0.000 1.108 28 K HN 0.115 nan 8.250 nan 0.000 0.485 29 R N 0.587 121.069 120.500 -0.030 0.000 2.198 29 R HA 0.362 4.700 4.340 -0.003 0.000 0.339 29 R C -1.058 175.351 176.300 0.182 0.000 1.020 29 R CA -0.560 55.589 56.100 0.081 0.000 0.864 29 R CB 0.729 31.068 30.300 0.065 0.000 1.105 29 R HN 0.149 nan 8.270 nan 0.000 0.463 30 V N 2.168 122.186 119.914 0.174 0.000 2.487 30 V HA 0.571 4.689 4.120 -0.003 0.000 0.298 30 V C -0.149 176.029 176.094 0.140 0.000 1.028 30 V CA -1.009 61.375 62.300 0.140 0.000 0.860 30 V CB 1.767 33.633 31.823 0.071 0.000 0.991 30 V HN 0.840 nan 8.190 nan 0.000 0.427 31 A N 4.673 127.430 122.820 -0.104 0.000 2.288 31 A HA 0.835 5.153 4.320 -0.003 0.000 0.320 31 A C -0.646 176.817 177.584 -0.202 0.000 1.217 31 A CA -0.496 51.337 52.037 -0.341 0.000 0.840 31 A CB 1.182 19.454 19.000 -1.213 0.000 1.179 31 A HN 0.686 nan 8.150 nan 0.000 0.504 32 V N 4.251 124.162 119.914 -0.005 0.000 2.459 32 V HA 0.426 4.544 4.120 -0.003 0.000 0.295 32 V C -0.212 175.745 176.094 -0.228 0.000 1.029 32 V CA -0.243 62.064 62.300 0.011 0.000 0.874 32 V CB 1.423 33.438 31.823 0.320 0.000 0.985 32 V HN 0.764 nan 8.190 nan 0.000 0.438 33 I N 4.164 124.568 120.570 -0.276 0.000 2.404 33 I HA 0.581 4.749 4.170 -0.003 0.000 0.293 33 I C -0.565 175.342 176.117 -0.349 0.000 0.992 33 I CA -0.158 60.894 61.300 -0.414 0.000 1.149 33 I CB 1.821 39.641 38.000 -0.299 0.000 1.315 33 I HN 0.586 nan 8.210 nan 0.000 0.446 34 D N 3.973 124.100 120.400 -0.454 0.000 2.599 34 D HA 0.339 4.977 4.640 -0.003 0.000 0.252 34 D C 0.550 176.712 176.300 -0.230 0.000 1.232 34 D CA -0.518 53.365 54.000 -0.195 0.000 0.819 34 D CB 2.384 43.242 40.800 0.098 0.000 1.401 34 D HN 0.315 nan 8.370 nan 0.000 0.429 35 L N 0.164 121.195 121.223 -0.320 0.000 2.131 35 L HA -0.075 4.263 4.340 -0.003 0.000 0.210 35 L C 1.039 177.824 176.870 -0.142 0.000 1.092 35 L CA 1.125 55.680 54.840 -0.475 0.000 0.759 35 L CB -0.305 41.235 42.059 -0.865 0.000 0.903 35 L HN 0.422 nan 8.230 nan 0.000 0.435 36 Q N -1.960 117.853 119.800 0.021 0.000 2.687 36 Q HA 0.290 4.628 4.340 -0.003 0.000 0.295 36 Q C -0.836 175.184 176.000 0.033 0.000 0.920 36 Q CA -0.887 54.970 55.803 0.090 0.000 0.766 36 Q CB 1.290 30.100 28.738 0.120 0.000 1.467 36 Q HN -0.099 nan 8.270 nan 0.000 0.415 37 K N -0.241 120.123 120.400 -0.060 0.000 2.353 37 K HA 0.224 4.542 4.320 -0.003 0.000 0.195 37 K C -0.426 175.889 176.600 -0.476 0.000 1.031 37 K CA 0.322 56.409 56.287 -0.333 0.000 1.079 37 K CB 0.389 32.621 32.500 -0.446 0.000 0.857 37 K HN 0.456 nan 8.250 nan 0.000 0.535 38 H N -0.067 118.991 119.070 -0.021 0.000 2.768 38 H HA 0.164 4.718 4.556 -0.003 0.000 0.371 38 H C -0.466 174.865 175.328 0.005 0.000 1.151 38 H CA -0.973 55.079 56.048 0.006 0.000 1.165 38 H CB 1.049 30.776 29.762 -0.059 0.000 1.722 38 H HN 0.145 nan 8.280 nan 0.000 0.543 39 H N 0.492 119.652 119.070 0.151 0.000 2.822 39 H HA 0.502 5.056 4.556 -0.003 0.000 0.373 39 H C 0.615 175.987 175.328 0.073 0.000 1.223 39 H CA -0.036 56.096 56.048 0.140 0.000 1.436 39 H CB 0.456 30.338 29.762 0.200 0.000 1.439 39 H HN 0.958 nan 8.280 nan 0.000 0.618 40 G N 0.259 109.049 108.800 -0.016 0.000 2.484 40 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.685 40 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.685 40 G C -3.164 171.268 174.900 -0.781 0.000 1.294 40 G CA -0.774 43.998 45.100 -0.547 0.000 0.879 40 G HN 0.762 nan 8.290 nan 0.000 0.646 41 P HA 0.161 nan 4.420 nan 0.000 0.267 41 P C -1.743 175.191 177.300 -0.610 0.000 1.201 41 P CA -0.514 61.905 63.100 -1.135 0.000 0.775 41 P CB 1.027 32.321 31.700 -0.676 0.000 0.854 42 P HA -0.014 nan 4.420 nan 0.000 0.234 42 P C 0.977 177.978 177.300 -0.499 0.000 1.175 42 P CA 1.243 64.025 63.100 -0.529 0.000 0.801 42 P CB -0.006 31.436 31.700 -0.431 0.000 0.891 43 H N -2.691 116.278 119.070 -0.169 0.000 2.525 43 H HA 0.020 4.574 4.556 -0.003 0.000 0.275 43 H C 0.606 176.093 175.328 0.266 0.000 0.984 43 H CA 0.603 56.697 56.048 0.077 0.000 1.264 43 H CB -0.182 29.592 29.762 0.020 0.000 1.432 43 H HN -0.052 nan 8.280 nan 0.000 0.549 44 Y N -1.079 119.355 120.300 0.224 0.000 2.750 44 Y HA -0.412 4.136 4.550 -0.003 0.000 0.477 44 Y C 1.449 177.499 175.900 0.250 0.000 1.138 44 Y CA 0.285 58.521 58.100 0.225 0.000 2.829 44 Y CB -1.755 36.872 38.460 0.279 0.000 1.073 44 Y HN 0.311 nan 8.280 nan 0.000 0.590 45 A N 1.875 124.965 122.820 0.450 0.000 2.425 45 A HA 0.688 5.006 4.320 -0.003 0.000 0.242 45 A C 0.535 178.235 177.584 0.193 0.000 1.077 45 A CA 0.738 52.952 52.037 0.294 0.000 0.781 45 A CB 0.252 19.440 19.000 0.314 0.000 1.020 45 A HN 1.406 nan 8.150 nan 0.000 0.494 46 A N 0.540 123.434 122.820 0.122 0.000 2.594 46 A HA 0.611 4.929 4.320 -0.003 0.000 0.307 46 A C -0.661 176.926 177.584 0.005 0.000 1.203 46 A CA -0.587 51.489 52.037 0.064 0.000 0.644 46 A CB -0.153 18.888 19.000 0.069 0.000 1.349 46 A HN 1.877 nan 8.150 nan 0.000 0.510 47 L N 0.966 122.148 121.223 -0.069 0.000 2.601 47 L HA 0.415 4.753 4.340 -0.003 0.000 0.277 47 L C 1.238 177.969 176.870 -0.231 0.000 1.219 47 L CA 2.703 57.436 54.840 -0.179 0.000 0.915 47 L CB -0.119 41.693 42.059 -0.411 0.000 1.160 47 L HN 2.067 nan 8.230 nan 0.000 0.494 48 G N 1.998 110.569 108.800 -0.382 0.000 2.307 48 G HA2 0.171 4.129 3.960 -0.003 0.000 0.210 48 G HA3 0.171 4.129 3.960 -0.003 0.000 0.210 48 G C 1.026 175.846 174.900 -0.133 0.000 1.005 48 G CA 0.042 44.856 45.100 -0.477 0.000 0.634 48 G HN 2.156 nan 8.290 nan 0.000 0.496 49 G N -1.749 107.025 108.800 -0.044 0.000 2.655 49 G HA2 0.221 4.179 3.960 -0.003 0.000 0.680 49 G HA3 0.221 4.179 3.960 -0.003 0.000 0.680 49 G C 0.623 175.564 174.900 0.068 0.000 1.302 49 G CA 0.572 45.687 45.100 0.025 0.000 0.872 49 G HN 1.192 nan 8.290 nan 0.000 0.540 50 T N -0.417 114.196 114.554 0.098 0.000 2.720 50 T HA -0.213 4.135 4.350 -0.003 0.000 0.268 50 T C 2.527 177.265 174.700 0.064 0.000 1.037 50 T CA 2.628 64.797 62.100 0.115 0.000 1.144 50 T CB -0.506 68.452 68.868 0.150 0.000 0.864 50 T HN 1.113 nan 8.240 nan 0.000 0.444 51 c N 0.960 119.596 118.600 0.061 0.000 2.436 51 c HA -0.036 4.532 4.570 -0.003 0.000 0.277 51 c C 2.750 176.835 174.090 -0.008 0.000 1.241 51 c CA 0.565 56.916 56.329 0.038 0.000 1.721 51 c CB -1.203 41.339 42.510 0.054 0.000 2.043 51 c HN 0.370 nan 8.230 nan 0.000 0.472 52 V N 1.955 121.881 119.914 0.019 0.000 2.427 52 V HA -0.151 3.967 4.120 -0.003 0.000 0.248 52 V C 2.275 178.340 176.094 -0.049 0.000 1.051 52 V CA 2.326 64.635 62.300 0.015 0.000 1.048 52 V CB -0.654 31.244 31.823 0.126 0.000 0.666 52 V HN 0.605 nan 8.190 nan 0.000 0.456 53 N N 0.138 118.821 118.700 -0.029 0.000 2.420 53 N HA 0.015 4.753 4.740 -0.003 0.000 0.185 53 N C 1.084 176.478 175.510 -0.194 0.000 1.033 53 N CA 1.696 54.724 53.050 -0.036 0.000 0.879 53 N CB 0.625 39.183 38.487 0.118 0.000 1.071 53 N HN 0.502 nan 8.380 nan 0.000 0.437 54 V N -2.210 117.585 119.914 -0.198 0.000 2.771 54 V HA 0.734 4.852 4.120 -0.003 0.000 0.355 54 V C 0.332 176.244 176.094 -0.303 0.000 1.289 54 V CA -0.338 61.679 62.300 -0.471 0.000 1.231 54 V CB 0.508 32.360 31.823 0.049 0.000 1.396 54 V HN 0.205 nan 8.190 nan 0.000 0.628 55 G N -0.176 108.463 108.800 -0.268 0.000 3.433 55 G HA2 0.195 4.153 3.960 -0.003 0.000 0.173 55 G HA3 0.195 4.153 3.960 -0.003 0.000 0.173 55 G C 0.896 175.801 174.900 0.008 0.000 1.196 55 G CA 0.632 45.740 45.100 0.012 0.000 1.062 55 G HN 0.337 nan 8.290 nan 0.000 0.699 56 c N 0.273 118.890 118.600 0.028 0.000 2.376 56 c HA -0.049 4.519 4.570 -0.003 0.000 0.275 56 c C 2.835 176.863 174.090 -0.104 0.000 1.200 56 c CA 1.062 57.382 56.329 -0.016 0.000 1.756 56 c CB -1.512 40.999 42.510 0.002 0.000 2.050 56 c HN 0.246 nan 8.230 nan 0.000 0.460 57 V N 2.845 122.693 119.914 -0.110 0.000 2.270 57 V HA -0.126 3.992 4.120 -0.003 0.000 0.245 57 V C 0.422 176.414 176.094 -0.170 0.000 1.043 57 V CA 2.679 64.896 62.300 -0.139 0.000 1.014 57 V CB -1.825 29.929 31.823 -0.115 0.000 0.645 57 V HN 0.427 nan 8.190 nan 0.000 0.447 58 P HA -0.178 nan 4.420 nan 0.000 0.219 58 P C 1.619 178.893 177.300 -0.044 0.000 1.150 58 P CA 1.353 64.335 63.100 -0.196 0.000 0.814 58 P CB -0.118 31.337 31.700 -0.409 0.000 0.787 59 K N 1.427 121.850 120.400 0.038 0.000 2.063 59 K HA -0.199 4.119 4.320 -0.003 0.000 0.208 59 K C 2.088 178.567 176.600 -0.202 0.000 1.048 59 K CA 1.850 58.126 56.287 -0.018 0.000 0.928 59 K CB -0.459 32.043 32.500 0.004 0.000 0.713 59 K HN -0.104 nan 8.250 nan 0.000 0.442 60 K N 0.991 121.233 120.400 -0.264 0.000 2.057 60 K HA -0.010 4.308 4.320 -0.003 0.000 0.206 60 K C 2.272 178.736 176.600 -0.227 0.000 1.050 60 K CA 1.085 57.153 56.287 -0.366 0.000 0.935 60 K CB -0.236 32.004 32.500 -0.433 0.000 0.715 60 K HN 0.210 nan 8.250 nan 0.000 0.439 61 L N -0.158 120.962 121.223 -0.171 0.000 2.093 61 L HA -0.138 4.200 4.340 -0.003 0.000 0.208 61 L C 2.446 179.251 176.870 -0.108 0.000 1.085 61 L CA 1.246 56.014 54.840 -0.121 0.000 0.755 61 L CB -0.334 41.651 42.059 -0.123 0.000 0.904 61 L HN 0.249 nan 8.230 nan 0.000 0.435 62 M N -1.140 118.366 119.600 -0.156 0.000 2.099 62 M HA -0.164 4.314 4.480 -0.003 0.000 0.262 62 M C 2.321 178.557 176.300 -0.106 0.000 1.067 62 M CA 1.321 56.508 55.300 -0.187 0.000 1.124 62 M CB -0.378 32.041 32.600 -0.301 0.000 1.353 62 M HN 0.004 nan 8.290 nan 0.000 0.410 63 V N 0.231 120.056 119.914 -0.149 0.000 2.469 63 V HA -0.270 3.848 4.120 -0.003 0.000 0.251 63 V C 2.298 178.376 176.094 -0.027 0.000 1.064 63 V CA 2.208 64.456 62.300 -0.087 0.000 1.066 63 V CB -1.072 30.692 31.823 -0.098 0.000 0.667 63 V HN 0.535 nan 8.190 nan 0.000 0.461 64 T N 0.148 114.677 114.554 -0.041 0.000 2.777 64 T HA -0.094 4.254 4.350 -0.003 0.000 0.266 64 T C 1.911 176.661 174.700 0.085 0.000 1.040 64 T CA 1.474 63.556 62.100 -0.029 0.000 1.141 64 T CB -0.556 68.305 68.868 -0.012 0.000 0.868 64 T HN 0.626 nan 8.240 nan 0.000 0.444 65 G N 1.087 110.008 108.800 0.201 0.000 2.418 65 G HA2 -0.045 3.913 3.960 -0.003 0.000 0.217 65 G HA3 -0.045 3.913 3.960 -0.003 0.000 0.217 65 G C 1.826 176.973 174.900 0.413 0.000 1.158 65 G CA 0.854 46.199 45.100 0.409 0.000 0.771 65 G HN 0.568 nan 8.290 nan 0.000 0.545 66 A N 0.989 123.999 122.820 0.317 0.000 1.972 66 A HA -0.084 4.234 4.320 -0.003 0.000 0.219 66 A C 2.217 179.843 177.584 0.071 0.000 1.169 66 A CA 1.617 53.782 52.037 0.214 0.000 0.635 66 A CB -0.470 18.633 19.000 0.171 0.000 0.810 66 A HN 0.385 nan 8.150 nan 0.000 0.446 67 N N -1.226 117.474 118.700 0.001 0.000 2.289 67 N HA -0.161 4.577 4.740 -0.003 0.000 0.184 67 N C 1.272 176.707 175.510 -0.124 0.000 1.016 67 N CA 1.369 54.356 53.050 -0.105 0.000 0.872 67 N CB -0.306 38.050 38.487 -0.219 0.000 0.973 67 N HN 0.661 nan 8.380 nan 0.000 0.433 68 Y N 1.035 121.324 120.300 -0.017 0.000 2.483 68 Y HA -0.092 4.456 4.550 -0.003 0.000 0.291 68 Y C 2.471 178.343 175.900 -0.046 0.000 1.143 68 Y CA 0.551 58.629 58.100 -0.036 0.000 1.289 68 Y CB -0.341 38.095 38.460 -0.039 0.000 0.983 68 Y HN 0.094 nan 8.280 nan 0.000 0.556 69 M N 0.336 119.974 119.600 0.064 0.000 2.065 69 M HA -0.263 4.215 4.480 -0.003 0.000 0.259 69 M C 1.438 177.762 176.300 0.040 0.000 1.071 69 M CA 2.307 57.618 55.300 0.018 0.000 1.109 69 M CB -0.149 32.442 32.600 -0.014 0.000 1.313 69 M HN 0.064 nan 8.290 nan 0.000 0.408 70 D N 0.159 120.579 120.400 0.033 0.000 2.104 70 D HA -0.177 4.461 4.640 -0.003 0.000 0.194 70 D C 2.100 178.427 176.300 0.046 0.000 0.994 70 D CA 2.402 56.426 54.000 0.041 0.000 0.830 70 D CB -0.542 40.272 40.800 0.024 0.000 0.959 70 D HN 0.637 nan 8.370 nan 0.000 0.452 71 T N -1.558 113.010 114.554 0.025 0.000 2.915 71 T HA -0.044 4.304 4.350 -0.003 0.000 0.269 71 T C 2.109 176.840 174.700 0.052 0.000 1.071 71 T CA 0.490 62.604 62.100 0.023 0.000 1.132 71 T CB -0.396 68.452 68.868 -0.034 0.000 0.878 71 T HN 0.133 nan 8.240 nan 0.000 0.479 72 I N 0.749 121.361 120.570 0.071 0.000 2.353 72 I HA -0.005 4.163 4.170 -0.003 0.000 0.248 72 I C 3.026 179.195 176.117 0.087 0.000 1.119 72 I CA 1.008 62.350 61.300 0.070 0.000 1.417 72 I CB -0.270 37.767 38.000 0.062 0.000 1.078 72 I HN 0.227 nan 8.210 nan 0.000 0.421 73 R N 1.388 121.938 120.500 0.084 0.000 2.061 73 R HA -0.188 4.150 4.340 -0.003 0.000 0.230 73 R C 2.025 178.402 176.300 0.128 0.000 1.140 73 R CA 1.807 57.964 56.100 0.096 0.000 0.940 73 R CB -0.256 30.095 30.300 0.085 0.000 0.839 73 R HN 0.300 nan 8.270 nan 0.000 0.429 74 E N 0.537 120.820 120.200 0.138 0.000 2.267 74 E HA -0.156 4.192 4.350 -0.003 0.000 0.197 74 E C 1.782 178.564 176.600 0.303 0.000 0.998 74 E CA 1.403 57.926 56.400 0.206 0.000 0.830 74 E CB -0.012 29.811 29.700 0.204 0.000 0.751 74 E HN 0.518 nan 8.360 nan 0.000 0.491 75 S N 0.299 116.143 115.700 0.240 0.000 2.507 75 S HA -0.009 4.459 4.470 -0.003 0.000 0.235 75 S C 2.000 176.866 174.600 0.444 0.000 0.988 75 S CA 0.587 58.982 58.200 0.326 0.000 0.944 75 S CB 0.069 63.360 63.200 0.152 0.000 0.762 75 S HN 0.289 nan 8.310 nan 0.000 0.526 76 A N 2.062 125.062 122.820 0.301 0.000 1.873 76 A HA 0.254 4.572 4.320 -0.003 0.000 0.215 76 A C 2.402 180.088 177.584 0.169 0.000 1.186 76 A CA 1.283 53.451 52.037 0.218 0.000 0.616 76 A CB -1.743 17.340 19.000 0.140 0.000 0.823 76 A HN 0.659 nan 8.150 nan 0.000 0.442 77 G N -1.517 107.361 108.800 0.130 0.000 2.479 77 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.220 77 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.220 77 G C 0.879 175.629 174.900 -0.250 0.000 1.115 77 G CA 0.864 45.903 45.100 -0.103 0.000 0.757 77 G HN 0.459 nan 8.290 nan 0.000 0.560 78 F N 0.512 120.547 119.950 0.141 0.000 2.645 78 F HA 0.394 4.919 4.527 -0.003 0.000 0.300 78 F C 1.761 177.602 175.800 0.068 0.000 1.115 78 F CA -0.005 58.084 58.000 0.150 0.000 1.355 78 F CB 0.396 39.545 39.000 0.248 0.000 1.026 78 F HN 0.180 nan 8.300 nan 0.000 0.536 79 G N -0.710 108.154 108.800 0.106 0.000 2.147 79 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.244 79 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.244 79 G C -0.297 174.451 174.900 -0.253 0.000 1.005 79 G CA -0.563 44.492 45.100 -0.076 0.000 0.713 79 G HN 0.339 nan 8.290 nan 0.000 0.515 80 W N 0.880 122.239 121.300 0.098 0.000 2.331 80 W HA 0.636 5.294 4.660 -0.003 0.000 0.306 80 W C 0.525 177.078 176.519 0.058 0.000 1.162 80 W CA -0.568 56.822 57.345 0.075 0.000 1.232 80 W CB 0.885 30.395 29.460 0.083 0.000 1.235 80 W HN 0.145 nan 8.180 nan 0.000 0.479 81 E N 4.420 124.707 120.200 0.145 0.000 2.158 81 E HA 0.619 4.967 4.350 -0.003 0.000 0.271 81 E C -0.757 175.925 176.600 0.136 0.000 0.911 81 E CA -0.844 55.621 56.400 0.107 0.000 0.767 81 E CB 1.311 31.026 29.700 0.025 0.000 1.120 81 E HN 0.459 nan 8.360 nan 0.000 0.405 82 L N -0.660 120.635 121.223 0.120 0.000 2.671 82 L HA 0.571 4.909 4.340 -0.003 0.000 0.259 82 L C -0.754 176.159 176.870 0.072 0.000 1.021 82 L CA -1.269 53.632 54.840 0.101 0.000 0.871 82 L CB 1.451 43.580 42.059 0.116 0.000 1.472 82 L HN 0.161 nan 8.230 nan 0.000 0.410 83 D N 0.792 121.226 120.400 0.056 0.000 2.367 83 D HA 0.119 4.757 4.640 -0.003 0.000 0.255 83 D C 0.920 177.247 176.300 0.045 0.000 1.300 83 D CA 0.378 54.404 54.000 0.044 0.000 0.959 83 D CB 0.925 41.746 40.800 0.036 0.000 1.064 83 D HN 0.647 nan 8.370 nan 0.000 0.509 84 R N 2.045 122.574 120.500 0.048 0.000 2.115 84 R HA -0.093 4.245 4.340 -0.003 0.000 0.230 84 R C 1.745 178.067 176.300 0.036 0.000 1.111 84 R CA 0.984 57.111 56.100 0.047 0.000 0.976 84 R CB 0.302 30.634 30.300 0.053 0.000 0.870 84 R HN 0.432 nan 8.270 nan 0.000 0.445 85 E N -0.187 120.032 120.200 0.032 0.000 2.347 85 E HA -0.106 4.242 4.350 -0.003 0.000 0.196 85 E C 1.421 178.036 176.600 0.024 0.000 1.008 85 E CA 1.179 57.595 56.400 0.026 0.000 0.852 85 E CB -0.070 29.644 29.700 0.024 0.000 0.783 85 E HN 0.319 nan 8.360 nan 0.000 0.505 86 S N 0.580 116.295 115.700 0.026 0.000 2.496 86 S HA 0.033 4.501 4.470 -0.003 0.000 0.224 86 S C 1.088 175.702 174.600 0.023 0.000 0.996 86 S CA -0.267 57.948 58.200 0.024 0.000 0.927 86 S CB -0.325 62.890 63.200 0.024 0.000 0.774 86 S HN 0.023 nan 8.310 nan 0.000 0.524 87 V N 3.705 123.633 119.914 0.023 0.000 2.557 87 V HA 0.250 4.369 4.120 -0.003 0.000 0.301 87 V C 0.191 176.294 176.094 0.016 0.000 1.026 87 V CA 0.312 62.622 62.300 0.018 0.000 1.137 87 V CB -0.252 31.581 31.823 0.017 0.000 0.917 87 V HN 0.417 nan 8.190 nan 0.000 0.484 88 R N 5.160 125.670 120.500 0.017 0.000 2.538 88 R HA 0.485 4.823 4.340 -0.003 0.000 0.292 88 R C -2.496 173.822 176.300 0.030 0.000 1.008 88 R CA -1.693 54.423 56.100 0.026 0.000 0.896 88 R CB 1.752 32.076 30.300 0.039 0.000 1.187 88 R HN 0.573 nan 8.270 nan 0.000 0.440 89 P HA 0.238 nan 4.420 nan 0.000 0.280 89 P C -0.700 176.731 177.300 0.219 0.000 1.244 89 P CA -0.415 62.721 63.100 0.060 0.000 0.784 89 P CB 0.895 32.523 31.700 -0.120 0.000 0.913 90 N N 2.781 121.655 118.700 0.290 0.000 2.626 90 N HA 0.026 4.764 4.740 -0.003 0.000 0.242 90 N C 0.817 176.544 175.510 0.361 0.000 1.005 90 N CA -0.692 52.524 53.050 0.278 0.000 0.905 90 N CB 0.131 38.713 38.487 0.158 0.000 1.128 90 N HN 0.573 nan 8.380 nan 0.000 0.512 91 W N 4.552 125.973 121.300 0.202 0.000 2.333 91 W HA -0.172 4.486 4.660 -0.003 0.000 0.316 91 W C 1.349 177.859 176.519 -0.014 0.000 1.215 91 W CA 1.327 58.674 57.345 0.004 0.000 1.278 91 W CB 0.060 29.539 29.460 0.033 0.000 1.154 91 W HN 0.534 nan 8.180 nan 0.000 0.486 92 K N 0.581 121.159 120.400 0.297 0.000 2.173 92 K HA -0.234 4.084 4.320 -0.003 0.000 0.207 92 K C 1.996 178.610 176.600 0.024 0.000 1.046 92 K CA 1.968 58.350 56.287 0.158 0.000 0.929 92 K CB -0.334 32.270 32.500 0.174 0.000 0.720 92 K HN 0.169 nan 8.250 nan 0.000 0.453 93 A N 0.671 123.506 122.820 0.025 0.000 1.984 93 A HA -0.034 4.284 4.320 -0.003 0.000 0.214 93 A C 1.885 179.421 177.584 -0.079 0.000 1.173 93 A CA 0.448 52.480 52.037 -0.008 0.000 0.673 93 A CB -0.290 18.725 19.000 0.025 0.000 0.830 93 A HN 0.325 nan 8.150 nan 0.000 0.453 94 L N 0.351 121.486 121.223 -0.148 0.000 1.970 94 L HA -0.150 4.188 4.340 -0.003 0.000 0.212 94 L C 2.041 178.717 176.870 -0.324 0.000 1.071 94 L CA 1.941 56.622 54.840 -0.264 0.000 0.751 94 L CB -0.534 41.218 42.059 -0.511 0.000 0.889 94 L HN 0.305 nan 8.230 nan 0.000 0.432 95 I N 0.409 120.705 120.570 -0.456 0.000 2.248 95 I HA -0.289 3.879 4.170 -0.003 0.000 0.248 95 I C 2.722 178.737 176.117 -0.171 0.000 1.107 95 I CA 1.513 62.593 61.300 -0.368 0.000 1.373 95 I CB -2.159 35.623 38.000 -0.362 0.000 1.055 95 I HN 0.429 nan 8.210 nan 0.000 0.418 96 A N 0.959 123.714 122.820 -0.109 0.000 1.858 96 A HA -0.136 4.182 4.320 -0.003 0.000 0.216 96 A C 2.625 180.176 177.584 -0.054 0.000 1.190 96 A CA 2.262 54.274 52.037 -0.042 0.000 0.617 96 A CB -0.950 18.039 19.000 -0.019 0.000 0.827 96 A HN 0.408 nan 8.150 nan 0.000 0.443 97 A N -0.164 122.608 122.820 -0.079 0.000 1.865 97 A HA -0.229 4.089 4.320 -0.003 0.000 0.217 97 A C 2.199 179.726 177.584 -0.094 0.000 1.191 97 A CA 2.233 54.224 52.037 -0.076 0.000 0.623 97 A CB -0.553 18.398 19.000 -0.081 0.000 0.826 97 A HN 0.428 nan 8.150 nan 0.000 0.444 98 K N -0.085 120.233 120.400 -0.137 0.000 2.074 98 K HA -0.220 4.098 4.320 -0.003 0.000 0.209 98 K C 1.604 178.103 176.600 -0.167 0.000 1.048 98 K CA 1.979 58.167 56.287 -0.166 0.000 0.926 98 K CB -0.486 31.886 32.500 -0.214 0.000 0.713 98 K HN 0.460 nan 8.250 nan 0.000 0.444 99 N N 1.317 119.952 118.700 -0.108 0.000 2.120 99 N HA -0.160 4.578 4.740 -0.003 0.000 0.188 99 N C 1.749 177.266 175.510 0.012 0.000 1.024 99 N CA 1.127 54.168 53.050 -0.016 0.000 0.852 99 N CB -0.212 38.372 38.487 0.162 0.000 1.003 99 N HN 0.352 nan 8.380 nan 0.000 0.424 100 K N 0.778 121.178 120.400 0.001 0.000 2.097 100 K HA 0.007 4.325 4.320 -0.003 0.000 0.205 100 K C 1.879 178.466 176.600 -0.023 0.000 1.050 100 K CA 1.143 57.435 56.287 0.009 0.000 0.938 100 K CB -0.041 32.456 32.500 -0.005 0.000 0.718 100 K HN 0.083 nan 8.250 nan 0.000 0.442 101 A N 0.706 123.486 122.820 -0.067 0.000 1.877 101 A HA -0.098 4.220 4.320 -0.003 0.000 0.216 101 A C 2.233 179.755 177.584 -0.104 0.000 1.186 101 A CA 1.638 53.623 52.037 -0.086 0.000 0.620 101 A CB -0.662 18.275 19.000 -0.106 0.000 0.822 101 A HN 0.165 nan 8.150 nan 0.000 0.443 102 V N 0.114 119.922 119.914 -0.176 0.000 2.358 102 V HA -0.213 3.905 4.120 -0.003 0.000 0.246 102 V C 2.781 178.833 176.094 -0.070 0.000 1.047 102 V CA 2.305 64.467 62.300 -0.231 0.000 1.035 102 V CB -0.869 30.636 31.823 -0.531 0.000 0.658 102 V HN 0.563 nan 8.190 nan 0.000 0.452 103 S N 0.805 116.535 115.700 0.050 0.000 2.382 103 S HA -0.146 4.322 4.470 -0.003 0.000 0.228 103 S C 2.105 176.792 174.600 0.145 0.000 1.027 103 S CA 1.359 59.714 58.200 0.259 0.000 0.991 103 S CB -0.775 62.594 63.200 0.283 0.000 0.823 103 S HN 0.693 nan 8.310 nan 0.000 0.469 104 G N 1.549 110.380 108.800 0.051 0.000 2.442 104 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.219 104 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.219 104 G C 1.318 176.198 174.900 -0.033 0.000 1.141 104 G CA 0.715 45.820 45.100 0.008 0.000 0.763 104 G HN 0.506 nan 8.290 nan 0.000 0.554 105 I N 0.526 121.065 120.570 -0.050 0.000 2.286 105 I HA -0.108 4.060 4.170 -0.003 0.000 0.245 105 I C 2.522 178.599 176.117 -0.066 0.000 1.104 105 I CA 0.876 62.099 61.300 -0.128 0.000 1.397 105 I CB -0.373 37.564 38.000 -0.106 0.000 1.072 105 I HN 0.171 nan 8.210 nan 0.000 0.417 106 N N 0.904 119.652 118.700 0.079 0.000 2.061 106 N HA -0.234 4.504 4.740 -0.003 0.000 0.193 106 N C 1.295 176.827 175.510 0.037 0.000 1.030 106 N CA 1.624 54.743 53.050 0.115 0.000 0.856 106 N CB -0.105 38.418 38.487 0.060 0.000 1.023 106 N HN 0.278 nan 8.380 nan 0.000 0.424 107 D N -0.321 120.110 120.400 0.052 0.000 2.219 107 D HA -0.102 4.536 4.640 -0.003 0.000 0.205 107 D C 2.110 178.413 176.300 0.005 0.000 0.970 107 D CA 0.894 54.929 54.000 0.057 0.000 0.851 107 D CB -0.321 40.532 40.800 0.088 0.000 0.943 107 D HN 0.300 nan 8.370 nan 0.000 0.488 108 S N -0.703 114.954 115.700 -0.072 0.000 2.428 108 S HA -0.150 4.318 4.470 -0.003 0.000 0.230 108 S C 2.001 176.534 174.600 -0.111 0.000 1.014 108 S CA 0.330 58.449 58.200 -0.136 0.000 0.957 108 S CB -0.494 62.553 63.200 -0.255 0.000 0.784 108 S HN 0.140 nan 8.310 nan 0.000 0.499 109 Y N 2.335 122.620 120.300 -0.025 0.000 2.200 109 Y HA 0.065 4.613 4.550 -0.003 0.000 0.290 109 Y C 2.594 178.568 175.900 0.123 0.000 1.137 109 Y CA 1.044 59.157 58.100 0.021 0.000 1.163 109 Y CB -0.650 37.809 38.460 -0.000 0.000 0.988 109 Y HN 0.412 nan 8.280 nan 0.000 0.518 110 E N -0.870 119.443 120.200 0.189 0.000 2.085 110 E HA -0.190 4.159 4.350 -0.003 0.000 0.194 110 E C 2.520 179.235 176.600 0.192 0.000 0.994 110 E CA 0.993 57.474 56.400 0.135 0.000 0.801 110 E CB -0.546 29.158 29.700 0.008 0.000 0.743 110 E HN 0.544 nan 8.360 nan 0.000 0.453 111 G N 1.517 110.387 108.800 0.117 0.000 2.440 111 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.218 111 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.218 111 G C 1.534 176.503 174.900 0.115 0.000 1.154 111 G CA 0.935 46.090 45.100 0.091 0.000 0.767 111 G HN 0.176 nan 8.290 nan 0.000 0.552 112 M N -0.714 118.948 119.600 0.104 0.000 2.108 112 M HA -0.033 4.445 4.480 -0.003 0.000 0.261 112 M C 2.281 178.650 176.300 0.116 0.000 1.066 112 M CA 1.528 56.869 55.300 0.068 0.000 1.107 112 M CB -0.235 32.342 32.600 -0.040 0.000 1.356 112 M HN 0.212 nan 8.290 nan 0.000 0.406 113 F N 0.490 120.541 119.950 0.167 0.000 2.102 113 F HA -0.132 4.393 4.527 -0.003 0.000 0.298 113 F C 2.663 178.545 175.800 0.135 0.000 1.105 113 F CA 1.746 59.846 58.000 0.167 0.000 1.239 113 F CB -0.828 38.245 39.000 0.121 0.000 0.991 113 F HN 0.263 nan 8.300 nan 0.000 0.474 114 A N -1.050 121.923 122.820 0.256 0.000 1.969 114 A HA -0.184 4.134 4.320 -0.003 0.000 0.218 114 A C 1.878 179.538 177.584 0.125 0.000 1.169 114 A CA 1.789 53.924 52.037 0.164 0.000 0.635 114 A CB -0.681 18.393 19.000 0.122 0.000 0.810 114 A HN 0.319 nan 8.150 nan 0.000 0.445 115 D N -0.349 120.130 120.400 0.133 0.000 2.349 115 D HA 0.022 4.660 4.640 -0.003 0.000 0.224 115 D C -0.423 175.944 176.300 0.112 0.000 1.029 115 D CA 0.646 54.718 54.000 0.120 0.000 0.879 115 D CB 0.145 41.030 40.800 0.142 0.000 0.906 115 D HN 0.317 nan 8.370 nan 0.000 0.528 116 T N 0.561 115.169 114.554 0.090 0.000 2.840 116 T HA 0.240 4.588 4.350 -0.003 0.000 0.287 116 T C -0.202 174.482 174.700 -0.026 0.000 0.991 116 T CA -0.705 61.382 62.100 -0.022 0.000 0.964 116 T CB 2.392 71.203 68.868 -0.096 0.000 0.954 116 T HN -0.092 nan 8.240 nan 0.000 0.438 117 E N 1.251 121.415 120.200 -0.060 0.000 2.376 117 E HA 0.390 4.738 4.350 -0.003 0.000 0.266 117 E C 1.264 177.837 176.600 -0.044 0.000 1.009 117 E CA 0.568 56.948 56.400 -0.034 0.000 0.902 117 E CB 0.483 30.154 29.700 -0.047 0.000 0.972 117 E HN 0.998 nan 8.360 nan 0.000 0.439 118 G N 3.083 111.891 108.800 0.013 0.000 2.267 118 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.257 118 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.257 118 G C 0.148 175.106 174.900 0.097 0.000 0.998 118 G CA -0.181 44.942 45.100 0.038 0.000 0.620 118 G HN 0.494 nan 8.290 nan 0.000 0.529 119 L N 2.724 123.999 121.223 0.087 0.000 2.255 119 L HA 0.600 4.938 4.340 -0.003 0.000 0.289 119 L C 0.661 177.751 176.870 0.367 0.000 1.046 119 L CA 0.368 55.308 54.840 0.167 0.000 0.816 119 L CB 1.056 43.117 42.059 0.003 0.000 1.197 119 L HN 0.415 nan 8.230 nan 0.000 0.427 120 T N 0.977 115.812 114.554 0.469 0.000 2.893 120 T HA 0.444 4.792 4.350 -0.003 0.000 0.291 120 T C -0.745 174.255 174.700 0.500 0.000 1.028 120 T CA -0.626 61.762 62.100 0.479 0.000 0.995 120 T CB 1.928 71.025 68.868 0.382 0.000 1.051 120 T HN 0.276 nan 8.240 nan 0.000 0.470 121 F N 2.375 122.320 119.950 -0.009 0.000 2.421 121 F HA 0.532 5.057 4.527 -0.003 0.000 0.337 121 F C -0.067 175.629 175.800 -0.174 0.000 1.105 121 F CA -0.654 57.204 58.000 -0.237 0.000 1.049 121 F CB 1.027 39.569 39.000 -0.762 0.000 1.139 121 F HN 0.690 nan 8.300 nan 0.000 0.479 122 H N 5.187 123.675 119.070 -0.969 0.000 2.744 122 H HA 0.176 4.730 4.556 -0.003 0.000 0.339 122 H C -1.044 173.787 175.328 -0.830 0.000 1.004 122 H CA -0.871 54.806 56.048 -0.617 0.000 1.257 122 H CB 1.957 31.499 29.762 -0.368 0.000 1.552 122 H HN 0.562 nan 8.280 nan 0.000 0.522 123 Q N 1.990 121.558 119.800 -0.387 0.000 2.267 123 Q HA 0.499 4.837 4.340 -0.003 0.000 0.255 123 Q C -0.104 175.803 176.000 -0.156 0.000 0.923 123 Q CA -0.284 55.373 55.803 -0.243 0.000 0.925 123 Q CB 1.312 30.049 28.738 -0.002 0.000 1.195 123 Q HN 1.012 nan 8.270 nan 0.000 0.417 124 G N 1.950 110.630 108.800 -0.200 0.000 2.369 124 G HA2 0.017 3.975 3.960 -0.003 0.000 0.307 124 G HA3 0.017 3.975 3.960 -0.003 0.000 0.307 124 G C -1.747 173.017 174.900 -0.227 0.000 1.327 124 G CA -1.091 43.938 45.100 -0.118 0.000 0.963 124 G HN 0.429 nan 8.290 nan 0.000 0.590 125 F N 1.393 121.263 119.950 -0.133 0.000 2.438 125 F HA 0.550 5.075 4.527 -0.003 0.000 0.356 125 F C 1.330 177.057 175.800 -0.122 0.000 1.099 125 F CA 0.759 58.673 58.000 -0.142 0.000 1.185 125 F CB 1.657 40.581 39.000 -0.128 0.000 1.115 125 F HN 0.654 nan 8.300 nan 0.000 0.526 126 G N 1.493 110.285 108.800 -0.014 0.000 2.420 126 G HA2 0.661 4.619 3.960 -0.003 0.000 0.284 126 G HA3 0.661 4.619 3.960 -0.003 0.000 0.284 126 G C -1.229 173.671 174.900 -0.000 0.000 1.177 126 G CA -0.308 44.769 45.100 -0.038 0.000 0.841 126 G HN 0.924 nan 8.290 nan 0.000 0.527 127 A N 1.202 124.014 122.820 -0.013 0.000 2.606 127 A HA 0.717 5.035 4.320 -0.003 0.000 0.293 127 A C -0.857 176.715 177.584 -0.020 0.000 1.082 127 A CA -0.690 51.341 52.037 -0.010 0.000 0.685 127 A CB 1.092 20.090 19.000 -0.003 0.000 1.284 127 A HN 0.692 nan 8.150 nan 0.000 0.408 128 L N 1.192 122.404 121.223 -0.019 0.000 2.307 128 L HA 0.414 4.752 4.340 -0.003 0.000 0.282 128 L C 1.308 178.171 176.870 -0.011 0.000 1.051 128 L CA -0.221 54.608 54.840 -0.018 0.000 0.804 128 L CB 1.681 43.727 42.059 -0.022 0.000 1.197 128 L HN 1.097 nan 8.230 nan 0.000 0.431 129 Q N 1.333 121.131 119.800 -0.004 0.000 2.324 129 Q HA 0.021 4.359 4.340 -0.003 0.000 0.207 129 Q C -0.549 175.456 176.000 0.007 0.000 0.928 129 Q CA 0.633 56.438 55.803 0.003 0.000 0.890 129 Q CB 0.728 29.472 28.738 0.010 0.000 1.001 129 Q HN 0.876 nan 8.270 nan 0.000 0.517 130 D N -1.487 118.919 120.400 0.009 0.000 2.809 130 D HA -0.083 4.555 4.640 -0.003 0.000 0.336 130 D C -0.365 175.932 176.300 -0.005 0.000 1.367 130 D CA -0.305 53.703 54.000 0.013 0.000 0.815 130 D CB -0.695 40.127 40.800 0.037 0.000 1.381 130 D HN 0.090 nan 8.370 nan 0.000 0.471 131 N N -0.549 118.139 118.700 -0.021 0.000 2.626 131 N HA -0.147 4.591 4.740 -0.003 0.000 0.193 131 N C 0.043 175.330 175.510 -0.371 0.000 1.213 131 N CA 0.991 53.953 53.050 -0.148 0.000 0.914 131 N CB -0.566 37.824 38.487 -0.162 0.000 0.994 131 N HN 0.498 nan 8.380 nan 0.000 0.447 132 H N -1.620 117.451 119.070 0.003 0.000 3.367 132 H HA 0.211 4.765 4.556 -0.003 0.000 0.257 132 H C -0.466 174.874 175.328 0.020 0.000 1.201 132 H CA -0.152 55.901 56.048 0.009 0.000 1.102 132 H CB 0.979 30.741 29.762 0.000 0.000 1.656 132 H HN 0.108 nan 8.280 nan 0.000 0.662 133 T N 1.818 116.423 114.554 0.084 0.000 2.890 133 T HA 0.339 4.687 4.350 -0.003 0.000 0.295 133 T C -0.063 174.646 174.700 0.016 0.000 0.993 133 T CA -0.420 61.716 62.100 0.059 0.000 0.979 133 T CB 2.521 71.422 68.868 0.055 0.000 0.967 133 T HN -0.153 nan 8.240 nan 0.000 0.441 134 V N 5.118 125.030 119.914 -0.003 0.000 2.370 134 V HA 0.436 4.554 4.120 -0.003 0.000 0.283 134 V C 0.028 176.101 176.094 -0.036 0.000 1.023 134 V CA -0.825 61.453 62.300 -0.037 0.000 0.857 134 V CB 1.158 32.931 31.823 -0.083 0.000 0.985 134 V HN 0.745 nan 8.190 nan 0.000 0.443 135 L N 5.159 126.366 121.223 -0.026 0.000 2.357 135 L HA 0.576 4.914 4.340 -0.003 0.000 0.273 135 L C -0.425 176.430 176.870 -0.024 0.000 1.080 135 L CA -0.680 54.151 54.840 -0.016 0.000 0.803 135 L CB 1.642 43.697 42.059 -0.005 0.000 1.174 135 L HN 0.330 nan 8.230 nan 0.000 0.443 136 V N 3.551 123.456 119.914 -0.016 0.000 2.326 136 V HA 0.413 4.531 4.120 -0.003 0.000 0.281 136 V C 0.117 176.223 176.094 0.020 0.000 1.015 136 V CA -0.616 61.675 62.300 -0.014 0.000 0.823 136 V CB 1.084 32.889 31.823 -0.030 0.000 1.009 136 V HN 0.719 nan 8.190 nan 0.000 0.436 137 R N 2.376 122.908 120.500 0.052 0.000 2.674 137 R HA 0.387 4.725 4.340 -0.003 0.000 0.266 137 R C 1.090 177.455 176.300 0.109 0.000 1.016 137 R CA -0.653 55.480 56.100 0.056 0.000 1.062 137 R CB 1.613 31.925 30.300 0.020 0.000 1.142 137 R HN 0.850 nan 8.270 nan 0.000 0.517 138 E N -0.177 120.065 120.200 0.070 0.000 2.358 138 E HA -0.036 4.312 4.350 -0.003 0.000 0.195 138 E C 0.212 176.891 176.600 0.131 0.000 1.010 138 E CA 0.335 56.797 56.400 0.104 0.000 0.856 138 E CB 0.283 30.017 29.700 0.057 0.000 0.795 138 E HN 0.450 nan 8.360 nan 0.000 0.504 139 S N -1.128 114.544 115.700 -0.046 0.000 2.776 139 S HA 0.648 5.116 4.470 -0.003 0.000 0.292 139 S C 0.492 174.495 174.600 -0.996 0.000 1.187 139 S CA -0.460 57.482 58.200 -0.430 0.000 0.834 139 S CB 1.198 64.238 63.200 -0.266 0.000 1.199 139 S HN 0.079 nan 8.310 nan 0.000 0.514 140 A N 0.057 121.988 122.820 -1.482 0.000 2.208 140 A HA 0.208 4.526 4.320 -0.003 0.000 0.209 140 A C 0.729 178.039 177.584 -0.457 0.000 1.161 140 A CA 0.448 51.831 52.037 -1.090 0.000 0.782 140 A CB -0.760 17.690 19.000 -0.917 0.000 0.816 140 A HN 0.793 nan 8.150 nan 0.000 0.477 141 D N 0.954 121.138 120.400 -0.361 0.000 2.401 141 D HA 0.058 4.696 4.640 -0.003 0.000 0.254 141 D C -1.403 174.808 176.300 -0.148 0.000 1.192 141 D CA -1.393 52.488 54.000 -0.199 0.000 0.885 141 D CB 1.178 41.889 40.800 -0.148 0.000 1.147 141 D HN 0.129 nan 8.370 nan 0.000 0.478 142 P HA -0.129 nan 4.420 nan 0.000 0.223 142 P C 0.384 177.649 177.300 -0.059 0.000 1.144 142 P CA 0.896 63.950 63.100 -0.077 0.000 0.783 142 P CB 0.122 31.786 31.700 -0.059 0.000 0.771 143 N N -1.050 117.614 118.700 -0.061 0.000 2.416 143 N HA 0.062 4.800 4.740 -0.003 0.000 0.267 143 N C -0.062 175.422 175.510 -0.043 0.000 1.294 143 N CA -0.292 52.731 53.050 -0.044 0.000 0.891 143 N CB 0.405 38.871 38.487 -0.034 0.000 1.238 143 N HN 0.001 nan 8.380 nan 0.000 0.508 144 S N 0.178 115.844 115.700 -0.056 0.000 2.655 144 S HA 0.645 5.113 4.470 -0.003 0.000 0.265 144 S C 0.641 175.226 174.600 -0.026 0.000 1.240 144 S CA -0.741 57.431 58.200 -0.047 0.000 0.986 144 S CB 1.195 64.355 63.200 -0.068 0.000 0.985 144 S HN 0.382 nan 8.310 nan 0.000 0.562 145 A N 0.512 123.324 122.820 -0.013 0.000 2.445 145 A HA 0.475 4.793 4.320 -0.003 0.000 0.242 145 A C 0.002 177.588 177.584 0.003 0.000 1.075 145 A CA -0.587 51.449 52.037 -0.003 0.000 0.777 145 A CB -0.250 18.752 19.000 0.003 0.000 1.013 145 A HN 0.776 nan 8.150 nan 0.000 0.493 146 V N 4.143 124.061 119.914 0.006 0.000 2.432 146 V HA 0.084 4.202 4.120 -0.003 0.000 0.271 146 V C 1.164 177.269 176.094 0.017 0.000 1.046 146 V CA 0.129 62.436 62.300 0.011 0.000 0.945 146 V CB 0.809 32.638 31.823 0.010 0.000 0.992 146 V HN 0.824 nan 8.190 nan 0.000 0.471 147 L N 3.504 124.740 121.223 0.022 0.000 2.249 147 L HA 0.350 4.688 4.340 -0.003 0.000 0.207 147 L C 0.650 177.539 176.870 0.032 0.000 1.090 147 L CA 0.749 55.604 54.840 0.026 0.000 0.802 147 L CB -0.033 42.041 42.059 0.026 0.000 0.947 147 L HN 0.631 nan 8.230 nan 0.000 0.453 148 E N -0.805 119.414 120.200 0.031 0.000 2.407 148 E HA 0.376 4.724 4.350 -0.003 0.000 0.279 148 E C -1.281 175.339 176.600 0.032 0.000 1.012 148 E CA -0.480 55.947 56.400 0.046 0.000 0.800 148 E CB 2.354 32.096 29.700 0.071 0.000 1.276 148 E HN -0.224 nan 8.360 nan 0.000 0.452 149 T N 1.882 116.464 114.554 0.048 0.000 2.847 149 T HA 0.434 4.782 4.350 -0.003 0.000 0.291 149 T C -0.609 174.134 174.700 0.071 0.000 0.998 149 T CA -0.551 61.575 62.100 0.042 0.000 0.967 149 T CB 0.352 69.246 68.868 0.044 0.000 0.954 149 T HN 0.197 nan 8.240 nan 0.000 0.441 150 L N 3.270 124.520 121.223 0.044 0.000 2.298 150 L HA 0.489 4.827 4.340 -0.003 0.000 0.284 150 L C -0.212 176.738 176.870 0.134 0.000 1.013 150 L CA -0.970 53.922 54.840 0.087 0.000 0.824 150 L CB 1.380 43.344 42.059 -0.158 0.000 1.221 150 L HN 0.551 nan 8.230 nan 0.000 0.418 151 D N 2.098 122.635 120.400 0.228 0.000 2.280 151 D HA 0.394 5.032 4.640 -0.003 0.000 0.243 151 D C -0.477 175.982 176.300 0.265 0.000 1.129 151 D CA 0.226 54.339 54.000 0.187 0.000 0.848 151 D CB 1.369 42.241 40.800 0.121 0.000 1.107 151 D HN 0.447 nan 8.370 nan 0.000 0.471 152 T N 2.449 117.148 114.554 0.241 0.000 2.894 152 T HA 0.208 4.556 4.350 -0.003 0.000 0.309 152 T C 0.534 175.423 174.700 0.315 0.000 1.208 152 T CA -0.612 61.650 62.100 0.270 0.000 1.016 152 T CB 1.536 70.531 68.868 0.212 0.000 1.192 152 T HN 0.259 nan 8.240 nan 0.000 0.491 153 E N 1.798 122.156 120.200 0.264 0.000 2.008 153 E HA 0.075 4.423 4.350 -0.003 0.000 0.191 153 E C -0.304 176.245 176.600 -0.085 0.000 0.986 153 E CA 1.409 57.900 56.400 0.150 0.000 0.807 153 E CB -0.004 29.793 29.700 0.161 0.000 0.766 153 E HN 0.664 nan 8.360 nan 0.000 0.450 154 Y N -0.753 119.699 120.300 0.253 0.000 2.457 154 Y HA 0.471 5.020 4.550 -0.003 0.000 0.333 154 Y C 0.228 176.230 175.900 0.170 0.000 1.119 154 Y CA -0.613 57.625 58.100 0.229 0.000 1.143 154 Y CB 1.459 40.128 38.460 0.348 0.000 1.230 154 Y HN -0.143 nan 8.280 nan 0.000 0.469 155 I N 3.414 124.167 120.570 0.305 0.000 2.466 155 I HA 0.275 4.443 4.170 -0.003 0.000 0.289 155 I C -1.539 174.645 176.117 0.111 0.000 1.026 155 I CA -0.844 60.538 61.300 0.138 0.000 1.078 155 I CB 1.963 39.984 38.000 0.035 0.000 1.249 155 I HN 0.299 nan 8.210 nan 0.000 0.429 156 L N 8.011 129.232 121.223 -0.004 0.000 2.319 156 L HA 0.530 4.868 4.340 -0.003 0.000 0.281 156 L C -1.088 175.719 176.870 -0.104 0.000 1.005 156 L CA -0.201 54.544 54.840 -0.158 0.000 0.828 156 L CB 1.226 43.046 42.059 -0.398 0.000 1.227 156 L HN 0.430 nan 8.230 nan 0.000 0.415 157 L N 6.076 127.255 121.223 -0.074 0.000 2.278 157 L HA 0.647 4.985 4.340 -0.003 0.000 0.287 157 L C 0.511 177.352 176.870 -0.049 0.000 1.072 157 L CA -0.120 54.691 54.840 -0.049 0.000 0.819 157 L CB 1.097 43.139 42.059 -0.028 0.000 1.176 157 L HN 0.858 nan 8.230 nan 0.000 0.435 158 A N 1.122 123.918 122.820 -0.040 0.000 3.292 158 A HA 0.240 4.558 4.320 -0.003 0.000 0.231 158 A C 0.875 178.456 177.584 -0.004 0.000 0.952 158 A CA -0.158 51.868 52.037 -0.019 0.000 1.044 158 A CB -0.068 18.917 19.000 -0.026 0.000 1.236 158 A HN 0.724 nan 8.150 nan 0.000 0.525 159 T N -2.974 111.578 114.554 -0.004 0.000 3.148 159 T HA 0.433 4.781 4.350 -0.003 0.000 0.253 159 T C 1.339 176.062 174.700 0.039 0.000 1.134 159 T CA 1.141 63.240 62.100 -0.002 0.000 1.051 159 T CB -0.243 68.612 68.868 -0.022 0.000 0.959 159 T HN 2.127 nan 8.240 nan 0.000 0.525 160 G N 1.552 110.390 108.800 0.063 0.000 2.598 160 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.244 160 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.244 160 G C -0.063 174.922 174.900 0.141 0.000 1.302 160 G CA -0.080 45.086 45.100 0.109 0.000 0.903 160 G HN 1.460 nan 8.290 nan 0.000 0.575 161 S N -1.480 114.342 115.700 0.202 0.000 2.806 161 S HA 0.863 5.331 4.470 -0.003 0.000 0.315 161 S C -0.651 174.208 174.600 0.431 0.000 1.127 161 S CA 0.134 58.482 58.200 0.247 0.000 0.918 161 S CB 2.655 65.969 63.200 0.189 0.000 1.240 161 S HN 1.714 nan 8.310 nan 0.000 0.552 162 W N 0.217 121.570 121.300 0.089 0.000 3.146 162 W HA 0.396 5.054 4.660 -0.003 0.000 0.319 162 W C -3.421 173.158 176.519 0.101 0.000 1.258 162 W CA -2.207 55.200 57.345 0.103 0.000 1.189 162 W CB 1.676 31.202 29.460 0.110 0.000 1.412 162 W HN 0.468 nan 8.180 nan 0.000 0.567 163 P HA 0.026 nan 4.420 nan 0.000 0.271 163 P C -0.698 176.604 177.300 0.005 0.000 1.216 163 P CA 0.511 63.479 63.100 -0.220 0.000 0.771 163 P CB 0.795 32.241 31.700 -0.424 0.000 0.864 164 Q N 2.804 122.616 119.800 0.021 0.000 2.354 164 Q HA 0.164 4.502 4.340 -0.003 0.000 0.244 164 Q C -0.481 175.555 176.000 0.060 0.000 0.969 164 Q CA -0.110 55.761 55.803 0.113 0.000 0.885 164 Q CB 0.487 29.265 28.738 0.067 0.000 1.241 164 Q HN 0.547 nan 8.270 nan 0.000 0.461 165 H N 1.883 120.965 119.070 0.020 0.000 2.834 165 H HA 0.436 4.990 4.556 -0.003 0.000 0.369 165 H C -0.708 174.629 175.328 0.015 0.000 1.174 165 H CA -0.921 55.131 56.048 0.007 0.000 1.165 165 H CB 1.451 31.226 29.762 0.021 0.000 1.820 165 H HN 0.606 nan 8.280 nan 0.000 0.558 166 L N -1.038 120.252 121.223 0.111 0.000 2.334 166 L HA 0.691 5.029 4.340 -0.003 0.000 0.272 166 L C 0.515 177.431 176.870 0.076 0.000 1.020 166 L CA -1.035 53.847 54.840 0.070 0.000 0.812 166 L CB 1.305 43.382 42.059 0.031 0.000 1.264 166 L HN 0.644 nan 8.230 nan 0.000 0.439 167 G N 3.803 112.637 108.800 0.056 0.000 3.161 167 G HA2 0.508 4.466 3.960 -0.003 0.000 0.293 167 G HA3 0.508 4.466 3.960 -0.003 0.000 0.293 167 G C -0.231 174.688 174.900 0.032 0.000 0.893 167 G CA -0.363 44.764 45.100 0.045 0.000 1.756 167 G HN 0.729 nan 8.290 nan 0.000 0.549 168 I N -2.728 117.860 120.570 0.030 0.000 2.934 168 I HA 0.600 4.768 4.170 -0.003 0.000 0.306 168 I C -0.487 175.639 176.117 0.015 0.000 1.110 168 I CA -1.355 59.955 61.300 0.016 0.000 1.019 168 I CB 2.430 40.434 38.000 0.005 0.000 1.227 168 I HN 0.025 nan 8.210 nan 0.000 0.434 169 E N 2.437 122.642 120.200 0.008 0.000 2.366 169 E HA 0.300 4.648 4.350 -0.003 0.000 0.266 169 E C 0.812 177.414 176.600 0.004 0.000 1.015 169 E CA 1.260 57.664 56.400 0.007 0.000 0.906 169 E CB 0.898 30.601 29.700 0.004 0.000 0.979 169 E HN 1.056 nan 8.360 nan 0.000 0.443 170 G N 4.829 113.634 108.800 0.009 0.000 2.176 170 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.232 170 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.232 170 G C 0.815 175.722 174.900 0.012 0.000 0.986 170 G CA 0.322 45.426 45.100 0.007 0.000 0.643 170 G HN 0.710 nan 8.290 nan 0.000 0.522 171 D N 1.764 122.180 120.400 0.028 0.000 2.158 171 D HA -0.144 4.495 4.640 -0.003 0.000 0.197 171 D C 1.899 178.243 176.300 0.074 0.000 0.995 171 D CA 1.540 55.573 54.000 0.055 0.000 0.846 171 D CB -0.274 40.585 40.800 0.098 0.000 0.941 171 D HN 0.659 nan 8.370 nan 0.000 0.456 172 D N -0.059 120.378 120.400 0.061 0.000 2.378 172 D HA -0.125 4.513 4.640 -0.003 0.000 0.227 172 D C 2.134 178.457 176.300 0.038 0.000 1.012 172 D CA 0.097 54.134 54.000 0.061 0.000 0.905 172 D CB -0.230 40.599 40.800 0.047 0.000 0.895 172 D HN 0.366 nan 8.370 nan 0.000 0.532 173 L N 0.355 121.589 121.223 0.019 0.000 2.477 173 L HA 0.122 4.460 4.340 -0.003 0.000 0.220 173 L C 1.005 177.865 176.870 -0.017 0.000 1.106 173 L CA -0.082 54.760 54.840 0.003 0.000 0.851 173 L CB 0.305 42.363 42.059 -0.001 0.000 0.994 173 L HN 0.079 nan 8.230 nan 0.000 0.462 174 C N 0.467 119.752 119.300 -0.024 0.000 2.443 174 C HA 0.443 4.901 4.460 -0.003 0.000 0.369 174 C C 0.705 175.653 174.990 -0.069 0.000 1.241 174 C CA -1.157 57.820 59.018 -0.067 0.000 2.413 174 C CB 0.574 28.258 27.740 -0.093 0.000 2.451 174 C HN 0.244 nan 8.230 nan 0.000 0.595 175 I N 0.232 120.734 120.570 -0.114 0.000 3.217 175 I HA 0.877 5.045 4.170 -0.003 0.000 0.308 175 I C 0.223 176.208 176.117 -0.221 0.000 1.091 175 I CA -0.226 60.996 61.300 -0.129 0.000 1.013 175 I CB 1.766 39.700 38.000 -0.111 0.000 1.250 175 I HN 0.716 nan 8.210 nan 0.000 0.496 176 T N -2.196 112.197 114.554 -0.268 0.000 2.742 176 T HA 0.308 4.656 4.350 -0.003 0.000 0.282 176 T C 0.911 175.372 174.700 -0.397 0.000 1.025 176 T CA -0.013 61.877 62.100 -0.350 0.000 1.020 176 T CB 1.068 69.696 68.868 -0.399 0.000 1.317 176 T HN 0.807 nan 8.240 nan 0.000 0.538 177 S N 0.871 116.314 115.700 -0.430 0.000 2.400 177 S HA -0.192 4.276 4.470 -0.003 0.000 0.232 177 S C 1.667 176.121 174.600 -0.243 0.000 1.025 177 S CA 1.219 59.109 58.200 -0.517 0.000 0.993 177 S CB -1.006 62.073 63.200 -0.202 0.000 0.808 177 S HN 0.676 nan 8.310 nan 0.000 0.478 178 N N 2.131 120.694 118.700 -0.228 0.000 2.104 178 N HA -0.099 4.639 4.740 -0.003 0.000 0.190 178 N C 1.673 177.071 175.510 -0.188 0.000 1.024 178 N CA 1.867 54.761 53.050 -0.259 0.000 0.853 178 N CB -0.461 37.519 38.487 -0.845 0.000 1.008 178 N HN 0.616 nan 8.380 nan 0.000 0.424 179 E N 0.569 120.622 120.200 -0.244 0.000 2.170 179 E HA 0.162 4.510 4.350 -0.003 0.000 0.191 179 E C 1.942 178.637 176.600 0.158 0.000 0.981 179 E CA 0.681 57.105 56.400 0.040 0.000 0.830 179 E CB -0.257 29.430 29.700 -0.022 0.000 0.775 179 E HN 0.313 nan 8.360 nan 0.000 0.470 180 A N 0.529 123.306 122.820 -0.072 0.000 1.948 180 A HA -0.200 4.118 4.320 -0.003 0.000 0.220 180 A C 1.619 179.244 177.584 0.068 0.000 1.177 180 A CA 1.244 53.218 52.037 -0.106 0.000 0.636 180 A CB -0.865 17.684 19.000 -0.751 0.000 0.815 180 A HN 0.260 nan 8.150 nan 0.000 0.449 181 F N -2.370 117.662 119.950 0.136 0.000 2.641 181 F HA -0.013 4.512 4.527 -0.003 0.000 0.298 181 F C 1.070 176.641 175.800 -0.383 0.000 1.146 181 F CA 0.871 58.815 58.000 -0.093 0.000 1.464 181 F CB -0.276 38.598 39.000 -0.210 0.000 1.101 181 F HN 0.340 nan 8.300 nan 0.000 0.585 182 Y N -1.363 119.165 120.300 0.381 0.000 2.626 182 Y HA 0.313 4.861 4.550 -0.003 0.000 0.248 182 Y C 0.560 176.655 175.900 0.325 0.000 1.147 182 Y CA -0.933 57.365 58.100 0.330 0.000 1.219 182 Y CB -0.160 38.497 38.460 0.329 0.000 1.279 182 Y HN -0.268 nan 8.280 nan 0.000 0.541 183 L N 1.285 122.791 121.223 0.472 0.000 2.559 183 L HA -0.134 4.204 4.340 -0.003 0.000 0.282 183 L C 1.273 178.418 176.870 0.459 0.000 1.232 183 L CA 0.466 55.540 54.840 0.390 0.000 0.885 183 L CB 0.568 42.802 42.059 0.292 0.000 1.131 183 L HN 0.207 nan 8.230 nan 0.000 0.498 184 D N 1.380 121.931 120.400 0.251 0.000 2.178 184 D HA -0.058 4.580 4.640 -0.003 0.000 0.202 184 D C -0.003 176.407 176.300 0.183 0.000 0.974 184 D CA 1.346 55.473 54.000 0.213 0.000 0.841 184 D CB 0.448 41.321 40.800 0.121 0.000 0.953 184 D HN 0.596 nan 8.370 nan 0.000 0.478 185 E N -1.581 118.605 120.200 -0.024 0.000 2.392 185 E HA 0.582 4.930 4.350 -0.003 0.000 0.279 185 E C -1.368 174.828 176.600 -0.674 0.000 0.964 185 E CA -0.857 55.426 56.400 -0.195 0.000 0.777 185 E CB 1.909 31.558 29.700 -0.084 0.000 1.249 185 E HN 0.014 nan 8.360 nan 0.000 0.449 186 A N 3.019 125.331 122.820 -0.848 0.000 2.492 186 A HA 0.355 4.673 4.320 -0.003 0.000 0.254 186 A C -2.018 175.258 177.584 -0.513 0.000 1.091 186 A CA -0.917 50.534 52.037 -0.977 0.000 0.768 186 A CB -0.470 18.257 19.000 -0.455 0.000 1.028 186 A HN 0.308 nan 8.150 nan 0.000 0.498 187 P HA 0.074 nan 4.420 nan 0.000 0.268 187 P C 0.208 177.366 177.300 -0.237 0.000 1.205 187 P CA -0.142 62.725 63.100 -0.389 0.000 0.771 187 P CB 1.068 32.449 31.700 -0.532 0.000 0.858 188 K N 2.258 122.570 120.400 -0.146 0.000 2.067 188 K HA 0.013 4.331 4.320 -0.003 0.000 0.203 188 K C 0.768 177.332 176.600 -0.059 0.000 1.048 188 K CA 0.729 56.969 56.287 -0.078 0.000 0.954 188 K CB 0.270 32.736 32.500 -0.056 0.000 0.737 188 K HN 0.392 nan 8.250 nan 0.000 0.444 189 R N -0.047 120.419 120.500 -0.057 0.000 2.494 189 R HA 0.498 4.836 4.340 -0.003 0.000 0.305 189 R C -1.469 174.848 176.300 0.029 0.000 0.959 189 R CA -0.481 55.632 56.100 0.021 0.000 0.864 189 R CB 2.094 32.404 30.300 0.015 0.000 1.159 189 R HN 0.147 nan 8.270 nan 0.000 0.446 190 A N 3.010 125.859 122.820 0.047 0.000 2.539 190 A HA 0.660 4.978 4.320 -0.003 0.000 0.296 190 A C -1.927 175.521 177.584 -0.227 0.000 1.073 190 A CA -0.615 51.321 52.037 -0.169 0.000 0.700 190 A CB 1.803 20.513 19.000 -0.483 0.000 1.296 190 A HN 0.520 nan 8.150 nan 0.000 0.405 191 L N 1.092 122.043 121.223 -0.452 0.000 2.409 191 L HA 0.703 5.041 4.340 -0.003 0.000 0.272 191 L C -1.225 175.512 176.870 -0.222 0.000 0.980 191 L CA -0.076 54.471 54.840 -0.488 0.000 0.826 191 L CB 1.540 42.984 42.059 -1.026 0.000 1.268 191 L HN 0.717 nan 8.230 nan 0.000 0.407 192 C N 4.487 123.742 119.300 -0.075 0.000 2.281 192 C HA 0.720 5.178 4.460 -0.003 0.000 0.325 192 C C -0.066 174.910 174.990 -0.023 0.000 1.282 192 C CA -0.897 58.117 59.018 -0.006 0.000 1.640 192 C CB 0.925 28.713 27.740 0.079 0.000 2.288 192 C HN 0.554 nan 8.230 nan 0.000 0.507 193 V N 3.544 123.435 119.914 -0.037 0.000 2.398 193 V HA 0.928 5.046 4.120 -0.003 0.000 0.286 193 V C 0.442 176.545 176.094 0.015 0.000 1.026 193 V CA 0.334 62.636 62.300 0.003 0.000 0.868 193 V CB 0.949 32.762 31.823 -0.016 0.000 0.982 193 V HN 1.302 nan 8.190 nan 0.000 0.443 194 G N 3.215 112.064 108.800 0.082 0.000 2.653 194 G HA2 0.290 4.248 3.960 -0.003 0.000 0.656 194 G HA3 0.290 4.248 3.960 -0.003 0.000 0.656 194 G C 0.237 175.140 174.900 0.005 0.000 1.419 194 G CA -0.362 44.793 45.100 0.092 0.000 0.862 194 G HN 1.090 nan 8.290 nan 0.000 0.639 195 G N 0.005 108.716 108.800 -0.148 0.000 3.042 195 G HA2 0.552 4.510 3.960 -0.003 0.000 0.212 195 G HA3 0.552 4.510 3.960 -0.003 0.000 0.212 195 G C 1.017 175.697 174.900 -0.368 0.000 1.166 195 G CA 1.147 45.840 45.100 -0.679 0.000 0.767 195 G HN 1.333 nan 8.290 nan 0.000 0.546 196 G N -0.510 108.195 108.800 -0.159 0.000 2.580 196 G HA2 0.331 4.289 3.960 -0.003 0.000 0.278 196 G HA3 0.331 4.289 3.960 -0.003 0.000 0.278 196 G C 0.809 175.691 174.900 -0.031 0.000 1.212 196 G CA -0.133 44.947 45.100 -0.035 0.000 0.939 196 G HN 0.321 nan 8.290 nan 0.000 0.513 197 Y N -0.895 119.410 120.300 0.008 0.000 2.315 197 Y HA -0.079 4.469 4.550 -0.003 0.000 0.288 197 Y C 2.183 178.093 175.900 0.016 0.000 1.154 197 Y CA 1.275 59.362 58.100 -0.021 0.000 1.229 197 Y CB -0.439 38.036 38.460 0.025 0.000 0.980 197 Y HN 0.231 nan 8.280 nan 0.000 0.540 198 I N -0.077 120.133 120.570 -0.602 0.000 2.353 198 I HA -0.233 3.935 4.170 -0.003 0.000 0.248 198 I C 2.829 178.906 176.117 -0.066 0.000 1.119 198 I CA 1.443 62.520 61.300 -0.372 0.000 1.417 198 I CB -0.479 37.249 38.000 -0.453 0.000 1.078 198 I HN 0.391 nan 8.210 nan 0.000 0.421 199 S N 1.135 116.779 115.700 -0.093 0.000 2.348 199 S HA -0.156 4.312 4.470 -0.003 0.000 0.221 199 S C 2.078 176.685 174.600 0.011 0.000 1.033 199 S CA 1.430 59.616 58.200 -0.024 0.000 1.010 199 S CB -0.304 62.865 63.200 -0.052 0.000 0.891 199 S HN 0.329 nan 8.310 nan 0.000 0.442 200 I N 1.258 121.812 120.570 -0.027 0.000 2.286 200 I HA -0.159 4.009 4.170 -0.003 0.000 0.248 200 I C 2.480 178.583 176.117 -0.023 0.000 1.115 200 I CA 1.448 62.732 61.300 -0.026 0.000 1.392 200 I CB -0.427 37.540 38.000 -0.056 0.000 1.065 200 I HN 0.405 nan 8.210 nan 0.000 0.418 201 E N 0.225 120.407 120.200 -0.029 0.000 2.208 201 E HA -0.162 4.186 4.350 -0.003 0.000 0.193 201 E C 2.013 178.470 176.600 -0.239 0.000 0.988 201 E CA 1.070 57.413 56.400 -0.096 0.000 0.828 201 E CB -0.030 29.627 29.700 -0.072 0.000 0.763 201 E HN 0.392 nan 8.360 nan 0.000 0.478 202 F N 0.813 120.635 119.950 -0.214 0.000 2.234 202 F HA 0.010 4.535 4.527 -0.003 0.000 0.296 202 F C 2.356 177.953 175.800 -0.338 0.000 1.089 202 F CA 0.828 58.562 58.000 -0.443 0.000 1.343 202 F CB -0.322 38.347 39.000 -0.551 0.000 1.040 202 F HN -0.031 nan 8.300 nan 0.000 0.498 203 A N 0.236 123.109 122.820 0.088 0.000 1.917 203 A HA -0.162 4.156 4.320 -0.003 0.000 0.219 203 A C 2.556 180.212 177.584 0.121 0.000 1.182 203 A CA 2.000 54.138 52.037 0.169 0.000 0.633 203 A CB -1.641 17.419 19.000 0.101 0.000 0.819 203 A HN 0.412 nan 8.150 nan 0.000 0.448 204 G N -0.176 108.643 108.800 0.031 0.000 2.418 204 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.217 204 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.217 204 G C 1.536 176.470 174.900 0.057 0.000 1.158 204 G CA 1.171 46.288 45.100 0.029 0.000 0.771 204 G HN 0.497 nan 8.290 nan 0.000 0.545 205 I N -0.241 120.309 120.570 -0.032 0.000 2.163 205 I HA -0.070 4.098 4.170 -0.003 0.000 0.240 205 I C 2.465 178.797 176.117 0.358 0.000 1.081 205 I CA 0.688 62.029 61.300 0.068 0.000 1.353 205 I CB -0.276 37.586 38.000 -0.230 0.000 1.054 205 I HN 0.012 nan 8.210 nan 0.000 0.407 206 F N 1.030 121.141 119.950 0.269 0.000 2.095 206 F HA -0.265 4.260 4.527 -0.003 0.000 0.298 206 F C 2.434 178.333 175.800 0.165 0.000 1.104 206 F CA 1.391 59.512 58.000 0.201 0.000 1.232 206 F CB -1.495 37.571 39.000 0.110 0.000 0.987 206 F HN 0.221 nan 8.300 nan 0.000 0.475 207 N N 0.307 119.203 118.700 0.326 0.000 2.192 207 N HA -0.200 4.538 4.740 -0.003 0.000 0.188 207 N C 1.756 177.355 175.510 0.150 0.000 1.013 207 N CA 1.328 54.491 53.050 0.188 0.000 0.863 207 N CB -0.037 38.526 38.487 0.127 0.000 0.990 207 N HN 0.297 nan 8.380 nan 0.000 0.430 208 A N -0.849 122.078 122.820 0.179 0.000 1.984 208 A HA 0.028 4.346 4.320 -0.003 0.000 0.214 208 A C 1.185 178.749 177.584 -0.033 0.000 1.173 208 A CA 0.393 52.462 52.037 0.053 0.000 0.673 208 A CB -0.330 18.674 19.000 0.007 0.000 0.830 208 A HN 0.391 nan 8.150 nan 0.000 0.453 209 Y N 1.034 121.465 120.300 0.218 0.000 2.466 209 Y HA 0.118 4.666 4.550 -0.003 0.000 0.272 209 Y C 1.072 177.057 175.900 0.142 0.000 1.169 209 Y CA 0.156 58.404 58.100 0.246 0.000 1.285 209 Y CB 0.128 38.875 38.460 0.478 0.000 1.078 209 Y HN 0.320 nan 8.280 nan 0.000 0.523 210 K N 1.051 121.569 120.400 0.197 0.000 2.355 210 K HA 0.445 4.763 4.320 -0.003 0.000 0.270 210 K C 0.068 176.701 176.600 0.056 0.000 1.003 210 K CA -0.147 56.190 56.287 0.083 0.000 0.957 210 K CB 0.833 33.371 32.500 0.063 0.000 0.939 210 K HN 0.015 nan 8.250 nan 0.000 0.482 211 A N 3.249 126.084 122.820 0.026 0.000 2.371 211 A HA 0.165 4.483 4.320 -0.003 0.000 0.257 211 A C -0.160 177.433 177.584 0.016 0.000 1.089 211 A CA -0.695 51.355 52.037 0.022 0.000 0.794 211 A CB 0.171 19.177 19.000 0.011 0.000 1.029 211 A HN 0.816 nan 8.150 nan 0.000 0.488 212 R N 0.776 121.286 120.500 0.016 0.000 2.485 212 R HA 0.186 4.524 4.340 -0.003 0.000 0.304 212 R C 1.220 177.524 176.300 0.006 0.000 0.934 212 R CA 1.277 57.384 56.100 0.012 0.000 1.102 212 R CB -0.307 30.000 30.300 0.013 0.000 0.906 212 R HN 1.553 nan 8.270 nan 0.000 0.407 213 G N 1.805 110.608 108.800 0.005 0.000 2.213 213 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.226 213 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.226 213 G C 0.618 175.517 174.900 -0.002 0.000 0.992 213 G CA -0.318 44.782 45.100 -0.000 0.000 0.632 213 G HN 0.913 nan 8.290 nan 0.000 0.511 214 G N -0.525 108.276 108.800 0.002 0.000 2.661 214 G HA2 0.534 4.492 3.960 -0.003 0.000 0.272 214 G HA3 0.534 4.492 3.960 -0.003 0.000 0.272 214 G C -0.004 174.903 174.900 0.011 0.000 1.296 214 G CA 1.255 46.355 45.100 0.001 0.000 0.998 214 G HN 1.410 nan 8.290 nan 0.000 0.553 215 Q N -2.277 117.537 119.800 0.023 0.000 2.438 215 Q HA 0.493 4.831 4.340 -0.003 0.000 0.272 215 Q C -1.835 174.208 176.000 0.072 0.000 0.994 215 Q CA -0.639 55.189 55.803 0.042 0.000 0.887 215 Q CB 1.996 30.754 28.738 0.033 0.000 1.432 215 Q HN 0.554 nan 8.270 nan 0.000 0.392 216 V N 3.339 123.302 119.914 0.082 0.000 2.531 216 V HA 0.539 4.657 4.120 -0.003 0.000 0.301 216 V C -1.053 175.098 176.094 0.094 0.000 1.034 216 V CA -0.596 61.763 62.300 0.097 0.000 0.865 216 V CB 1.882 33.781 31.823 0.127 0.000 0.995 216 V HN 0.870 nan 8.190 nan 0.000 0.424 217 D N 3.168 123.627 120.400 0.099 0.000 2.272 217 D HA 0.675 5.313 4.640 -0.003 0.000 0.247 217 D C -0.669 175.649 176.300 0.031 0.000 0.990 217 D CA -0.271 53.777 54.000 0.079 0.000 0.931 217 D CB 2.367 43.256 40.800 0.148 0.000 1.195 217 D HN 0.459 nan 8.370 nan 0.000 0.477 218 L N 1.121 122.359 121.223 0.023 0.000 2.415 218 L HA 0.685 5.023 4.340 -0.003 0.000 0.268 218 L C -1.297 175.591 176.870 0.029 0.000 0.984 218 L CA -0.504 54.350 54.840 0.024 0.000 0.853 218 L CB 0.941 43.014 42.059 0.024 0.000 1.215 218 L HN 0.489 nan 8.230 nan 0.000 0.419 219 A N 4.058 126.906 122.820 0.045 0.000 2.306 219 A HA 0.661 4.979 4.320 -0.003 0.000 0.314 219 A C -1.758 175.919 177.584 0.157 0.000 1.164 219 A CA -0.284 51.792 52.037 0.066 0.000 0.822 219 A CB 0.923 19.986 19.000 0.105 0.000 1.130 219 A HN 0.666 nan 8.150 nan 0.000 0.496 220 Y N 1.419 121.700 120.300 -0.032 0.000 2.358 220 Y HA 0.397 4.945 4.550 -0.004 0.000 0.324 220 Y C 0.791 176.654 175.900 -0.062 0.000 1.123 220 Y CA -0.977 57.100 58.100 -0.038 0.000 1.067 220 Y CB 1.494 39.925 38.460 -0.048 0.000 1.230 220 Y HN 0.848 nan 8.280 nan 0.000 0.429 221 R N 2.835 122.985 120.500 -0.583 0.000 2.127 221 R HA 0.009 4.347 4.340 -0.003 0.000 0.238 221 R C 0.930 176.741 176.300 -0.815 0.000 1.134 221 R CA 1.407 57.187 56.100 -0.533 0.000 0.975 221 R CB -0.280 29.822 30.300 -0.330 0.000 0.865 221 R HN 0.879 nan 8.270 nan 0.000 0.447 222 G N -0.312 107.555 108.800 -1.554 0.000 2.553 222 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.278 222 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.278 222 G C 0.025 174.450 174.900 -0.791 0.000 1.349 222 G CA 0.159 44.683 45.100 -0.960 0.000 1.037 222 G HN 0.417 nan 8.290 nan 0.000 0.508 223 D N -2.066 118.070 120.400 -0.440 0.000 2.305 223 D HA 0.042 4.680 4.640 -0.003 0.000 0.206 223 D C 0.862 177.184 176.300 0.035 0.000 0.974 223 D CA 0.469 54.297 54.000 -0.287 0.000 0.871 223 D CB 0.349 41.177 40.800 0.046 0.000 0.947 223 D HN 0.257 nan 8.370 nan 0.000 0.516 224 M N 1.053 120.753 119.600 0.167 0.000 2.322 224 M HA 0.295 4.773 4.480 -0.003 0.000 0.285 224 M C -0.977 175.396 176.300 0.120 0.000 1.119 224 M CA -0.951 54.436 55.300 0.145 0.000 0.953 224 M CB 2.781 35.433 32.600 0.087 0.000 1.701 224 M HN -0.011 nan 8.290 nan 0.000 0.479 225 I N 1.874 122.420 120.570 -0.040 0.000 3.112 225 I HA 0.166 4.334 4.170 -0.003 0.000 0.284 225 I C 0.022 176.020 176.117 -0.198 0.000 1.227 225 I CA -0.435 60.675 61.300 -0.317 0.000 1.369 225 I CB 0.336 38.198 38.000 -0.230 0.000 1.376 225 I HN 0.943 nan 8.210 nan 0.000 0.608 226 L N 1.357 122.443 121.223 -0.229 0.000 3.533 226 L HA -0.183 4.155 4.340 -0.003 0.000 0.477 226 L C 0.643 177.637 176.870 0.206 0.000 1.306 226 L CA 0.308 55.167 54.840 0.031 0.000 0.850 226 L CB -1.248 40.765 42.059 -0.077 0.000 1.654 226 L HN 0.831 nan 8.230 nan 0.000 0.863 227 R N 0.878 121.429 120.500 0.085 0.000 2.583 227 R HA 0.237 4.575 4.340 -0.003 0.000 0.274 227 R C 1.453 177.816 176.300 0.106 0.000 0.998 227 R CA 1.533 57.700 56.100 0.112 0.000 1.081 227 R CB 0.325 30.698 30.300 0.120 0.000 0.940 227 R HN 0.527 nan 8.270 nan 0.000 0.413 228 G N 2.908 111.734 108.800 0.043 0.000 2.234 228 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.235 228 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.235 228 G C -0.131 174.644 174.900 -0.208 0.000 0.997 228 G CA -0.065 44.984 45.100 -0.083 0.000 0.623 228 G HN 0.499 nan 8.290 nan 0.000 0.514 229 F N 1.844 121.788 119.950 -0.010 0.000 2.378 229 F HA 0.448 4.973 4.527 -0.004 0.000 0.325 229 F C 0.959 176.707 175.800 -0.086 0.000 1.097 229 F CA -0.452 57.532 58.000 -0.028 0.000 1.079 229 F CB 0.685 39.669 39.000 -0.025 0.000 1.240 229 F HN 0.052 nan 8.300 nan 0.000 0.519 230 D N 1.183 121.574 120.400 -0.014 0.000 2.662 230 D HA -0.112 4.526 4.640 -0.003 0.000 0.233 230 D C 1.151 177.441 176.300 -0.017 0.000 1.129 230 D CA 0.451 54.345 54.000 -0.175 0.000 0.851 230 D CB 0.882 41.456 40.800 -0.377 0.000 1.152 230 D HN 0.703 nan 8.370 nan 0.000 0.507 231 S N 3.484 119.182 115.700 -0.004 0.000 2.387 231 S HA -0.282 4.186 4.470 -0.003 0.000 0.230 231 S C 1.618 176.234 174.600 0.026 0.000 1.035 231 S CA 1.136 59.353 58.200 0.029 0.000 1.014 231 S CB -0.103 63.121 63.200 0.039 0.000 0.836 231 S HN 0.590 nan 8.310 nan 0.000 0.466 232 E N 1.145 121.359 120.200 0.024 0.000 2.106 232 E HA 0.027 4.375 4.350 -0.003 0.000 0.192 232 E C 1.743 178.345 176.600 0.005 0.000 0.984 232 E CA 0.677 57.093 56.400 0.027 0.000 0.806 232 E CB -0.496 29.235 29.700 0.051 0.000 0.750 232 E HN 0.438 nan 8.360 nan 0.000 0.458 233 L N 0.396 121.615 121.223 -0.007 0.000 2.093 233 L HA -0.030 4.308 4.340 -0.003 0.000 0.208 233 L C 2.271 179.120 176.870 -0.036 0.000 1.085 233 L CA 1.431 56.254 54.840 -0.029 0.000 0.755 233 L CB -0.473 41.574 42.059 -0.021 0.000 0.904 233 L HN 0.053 nan 8.230 nan 0.000 0.435 234 R N -0.279 120.214 120.500 -0.011 0.000 2.091 234 R HA -0.196 4.142 4.340 -0.003 0.000 0.238 234 R C 2.166 178.454 176.300 -0.019 0.000 1.136 234 R CA 1.597 57.686 56.100 -0.017 0.000 0.959 234 R CB -0.363 29.950 30.300 0.022 0.000 0.856 234 R HN 0.362 nan 8.270 nan 0.000 0.437 235 K N 0.036 120.434 120.400 -0.003 0.000 2.057 235 K HA -0.166 4.152 4.320 -0.003 0.000 0.206 235 K C 2.213 178.807 176.600 -0.010 0.000 1.050 235 K CA 1.087 57.374 56.287 0.001 0.000 0.935 235 K CB -0.075 32.432 32.500 0.011 0.000 0.715 235 K HN -0.032 nan 8.250 nan 0.000 0.439 236 Q N 1.483 121.273 119.800 -0.016 0.000 2.050 236 Q HA -0.087 4.251 4.340 -0.003 0.000 0.202 236 Q C 1.910 177.891 176.000 -0.032 0.000 0.980 236 Q CA 1.377 57.166 55.803 -0.022 0.000 0.840 236 Q CB -0.360 28.357 28.738 -0.035 0.000 0.898 236 Q HN 0.289 nan 8.270 nan 0.000 0.424 237 L N -0.096 121.095 121.223 -0.053 0.000 2.083 237 L HA -0.193 4.145 4.340 -0.003 0.000 0.209 237 L C 1.784 178.625 176.870 -0.049 0.000 1.083 237 L CA 2.015 56.816 54.840 -0.065 0.000 0.752 237 L CB -0.751 41.246 42.059 -0.104 0.000 0.899 237 L HN 0.337 nan 8.230 nan 0.000 0.433 238 T N -0.295 114.234 114.554 -0.043 0.000 2.665 238 T HA -0.228 4.120 4.350 -0.003 0.000 0.268 238 T C 1.655 176.335 174.700 -0.033 0.000 1.035 238 T CA 1.691 63.771 62.100 -0.034 0.000 1.151 238 T CB -0.122 68.735 68.868 -0.019 0.000 0.862 238 T HN 0.268 nan 8.240 nan 0.000 0.438 239 E N 1.246 121.431 120.200 -0.025 0.000 2.058 239 E HA -0.100 4.248 4.350 -0.003 0.000 0.194 239 E C 2.421 178.992 176.600 -0.049 0.000 0.997 239 E CA 1.218 57.601 56.400 -0.028 0.000 0.801 239 E CB -0.252 29.445 29.700 -0.006 0.000 0.746 239 E HN 0.576 nan 8.360 nan 0.000 0.450 240 Q N -0.482 119.308 119.800 -0.017 0.000 2.297 240 Q HA -0.006 4.332 4.340 -0.003 0.000 0.204 240 Q C 2.174 178.132 176.000 -0.070 0.000 0.962 240 Q CA 0.532 56.337 55.803 0.004 0.000 0.879 240 Q CB 0.067 28.878 28.738 0.121 0.000 0.947 240 Q HN 0.290 nan 8.270 nan 0.000 0.462 241 L N 0.037 121.224 121.223 -0.059 0.000 2.072 241 L HA -0.125 4.213 4.340 -0.003 0.000 0.205 241 L C 2.476 179.292 176.870 -0.089 0.000 1.079 241 L CA 0.979 55.785 54.840 -0.057 0.000 0.752 241 L CB -0.208 41.828 42.059 -0.039 0.000 0.906 241 L HN 0.154 nan 8.230 nan 0.000 0.436 242 R N -0.034 120.410 120.500 -0.093 0.000 2.083 242 R HA -0.162 4.176 4.340 -0.003 0.000 0.237 242 R C 2.349 178.542 176.300 -0.178 0.000 1.137 242 R CA 1.420 57.459 56.100 -0.101 0.000 0.951 242 R CB -0.567 29.687 30.300 -0.076 0.000 0.851 242 R HN 0.331 nan 8.270 nan 0.000 0.434 243 A N 1.141 123.788 122.820 -0.289 0.000 2.084 243 A HA -0.198 4.120 4.320 -0.003 0.000 0.221 243 A C 1.710 178.973 177.584 -0.535 0.000 1.161 243 A CA 1.674 53.386 52.037 -0.541 0.000 0.653 243 A CB -0.389 17.954 19.000 -1.096 0.000 0.802 243 A HN 0.240 nan 8.150 nan 0.000 0.457 244 N N -1.546 116.949 118.700 -0.342 0.000 2.270 244 N HA 0.234 4.972 4.740 -0.003 0.000 0.198 244 N C 0.827 176.285 175.510 -0.087 0.000 1.117 244 N CA 1.014 53.953 53.050 -0.185 0.000 0.845 244 N CB 0.370 38.810 38.487 -0.078 0.000 0.980 244 N HN 0.557 nan 8.380 nan 0.000 0.486 245 G N 0.091 108.838 108.800 -0.088 0.000 2.148 245 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.203 245 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.203 245 G C -0.152 174.741 174.900 -0.013 0.000 0.993 245 G CA -0.230 44.846 45.100 -0.040 0.000 0.661 245 G HN 0.248 nan 8.290 nan 0.000 0.518 246 I N 1.213 121.772 120.570 -0.019 0.000 2.336 246 I HA 0.243 4.411 4.170 -0.003 0.000 0.292 246 I C 0.454 176.569 176.117 -0.004 0.000 0.991 246 I CA -0.640 60.663 61.300 0.006 0.000 1.227 246 I CB 1.584 39.592 38.000 0.013 0.000 1.366 246 I HN 0.211 nan 8.210 nan 0.000 0.466 247 N N 6.380 125.087 118.700 0.011 0.000 2.469 247 N HA 0.232 4.970 4.740 -0.003 0.000 0.239 247 N C -1.050 174.460 175.510 0.001 0.000 1.053 247 N CA -0.465 52.587 53.050 0.003 0.000 0.937 247 N CB 0.811 39.306 38.487 0.014 0.000 1.163 247 N HN 0.294 nan 8.380 nan 0.000 0.509 248 V N 4.572 124.482 119.914 -0.007 0.000 2.408 248 V HA 0.219 4.337 4.120 -0.003 0.000 0.267 248 V C 0.360 176.453 176.094 -0.003 0.000 1.047 248 V CA -0.252 62.048 62.300 -0.000 0.000 0.937 248 V CB 0.549 32.371 31.823 -0.002 0.000 0.999 248 V HN 0.612 nan 8.190 nan 0.000 0.472 249 R N 3.012 123.507 120.500 -0.008 0.000 2.332 249 R HA 0.365 4.703 4.340 -0.003 0.000 0.306 249 R C 0.420 176.722 176.300 0.003 0.000 1.117 249 R CA -0.314 55.763 56.100 -0.037 0.000 1.108 249 R CB 1.206 31.426 30.300 -0.134 0.000 1.126 249 R HN 0.843 nan 8.270 nan 0.000 0.548 250 T N -0.872 113.709 114.554 0.045 0.000 2.813 250 T HA 0.048 4.396 4.350 -0.003 0.000 0.297 250 T C 0.461 175.185 174.700 0.039 0.000 1.036 250 T CA -0.136 61.994 62.100 0.049 0.000 1.044 250 T CB 0.372 69.296 68.868 0.094 0.000 0.993 250 T HN 0.890 nan 8.240 nan 0.000 0.535 251 H N -0.721 118.290 119.070 -0.099 0.000 2.770 251 H HA -0.082 4.471 4.556 -0.003 0.000 0.309 251 H C -0.176 175.095 175.328 -0.096 0.000 1.206 251 H CA 1.180 57.163 56.048 -0.109 0.000 1.147 251 H CB -1.260 28.459 29.762 -0.072 0.000 1.422 251 H HN 0.577 nan 8.280 nan 0.000 0.420 252 E N 0.221 120.398 120.200 -0.038 0.000 2.343 252 E HA 0.620 4.968 4.350 -0.003 0.000 0.270 252 E C -0.461 176.178 176.600 0.065 0.000 0.895 252 E CA -1.029 55.349 56.400 -0.036 0.000 0.767 252 E CB 2.344 31.903 29.700 -0.236 0.000 1.248 252 E HN 0.288 nan 8.360 nan 0.000 0.440 253 N N 1.093 119.945 118.700 0.254 0.000 2.647 253 N HA 0.294 5.032 4.740 -0.003 0.000 0.259 253 N C -3.134 172.571 175.510 0.325 0.000 1.098 253 N CA -1.189 52.006 53.050 0.243 0.000 0.984 253 N CB 1.962 40.507 38.487 0.096 0.000 1.683 253 N HN 0.014 nan 8.380 nan 0.000 0.501 254 P HA 0.254 nan 4.420 nan 0.000 0.269 254 P C -0.589 176.688 177.300 -0.038 0.000 1.215 254 P CA 0.041 63.066 63.100 -0.125 0.000 0.780 254 P CB 0.995 32.596 31.700 -0.165 0.000 0.898 255 A N 2.191 124.971 122.820 -0.066 0.000 2.009 255 A HA 0.208 4.526 4.320 -0.003 0.000 0.197 255 A C 0.517 178.085 177.584 -0.026 0.000 1.471 255 A CA 0.829 52.856 52.037 -0.016 0.000 0.973 255 A CB 0.079 19.085 19.000 0.010 0.000 1.020 255 A HN 0.476 nan 8.150 nan 0.000 0.476 256 K N -0.242 120.128 120.400 -0.050 0.000 2.527 256 K HA 0.612 4.930 4.320 -0.003 0.000 0.260 256 K C -2.233 174.337 176.600 -0.051 0.000 0.937 256 K CA -0.414 55.855 56.287 -0.030 0.000 0.826 256 K CB 2.476 34.973 32.500 -0.004 0.000 1.359 256 K HN 0.002 nan 8.250 nan 0.000 0.434 257 V N 2.452 122.349 119.914 -0.028 0.000 2.623 257 V HA 0.455 4.573 4.120 -0.003 0.000 0.304 257 V C -1.028 175.073 176.094 0.011 0.000 1.054 257 V CA -0.646 61.640 62.300 -0.024 0.000 0.882 257 V CB 1.937 33.733 31.823 -0.045 0.000 1.002 257 V HN 0.950 nan 8.190 nan 0.000 0.424 258 T N 2.802 117.385 114.554 0.048 0.000 2.893 258 T HA 0.510 4.858 4.350 -0.003 0.000 0.291 258 T C -0.559 174.169 174.700 0.047 0.000 1.028 258 T CA -0.847 61.276 62.100 0.038 0.000 0.995 258 T CB 2.226 71.106 68.868 0.019 0.000 1.051 258 T HN 0.591 nan 8.240 nan 0.000 0.470 259 K N 2.031 122.445 120.400 0.023 0.000 2.249 259 K HA 0.277 4.595 4.320 -0.003 0.000 0.280 259 K C -0.163 176.447 176.600 0.017 0.000 1.033 259 K CA -0.562 55.737 56.287 0.020 0.000 0.946 259 K CB 0.409 32.914 32.500 0.010 0.000 1.005 259 K HN 0.455 nan 8.250 nan 0.000 0.469 260 N N 1.528 120.242 118.700 0.023 0.000 2.447 260 N HA 0.134 4.872 4.740 -0.003 0.000 0.271 260 N C 0.656 176.167 175.510 0.001 0.000 1.226 260 N CA 0.013 53.070 53.050 0.012 0.000 0.980 260 N CB 1.152 39.652 38.487 0.023 0.000 1.206 260 N HN 0.681 nan 8.380 nan 0.000 0.558 261 A N 0.251 123.068 122.820 -0.006 0.000 1.972 261 A HA -0.192 4.126 4.320 -0.003 0.000 0.219 261 A C 1.153 178.735 177.584 -0.005 0.000 1.169 261 A CA 1.913 53.946 52.037 -0.007 0.000 0.635 261 A CB -0.536 18.458 19.000 -0.010 0.000 0.810 261 A HN 0.775 nan 8.150 nan 0.000 0.446 262 D N -2.532 117.866 120.400 -0.005 0.000 2.363 262 D HA 0.299 4.937 4.640 -0.003 0.000 0.220 262 D C 1.215 177.511 176.300 -0.006 0.000 0.994 262 D CA 1.261 55.257 54.000 -0.006 0.000 0.890 262 D CB -0.183 40.612 40.800 -0.009 0.000 0.906 262 D HN 0.682 nan 8.370 nan 0.000 0.530 263 G N 0.116 108.913 108.800 -0.004 0.000 2.792 263 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.201 263 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.201 263 G C 0.605 175.503 174.900 -0.003 0.000 1.322 263 G CA 0.173 45.270 45.100 -0.004 0.000 0.910 263 G HN 0.829 nan 8.290 nan 0.000 0.535 264 T N 1.788 116.338 114.554 -0.006 0.000 2.769 264 T HA 0.348 4.696 4.350 -0.003 0.000 0.353 264 T C 0.639 175.349 174.700 0.017 0.000 1.081 264 T CA 0.971 63.070 62.100 -0.002 0.000 1.118 264 T CB 0.512 69.374 68.868 -0.009 0.000 1.042 264 T HN 0.702 nan 8.240 nan 0.000 0.541 265 R N 0.834 121.353 120.500 0.033 0.000 2.691 265 R HA 0.496 4.834 4.340 -0.003 0.000 0.259 265 R C -0.541 175.804 176.300 0.075 0.000 1.048 265 R CA -0.749 55.382 56.100 0.051 0.000 1.086 265 R CB 0.700 31.024 30.300 0.039 0.000 1.166 265 R HN 0.975 nan 8.270 nan 0.000 0.526 266 H N -0.693 118.372 119.070 -0.007 0.000 2.637 266 H HA 0.547 5.101 4.556 -0.003 0.000 0.363 266 H C -1.428 173.872 175.328 -0.047 0.000 1.131 266 H CA -0.660 55.371 56.048 -0.028 0.000 1.183 266 H CB 1.569 31.306 29.762 -0.041 0.000 1.637 266 H HN 0.200 nan 8.280 nan 0.000 0.531 267 V N 5.418 125.038 119.914 -0.490 0.000 2.588 267 V HA 0.367 4.485 4.120 -0.003 0.000 0.304 267 V C -0.782 175.025 176.094 -0.478 0.000 1.042 267 V CA -0.853 61.204 62.300 -0.405 0.000 0.877 267 V CB 1.798 33.329 31.823 -0.487 0.000 0.996 267 V HN 0.596 nan 8.190 nan 0.000 0.425 268 V N 4.986 124.712 119.914 -0.312 0.000 2.409 268 V HA 0.521 4.639 4.120 -0.003 0.000 0.291 268 V C -0.571 175.376 176.094 -0.245 0.000 1.020 268 V CA -0.445 61.770 62.300 -0.142 0.000 0.848 268 V CB 1.374 33.217 31.823 0.034 0.000 0.990 268 V HN 0.651 nan 8.190 nan 0.000 0.430 269 F N 1.808 121.779 119.950 0.036 0.000 2.377 269 F HA 0.360 4.885 4.527 -0.003 0.000 0.328 269 F C 1.681 177.496 175.800 0.025 0.000 1.094 269 F CA -0.502 57.515 58.000 0.027 0.000 1.093 269 F CB 0.863 39.879 39.000 0.027 0.000 1.214 269 F HN 0.545 nan 8.300 nan 0.000 0.518 270 E N 0.191 120.524 120.200 0.221 0.000 2.393 270 E HA -0.192 4.156 4.350 -0.003 0.000 0.201 270 E C 1.902 178.568 176.600 0.111 0.000 1.025 270 E CA 1.389 57.864 56.400 0.125 0.000 0.856 270 E CB -0.116 29.642 29.700 0.096 0.000 0.771 270 E HN 0.659 nan 8.360 nan 0.000 0.526 271 S N -1.160 114.625 115.700 0.142 0.000 2.436 271 S HA 0.078 4.546 4.470 -0.003 0.000 0.228 271 S C 1.721 176.373 174.600 0.087 0.000 1.014 271 S CA 0.683 58.937 58.200 0.089 0.000 0.950 271 S CB 0.545 63.782 63.200 0.062 0.000 0.784 271 S HN 0.362 nan 8.310 nan 0.000 0.504 272 G N 0.710 109.585 108.800 0.126 0.000 2.231 272 G HA2 0.020 3.978 3.960 -0.003 0.000 0.206 272 G HA3 0.020 3.978 3.960 -0.003 0.000 0.206 272 G C 0.231 175.211 174.900 0.134 0.000 0.996 272 G CA -0.148 45.014 45.100 0.103 0.000 0.645 272 G HN 1.178 nan 8.290 nan 0.000 0.498 273 A N 0.409 123.338 122.820 0.181 0.000 2.462 273 A HA 0.630 4.948 4.320 -0.003 0.000 0.243 273 A C 0.354 178.126 177.584 0.312 0.000 1.076 273 A CA 0.597 52.761 52.037 0.212 0.000 0.773 273 A CB 0.271 19.369 19.000 0.163 0.000 1.010 273 A HN 0.500 nan 8.150 nan 0.000 0.493 274 E N -0.190 120.132 120.200 0.204 0.000 2.299 274 E HA 0.730 5.078 4.350 -0.003 0.000 0.265 274 E C -0.622 175.973 176.600 -0.009 0.000 0.911 274 E CA -0.788 55.662 56.400 0.083 0.000 0.789 274 E CB 2.300 32.120 29.700 0.200 0.000 1.246 274 E HN 0.957 nan 8.360 nan 0.000 0.427 275 A N 1.608 124.246 122.820 -0.303 0.000 2.597 275 A HA 0.519 4.838 4.320 -0.003 0.000 0.292 275 A C -1.872 175.339 177.584 -0.621 0.000 1.057 275 A CA -0.852 50.976 52.037 -0.349 0.000 0.674 275 A CB 1.508 20.433 19.000 -0.124 0.000 1.278 275 A HN 0.606 nan 8.150 nan 0.000 0.416 276 D N -0.435 119.570 120.400 -0.657 0.000 2.342 276 D HA 0.737 5.376 4.640 -0.003 0.000 0.243 276 D C -1.352 174.553 176.300 -0.658 0.000 1.019 276 D CA 0.182 53.910 54.000 -0.453 0.000 0.864 276 D CB 1.429 42.116 40.800 -0.188 0.000 1.315 276 D HN 0.439 nan 8.370 nan 0.000 0.468 277 Y N -0.239 120.008 120.300 -0.089 0.000 2.655 277 Y HA 0.244 4.792 4.550 -0.003 0.000 0.336 277 Y C 0.165 176.002 175.900 -0.104 0.000 1.154 277 Y CA -0.882 57.160 58.100 -0.096 0.000 1.055 277 Y CB 1.446 39.843 38.460 -0.106 0.000 1.295 277 Y HN 0.229 nan 8.280 nan 0.000 0.465 278 D N -0.085 120.341 120.400 0.044 0.000 2.271 278 D HA 0.176 4.814 4.640 -0.003 0.000 0.206 278 D C -0.702 175.544 176.300 -0.089 0.000 0.967 278 D CA 1.196 55.166 54.000 -0.049 0.000 0.867 278 D CB 0.665 41.399 40.800 -0.110 0.000 0.960 278 D HN 0.114 nan 8.370 nan 0.000 0.509 279 V N 0.179 120.017 119.914 -0.126 0.000 2.891 279 V HA 0.347 4.465 4.120 -0.003 0.000 0.304 279 V C -1.343 174.617 176.094 -0.223 0.000 1.171 279 V CA -0.996 61.186 62.300 -0.197 0.000 0.943 279 V CB 2.825 34.443 31.823 -0.342 0.000 1.037 279 V HN -0.212 nan 8.190 nan 0.000 0.427 280 V N 6.604 126.403 119.914 -0.191 0.000 2.443 280 V HA 0.664 4.782 4.120 -0.003 0.000 0.293 280 V C -0.627 175.358 176.094 -0.182 0.000 1.021 280 V CA -0.318 61.850 62.300 -0.220 0.000 0.848 280 V CB 1.474 33.184 31.823 -0.188 0.000 0.998 280 V HN 0.920 nan 8.190 nan 0.000 0.424 281 M N 7.468 126.963 119.600 -0.176 0.000 2.167 281 M HA 0.548 5.026 4.480 -0.003 0.000 0.333 281 M C -1.338 174.859 176.300 -0.172 0.000 1.030 281 M CA -0.623 54.574 55.300 -0.171 0.000 0.963 281 M CB 1.352 33.876 32.600 -0.127 0.000 1.589 281 M HN 0.608 nan 8.290 nan 0.000 0.431 282 L N 4.278 125.374 121.223 -0.212 0.000 2.371 282 L HA 0.584 4.922 4.340 -0.003 0.000 0.272 282 L C 0.372 177.116 176.870 -0.211 0.000 1.124 282 L CA -0.418 54.300 54.840 -0.202 0.000 0.816 282 L CB 1.290 43.183 42.059 -0.278 0.000 1.129 282 L HN 0.904 nan 8.230 nan 0.000 0.448 283 A N 2.895 125.626 122.820 -0.149 0.000 3.214 283 A HA 0.349 4.667 4.320 -0.003 0.000 0.203 283 A C 0.512 178.045 177.584 -0.085 0.000 0.960 283 A CA -0.319 51.633 52.037 -0.142 0.000 1.113 283 A CB -0.070 18.851 19.000 -0.132 0.000 1.280 283 A HN 0.642 nan 8.150 nan 0.000 0.573 284 I N 0.196 120.725 120.570 -0.068 0.000 2.546 284 I HA 0.276 4.444 4.170 -0.003 0.000 0.255 284 I C 1.451 177.573 176.117 0.009 0.000 1.163 284 I CA 1.979 63.275 61.300 -0.008 0.000 1.457 284 I CB 0.102 38.097 38.000 -0.007 0.000 1.092 284 I HN 0.645 nan 8.210 nan 0.000 0.434 285 G N -0.449 108.340 108.800 -0.017 0.000 2.324 285 G HA2 0.365 4.323 3.960 -0.003 0.000 0.293 285 G HA3 0.365 4.323 3.960 -0.003 0.000 0.293 285 G C -1.189 173.718 174.900 0.013 0.000 1.297 285 G CA -1.046 44.062 45.100 0.013 0.000 0.853 285 G HN -0.077 nan 8.290 nan 0.000 0.535 286 R N -1.299 119.231 120.500 0.051 0.000 2.750 286 R HA 0.754 5.092 4.340 -0.003 0.000 0.281 286 R C -1.291 175.075 176.300 0.109 0.000 0.972 286 R CA -0.856 55.290 56.100 0.077 0.000 0.912 286 R CB 2.721 33.072 30.300 0.084 0.000 1.187 286 R HN 0.572 nan 8.270 nan 0.000 0.464 287 V N 3.198 123.201 119.914 0.149 0.000 2.735 287 V HA 0.466 4.584 4.120 -0.003 0.000 0.310 287 V C -2.469 173.720 176.094 0.158 0.000 1.061 287 V CA -2.816 59.570 62.300 0.143 0.000 0.913 287 V CB 2.561 34.471 31.823 0.145 0.000 1.005 287 V HN 0.563 nan 8.190 nan 0.000 0.428 288 P HA 0.139 nan 4.420 nan 0.000 0.263 288 P C -0.939 176.422 177.300 0.102 0.000 1.195 288 P CA 0.178 63.339 63.100 0.102 0.000 0.762 288 P CB 0.113 31.854 31.700 0.068 0.000 0.799 289 R N 2.975 123.536 120.500 0.102 0.000 2.870 289 R HA 0.197 4.536 4.340 -0.003 0.000 0.254 289 R C 0.149 176.459 176.300 0.016 0.000 1.392 289 R CA 0.088 56.225 56.100 0.061 0.000 1.322 289 R CB -0.482 29.853 30.300 0.058 0.000 1.205 289 R HN 0.491 nan 8.270 nan 0.000 0.597 290 S N 1.224 116.934 115.700 0.016 0.000 2.780 290 S HA 0.041 4.509 4.470 -0.003 0.000 0.248 290 S C 0.715 175.313 174.600 -0.004 0.000 1.036 290 S CA -0.569 57.633 58.200 0.004 0.000 1.061 290 S CB 0.720 63.926 63.200 0.010 0.000 1.037 290 S HN 0.472 nan 8.310 nan 0.000 0.584 291 Q N 2.391 122.187 119.800 -0.007 0.000 2.291 291 Q HA 0.022 4.360 4.340 -0.003 0.000 0.205 291 Q C 1.757 177.743 176.000 -0.023 0.000 0.970 291 Q CA 1.809 57.604 55.803 -0.012 0.000 0.876 291 Q CB -0.542 28.189 28.738 -0.011 0.000 0.935 291 Q HN 0.830 nan 8.270 nan 0.000 0.455 292 T N -3.662 110.877 114.554 -0.026 0.000 3.129 292 T HA 0.288 4.636 4.350 -0.003 0.000 0.267 292 T C 1.161 175.852 174.700 -0.015 0.000 1.018 292 T CA -0.251 61.832 62.100 -0.030 0.000 0.903 292 T CB -0.051 68.792 68.868 -0.042 0.000 1.067 292 T HN 0.086 nan 8.240 nan 0.000 0.549 293 L N 0.373 121.589 121.223 -0.012 0.000 2.465 293 L HA 0.165 4.503 4.340 -0.003 0.000 0.224 293 L C 1.103 177.963 176.870 -0.015 0.000 1.145 293 L CA 0.450 55.283 54.840 -0.012 0.000 0.834 293 L CB -0.748 41.303 42.059 -0.015 0.000 0.944 293 L HN 0.404 nan 8.230 nan 0.000 0.451 294 Q N -0.643 119.147 119.800 -0.017 0.000 2.478 294 Q HA -0.222 4.116 4.340 -0.003 0.000 0.286 294 Q C 1.106 177.096 176.000 -0.015 0.000 1.299 294 Q CA 0.017 55.810 55.803 -0.017 0.000 0.826 294 Q CB -1.621 27.107 28.738 -0.017 0.000 1.199 294 Q HN 0.513 nan 8.270 nan 0.000 0.451 295 L N 0.475 121.690 121.223 -0.015 0.000 2.187 295 L HA -0.217 4.121 4.340 -0.003 0.000 0.213 295 L C 2.651 179.512 176.870 -0.014 0.000 1.100 295 L CA 1.749 56.580 54.840 -0.015 0.000 0.765 295 L CB -0.510 41.541 42.059 -0.013 0.000 0.904 295 L HN 0.483 nan 8.230 nan 0.000 0.437 296 E N 0.836 121.028 120.200 -0.012 0.000 2.204 296 E HA -0.237 4.111 4.350 -0.003 0.000 0.194 296 E C 1.589 178.183 176.600 -0.010 0.000 0.989 296 E CA 1.054 57.448 56.400 -0.010 0.000 0.824 296 E CB -0.294 29.400 29.700 -0.009 0.000 0.756 296 E HN 0.461 nan 8.360 nan 0.000 0.477 297 K N 0.404 120.798 120.400 -0.010 0.000 2.362 297 K HA 0.030 4.348 4.320 -0.003 0.000 0.200 297 K C 1.621 178.217 176.600 -0.007 0.000 1.046 297 K CA 1.019 57.302 56.287 -0.008 0.000 0.952 297 K CB 0.075 32.571 32.500 -0.007 0.000 0.753 297 K HN 0.232 nan 8.250 nan 0.000 0.466 298 A N -0.102 122.710 122.820 -0.013 0.000 2.431 298 A HA 0.312 4.630 4.320 -0.003 0.000 0.239 298 A C 1.143 178.717 177.584 -0.017 0.000 1.230 298 A CA 0.540 52.566 52.037 -0.017 0.000 0.928 298 A CB 0.368 19.351 19.000 -0.029 0.000 1.006 298 A HN 0.287 nan 8.150 nan 0.000 0.520 299 G N -0.591 108.200 108.800 -0.014 0.000 2.147 299 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.244 299 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.244 299 G C 0.104 174.994 174.900 -0.017 0.000 1.005 299 G CA 0.184 45.276 45.100 -0.013 0.000 0.713 299 G HN 0.782 nan 8.290 nan 0.000 0.515 300 V N 0.836 120.738 119.914 -0.020 0.000 2.488 300 V HA 0.260 4.378 4.120 -0.003 0.000 0.277 300 V C 0.993 177.077 176.094 -0.017 0.000 1.046 300 V CA -0.290 61.996 62.300 -0.022 0.000 0.986 300 V CB 1.563 33.371 31.823 -0.025 0.000 0.989 300 V HN 0.428 nan 8.190 nan 0.000 0.475 301 E N 3.066 123.256 120.200 -0.017 0.000 2.338 301 E HA 0.409 4.757 4.350 -0.003 0.000 0.272 301 E C -0.935 175.660 176.600 -0.009 0.000 1.029 301 E CA -0.068 56.326 56.400 -0.011 0.000 0.872 301 E CB 1.655 31.348 29.700 -0.011 0.000 1.015 301 E HN 0.447 nan 8.360 nan 0.000 0.417 302 V N 1.999 121.910 119.914 -0.004 0.000 3.102 302 V HA 0.620 4.738 4.120 -0.003 0.000 0.312 302 V C -0.351 175.745 176.094 0.003 0.000 1.135 302 V CA -0.525 61.775 62.300 -0.000 0.000 1.022 302 V CB 2.054 33.877 31.823 0.002 0.000 1.056 302 V HN 0.845 nan 8.190 nan 0.000 0.436 303 A N 1.988 124.813 122.820 0.007 0.000 2.247 303 A HA 0.537 4.855 4.320 -0.003 0.000 0.313 303 A C 1.097 178.690 177.584 0.014 0.000 1.109 303 A CA -0.335 51.707 52.037 0.009 0.000 0.890 303 A CB 0.479 19.485 19.000 0.010 0.000 1.239 303 A HN 0.744 nan 8.150 nan 0.000 0.506 304 K N 0.535 120.943 120.400 0.015 0.000 2.160 304 K HA -0.177 4.141 4.320 -0.003 0.000 0.206 304 K C 0.994 177.608 176.600 0.024 0.000 1.047 304 K CA 2.001 58.299 56.287 0.018 0.000 0.930 304 K CB -0.209 32.301 32.500 0.017 0.000 0.720 304 K HN 0.836 nan 8.250 nan 0.000 0.450 305 N N -0.993 117.724 118.700 0.027 0.000 2.268 305 N HA 0.004 4.742 4.740 -0.003 0.000 0.204 305 N C 0.908 176.442 175.510 0.040 0.000 1.124 305 N CA 0.986 54.058 53.050 0.037 0.000 0.838 305 N CB 0.334 38.845 38.487 0.041 0.000 0.994 305 N HN 0.202 nan 8.380 nan 0.000 0.489 306 G N -0.895 107.923 108.800 0.031 0.000 2.176 306 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.253 306 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.253 306 G C 0.254 175.171 174.900 0.028 0.000 0.979 306 G CA 0.163 45.281 45.100 0.030 0.000 0.641 306 G HN 0.824 nan 8.290 nan 0.000 0.530 307 A N 0.231 123.068 122.820 0.027 0.000 2.440 307 A HA 0.635 4.953 4.320 -0.003 0.000 0.251 307 A C 0.664 178.256 177.584 0.013 0.000 1.089 307 A CA -0.020 52.031 52.037 0.024 0.000 0.779 307 A CB 0.192 19.205 19.000 0.021 0.000 1.022 307 A HN 0.780 nan 8.150 nan 0.000 0.492 308 I N 3.001 123.577 120.570 0.010 0.000 2.436 308 I HA 0.042 4.210 4.170 -0.003 0.000 0.289 308 I C 0.456 176.572 176.117 -0.002 0.000 1.083 308 I CA 0.060 61.361 61.300 0.002 0.000 1.372 308 I CB 0.595 38.595 38.000 -0.001 0.000 1.408 308 I HN 0.608 nan 8.210 nan 0.000 0.516 309 K N 6.470 126.866 120.400 -0.006 0.000 2.416 309 K HA 0.271 4.589 4.320 -0.003 0.000 0.283 309 K C -0.368 176.225 176.600 -0.012 0.000 1.037 309 K CA -0.122 56.160 56.287 -0.008 0.000 0.995 309 K CB 0.725 33.220 32.500 -0.008 0.000 0.938 309 K HN 0.509 nan 8.250 nan 0.000 0.475 310 V N -0.838 119.072 119.914 -0.006 0.000 3.102 310 V HA 0.438 4.556 4.120 -0.003 0.000 0.312 310 V C -0.587 175.518 176.094 0.017 0.000 1.135 310 V CA -1.222 61.079 62.300 0.001 0.000 1.022 310 V CB 1.943 33.781 31.823 0.024 0.000 1.056 310 V HN 0.791 nan 8.190 nan 0.000 0.436 311 D N 1.406 121.832 120.400 0.044 0.000 2.529 311 D HA 0.615 5.253 4.640 -0.003 0.000 0.273 311 D C 1.256 177.605 176.300 0.081 0.000 1.197 311 D CA -0.117 53.927 54.000 0.073 0.000 1.070 311 D CB 1.165 42.034 40.800 0.115 0.000 1.134 311 D HN 0.839 nan 8.370 nan 0.000 0.590 312 A N -0.961 121.885 122.820 0.043 0.000 2.042 312 A HA -0.224 4.094 4.320 -0.003 0.000 0.222 312 A C 1.450 178.887 177.584 -0.245 0.000 1.167 312 A CA 1.304 53.274 52.037 -0.113 0.000 0.649 312 A CB -1.202 17.649 19.000 -0.248 0.000 0.809 312 A HN 0.602 nan 8.150 nan 0.000 0.457 313 Y N -0.624 119.756 120.300 0.134 0.000 2.461 313 Y HA 0.238 4.786 4.550 -0.003 0.000 0.277 313 Y C 1.238 177.315 175.900 0.294 0.000 1.182 313 Y CA 0.312 58.528 58.100 0.194 0.000 1.276 313 Y CB -0.067 38.512 38.460 0.198 0.000 1.087 313 Y HN 0.279 nan 8.280 nan 0.000 0.519 314 S N -0.195 115.676 115.700 0.286 0.000 3.490 314 S HA -0.246 4.222 4.470 -0.003 0.000 0.301 314 S C 0.281 174.990 174.600 0.181 0.000 1.233 314 S CA 0.737 59.090 58.200 0.254 0.000 0.914 314 S CB -1.323 62.066 63.200 0.316 0.000 1.047 314 S HN 0.558 nan 8.310 nan 0.000 0.602 315 K N 2.283 122.680 120.400 -0.006 0.000 2.172 315 K HA 0.424 4.743 4.320 -0.003 0.000 0.276 315 K C 0.995 177.445 176.600 -0.249 0.000 1.013 315 K CA 0.137 56.117 56.287 -0.513 0.000 0.913 315 K CB 0.780 32.960 32.500 -0.533 0.000 1.055 315 K HN 0.371 nan 8.250 nan 0.000 0.461 316 T N 0.146 114.545 114.554 -0.258 0.000 2.793 316 T HA 0.020 4.368 4.350 -0.003 0.000 0.299 316 T C 1.352 175.985 174.700 -0.112 0.000 1.038 316 T CA -0.173 61.852 62.100 -0.125 0.000 0.948 316 T CB 0.319 69.135 68.868 -0.088 0.000 1.231 316 T HN 0.740 nan 8.240 nan 0.000 0.538 317 N N -0.328 118.331 118.700 -0.067 0.000 2.381 317 N HA -0.063 4.675 4.740 -0.003 0.000 0.182 317 N C 0.293 175.771 175.510 -0.055 0.000 1.025 317 N CA 0.382 53.401 53.050 -0.051 0.000 0.888 317 N CB -0.796 37.673 38.487 -0.031 0.000 0.965 317 N HN 0.398 nan 8.380 nan 0.000 0.438 318 V N 2.865 122.740 119.914 -0.065 0.000 2.385 318 V HA 0.058 4.176 4.120 -0.003 0.000 0.269 318 V C 0.578 176.627 176.094 -0.075 0.000 1.043 318 V CA -0.588 61.678 62.300 -0.055 0.000 0.906 318 V CB 1.378 33.169 31.823 -0.052 0.000 0.995 318 V HN 0.046 nan 8.190 nan 0.000 0.467 319 D N 3.682 124.055 120.400 -0.046 0.000 2.228 319 D HA -0.169 4.469 4.640 -0.003 0.000 0.203 319 D C 1.598 177.936 176.300 0.063 0.000 0.988 319 D CA 1.488 55.472 54.000 -0.026 0.000 0.864 319 D CB -0.037 40.777 40.800 0.024 0.000 0.928 319 D HN 0.757 nan 8.370 nan 0.000 0.469 320 N N 0.561 119.292 118.700 0.052 0.000 2.322 320 N HA -0.035 4.703 4.740 -0.003 0.000 0.194 320 N C 0.088 175.754 175.510 0.261 0.000 1.126 320 N CA -0.029 53.106 53.050 0.143 0.000 0.845 320 N CB 0.372 38.751 38.487 -0.180 0.000 0.976 320 N HN 0.173 nan 8.380 nan 0.000 0.475 321 I N 1.345 121.980 120.570 0.109 0.000 2.382 321 I HA 0.291 4.460 4.170 -0.003 0.000 0.286 321 I C -0.991 175.126 176.117 -0.000 0.000 1.002 321 I CA -0.848 60.512 61.300 0.100 0.000 1.135 321 I CB 0.881 38.876 38.000 -0.009 0.000 1.288 321 I HN -0.161 nan 8.210 nan 0.000 0.448 322 Y N 4.273 124.612 120.300 0.065 0.000 2.528 322 Y HA 0.796 5.344 4.550 -0.003 0.000 0.335 322 Y C 0.213 176.063 175.900 -0.084 0.000 1.093 322 Y CA -0.849 57.263 58.100 0.021 0.000 1.134 322 Y CB 2.151 40.643 38.460 0.053 0.000 1.253 322 Y HN 0.538 nan 8.280 nan 0.000 0.478 323 A N 3.444 126.307 122.820 0.071 0.000 2.429 323 A HA 0.762 5.080 4.320 -0.003 0.000 0.289 323 A C -1.173 176.433 177.584 0.036 0.000 1.043 323 A CA -0.556 51.489 52.037 0.013 0.000 0.722 323 A CB 0.569 19.572 19.000 0.005 0.000 1.243 323 A HN 0.718 nan 8.150 nan 0.000 0.415 324 I N -0.356 120.222 120.570 0.012 0.000 3.108 324 I HA 0.982 5.150 4.170 -0.003 0.000 0.312 324 I C 0.477 176.623 176.117 0.048 0.000 1.095 324 I CA -0.363 60.967 61.300 0.048 0.000 1.000 324 I CB 2.070 40.099 38.000 0.048 0.000 1.229 324 I HN 1.844 nan 8.210 nan 0.000 0.454 325 G N 2.718 111.562 108.800 0.073 0.000 2.615 325 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.218 325 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.218 325 G C -0.157 174.786 174.900 0.072 0.000 1.339 325 G CA 0.369 45.514 45.100 0.074 0.000 0.884 325 G HN 0.789 nan 8.290 nan 0.000 0.559 326 D N -0.686 119.763 120.400 0.082 0.000 2.149 326 D HA -0.064 4.574 4.640 -0.003 0.000 0.198 326 D C 2.518 178.862 176.300 0.073 0.000 0.990 326 D CA 1.413 55.466 54.000 0.087 0.000 0.839 326 D CB -0.287 40.580 40.800 0.112 0.000 0.948 326 D HN 0.576 nan 8.370 nan 0.000 0.460 327 V N 1.116 121.069 119.914 0.065 0.000 2.982 327 V HA -0.189 3.929 4.120 -0.003 0.000 0.265 327 V C 1.940 178.057 176.094 0.037 0.000 1.122 327 V CA 2.312 64.643 62.300 0.051 0.000 1.143 327 V CB -0.651 31.194 31.823 0.037 0.000 0.726 327 V HN 0.399 nan 8.190 nan 0.000 0.507 328 T N -4.028 110.546 114.554 0.034 0.000 3.086 328 T HA 0.087 4.435 4.350 -0.003 0.000 0.250 328 T C 0.890 175.592 174.700 0.003 0.000 1.074 328 T CA 0.530 62.639 62.100 0.015 0.000 0.988 328 T CB -0.279 68.596 68.868 0.011 0.000 0.988 328 T HN 0.468 nan 8.240 nan 0.000 0.530 329 D N 1.081 121.493 120.400 0.020 0.000 2.686 329 D HA -0.179 4.459 4.640 -0.003 0.000 0.235 329 D C 0.834 177.125 176.300 -0.016 0.000 1.160 329 D CA 0.599 54.610 54.000 0.018 0.000 0.645 329 D CB -0.806 40.009 40.800 0.025 0.000 1.039 329 D HN 0.606 nan 8.370 nan 0.000 0.423 330 R N -1.060 119.414 120.500 -0.043 0.000 1.921 330 R HA 0.422 4.760 4.340 -0.003 0.000 0.190 330 R C 0.189 176.456 176.300 -0.055 0.000 1.595 330 R CA 0.284 56.307 56.100 -0.129 0.000 1.236 330 R CB 0.566 30.665 30.300 -0.335 0.000 1.010 330 R HN 0.036 nan 8.270 nan 0.000 0.482 331 V N 2.503 122.420 119.914 0.006 0.000 2.419 331 V HA 0.256 4.374 4.120 -0.003 0.000 0.287 331 V C -0.212 175.937 176.094 0.090 0.000 1.017 331 V CA -0.315 62.026 62.300 0.069 0.000 0.844 331 V CB 1.653 33.551 31.823 0.126 0.000 1.011 331 V HN 0.367 nan 8.190 nan 0.000 0.429 332 M N 6.624 126.279 119.600 0.092 0.000 3.593 332 M HA 0.346 4.824 4.480 -0.003 0.000 0.204 332 M C -0.899 175.476 176.300 0.124 0.000 1.569 332 M CA 0.741 56.111 55.300 0.117 0.000 1.694 332 M CB -0.716 31.970 32.600 0.143 0.000 1.149 332 M HN 0.425 nan 8.290 nan 0.000 0.552 333 L N -0.990 120.295 121.223 0.103 0.000 2.409 333 L HA 0.381 4.719 4.340 -0.003 0.000 0.262 333 L C 1.220 178.142 176.870 0.086 0.000 0.992 333 L CA -0.598 54.295 54.840 0.088 0.000 0.817 333 L CB 2.174 44.265 42.059 0.053 0.000 1.350 333 L HN 0.162 nan 8.230 nan 0.000 0.411 334 T N 0.977 115.581 114.554 0.083 0.000 2.684 334 T HA -0.090 4.258 4.350 -0.003 0.000 0.267 334 T C -1.122 173.615 174.700 0.062 0.000 1.036 334 T CA 1.916 64.061 62.100 0.074 0.000 1.148 334 T CB -0.501 68.408 68.868 0.069 0.000 0.863 334 T HN 0.468 nan 8.240 nan 0.000 0.436 335 P HA 0.017 nan 4.420 nan 0.000 0.218 335 P C 1.525 178.848 177.300 0.037 0.000 1.149 335 P CA 0.509 63.632 63.100 0.038 0.000 0.817 335 P CB -0.104 31.612 31.700 0.028 0.000 0.785 336 V N 0.175 120.119 119.914 0.049 0.000 2.358 336 V HA -0.226 3.892 4.120 -0.003 0.000 0.246 336 V C 2.450 178.590 176.094 0.077 0.000 1.047 336 V CA 2.162 64.496 62.300 0.057 0.000 1.035 336 V CB -1.711 30.174 31.823 0.104 0.000 0.658 336 V HN 0.095 nan 8.190 nan 0.000 0.452 337 A N 0.107 122.978 122.820 0.086 0.000 1.908 337 A HA -0.200 4.118 4.320 -0.003 0.000 0.218 337 A C 2.191 179.822 177.584 0.079 0.000 1.181 337 A CA 2.041 54.130 52.037 0.088 0.000 0.627 337 A CB -0.584 18.465 19.000 0.082 0.000 0.818 337 A HN 0.504 nan 8.150 nan 0.000 0.445 338 I N -0.154 120.457 120.570 0.069 0.000 2.226 338 I HA -0.274 3.895 4.170 -0.003 0.000 0.245 338 I C 2.557 178.716 176.117 0.070 0.000 1.100 338 I CA 1.473 62.814 61.300 0.068 0.000 1.374 338 I CB -0.432 37.601 38.000 0.056 0.000 1.057 338 I HN 0.482 nan 8.210 nan 0.000 0.413 339 N N 1.011 119.741 118.700 0.050 0.000 2.084 339 N HA -0.209 4.529 4.740 -0.003 0.000 0.190 339 N C 1.730 177.271 175.510 0.052 0.000 1.030 339 N CA 1.524 54.594 53.050 0.032 0.000 0.849 339 N CB 0.032 38.510 38.487 -0.015 0.000 1.012 339 N HN 0.418 nan 8.380 nan 0.000 0.423 340 E N -0.424 119.816 120.200 0.066 0.000 2.160 340 E HA -0.123 4.225 4.350 -0.003 0.000 0.195 340 E C 1.895 178.588 176.600 0.154 0.000 0.991 340 E CA 0.943 57.408 56.400 0.110 0.000 0.810 340 E CB -0.220 29.565 29.700 0.141 0.000 0.742 340 E HN 0.451 nan 8.360 nan 0.000 0.466 341 G N 1.169 110.054 108.800 0.141 0.000 2.394 341 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.215 341 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.215 341 G C 1.692 176.733 174.900 0.235 0.000 1.165 341 G CA 0.705 45.915 45.100 0.184 0.000 0.784 341 G HN 0.336 nan 8.290 nan 0.000 0.535 342 A N 1.323 124.242 122.820 0.165 0.000 1.877 342 A HA 0.271 4.589 4.320 -0.003 0.000 0.216 342 A C 2.825 180.483 177.584 0.124 0.000 1.186 342 A CA 2.268 54.392 52.037 0.144 0.000 0.620 342 A CB -0.887 18.175 19.000 0.103 0.000 0.822 342 A HN 0.788 nan 8.150 nan 0.000 0.443 343 A N -0.972 121.915 122.820 0.111 0.000 1.940 343 A HA -0.099 4.220 4.320 -0.003 0.000 0.219 343 A C 2.055 179.695 177.584 0.093 0.000 1.176 343 A CA 1.732 53.824 52.037 0.091 0.000 0.631 343 A CB -0.775 18.272 19.000 0.079 0.000 0.814 343 A HN 0.848 nan 8.150 nan 0.000 0.446 344 F N 0.798 120.752 119.950 0.006 0.000 2.134 344 F HA -0.148 4.377 4.527 -0.003 0.000 0.299 344 F C 2.078 177.776 175.800 -0.169 0.000 1.097 344 F CA 2.016 59.958 58.000 -0.097 0.000 1.264 344 F CB -0.393 38.563 39.000 -0.073 0.000 1.001 344 F HN 0.017 nan 8.300 nan 0.000 0.479 345 V N 0.675 120.470 119.914 -0.198 0.000 2.358 345 V HA -0.272 3.846 4.120 -0.003 0.000 0.246 345 V C 2.159 178.101 176.094 -0.252 0.000 1.047 345 V CA 2.149 64.318 62.300 -0.218 0.000 1.035 345 V CB -0.793 31.136 31.823 0.176 0.000 0.658 345 V HN 0.279 nan 8.190 nan 0.000 0.452 346 D N 0.143 120.473 120.400 -0.116 0.000 2.104 346 D HA -0.152 4.486 4.640 -0.003 0.000 0.194 346 D C 2.332 178.499 176.300 -0.222 0.000 0.994 346 D CA 2.008 55.947 54.000 -0.102 0.000 0.830 346 D CB -0.442 40.347 40.800 -0.018 0.000 0.959 346 D HN 0.381 nan 8.370 nan 0.000 0.452 347 T N 0.050 114.451 114.554 -0.255 0.000 2.720 347 T HA -0.136 4.212 4.350 -0.003 0.000 0.268 347 T C 2.068 176.467 174.700 -0.502 0.000 1.037 347 T CA 1.954 63.881 62.100 -0.289 0.000 1.144 347 T CB -0.175 68.596 68.868 -0.162 0.000 0.864 347 T HN 0.190 nan 8.240 nan 0.000 0.444 348 V N -2.006 117.372 119.914 -0.893 0.000 2.922 348 V HA 0.302 4.420 4.120 -0.003 0.000 0.242 348 V C 1.461 176.901 176.094 -1.090 0.000 1.094 348 V CA 0.592 62.209 62.300 -1.139 0.000 1.106 348 V CB -0.599 30.117 31.823 -1.846 0.000 0.799 348 V HN 0.300 nan 8.190 nan 0.000 0.474 349 F N 1.371 120.943 119.950 -0.630 0.000 2.660 349 F HA 0.778 5.303 4.527 -0.003 0.000 0.302 349 F C 1.522 176.909 175.800 -0.687 0.000 1.103 349 F CA 0.329 57.977 58.000 -0.588 0.000 1.340 349 F CB 0.204 38.854 39.000 -0.582 0.000 1.048 349 F HN 0.362 nan 8.300 nan 0.000 0.551 350 A N -0.761 121.812 122.820 -0.412 0.000 2.733 350 A HA 0.222 4.540 4.320 -0.003 0.000 0.232 350 A C 0.780 178.260 177.584 -0.174 0.000 1.251 350 A CA -0.215 51.648 52.037 -0.290 0.000 1.015 350 A CB -0.704 18.151 19.000 -0.241 0.000 1.291 350 A HN 0.275 nan 8.150 nan 0.000 0.595 351 N N 0.404 118.982 118.700 -0.202 0.000 2.678 351 N HA -0.222 4.516 4.740 -0.003 0.000 0.249 351 N C 0.069 175.518 175.510 -0.103 0.000 1.119 351 N CA 1.405 54.367 53.050 -0.147 0.000 0.718 351 N CB -1.052 37.373 38.487 -0.105 0.000 1.060 351 N HN 0.822 nan 8.380 nan 0.000 0.552 352 K N -0.807 119.534 120.400 -0.099 0.000 2.682 352 K HA 0.306 4.624 4.320 -0.003 0.000 0.189 352 K C -2.870 173.716 176.600 -0.024 0.000 1.062 352 K CA -1.716 54.542 56.287 -0.048 0.000 0.997 352 K CB 0.956 33.441 32.500 -0.025 0.000 1.405 352 K HN -0.088 nan 8.250 nan 0.000 0.588 353 P HA -0.080 nan 4.420 nan 0.000 0.256 353 P C -0.856 176.582 177.300 0.230 0.000 1.173 353 P CA 0.319 63.446 63.100 0.044 0.000 0.768 353 P CB 0.475 32.107 31.700 -0.114 0.000 0.758 354 R N 2.574 123.231 120.500 0.262 0.000 2.599 354 R HA 0.677 5.016 4.340 -0.003 0.000 0.295 354 R C -0.849 175.505 176.300 0.089 0.000 0.963 354 R CA -0.855 55.350 56.100 0.174 0.000 0.883 354 R CB 2.432 32.778 30.300 0.076 0.000 1.171 354 R HN 0.485 nan 8.270 nan 0.000 0.450 355 A N 2.262 125.006 122.820 -0.127 0.000 2.330 355 A HA 0.461 4.779 4.320 -0.003 0.000 0.327 355 A C -0.349 177.136 177.584 -0.165 0.000 1.155 355 A CA -0.473 51.363 52.037 -0.336 0.000 0.803 355 A CB 1.469 20.099 19.000 -0.616 0.000 1.208 355 A HN 0.616 nan 8.150 nan 0.000 0.477 356 T N 1.570 116.033 114.554 -0.151 0.000 2.907 356 T HA 0.220 4.568 4.350 -0.003 0.000 0.298 356 T C -0.309 174.184 174.700 -0.346 0.000 1.017 356 T CA 0.381 62.335 62.100 -0.244 0.000 1.118 356 T CB 0.495 69.173 68.868 -0.316 0.000 0.948 356 T HN 0.627 nan 8.240 nan 0.000 0.531 357 D N 1.237 121.463 120.400 -0.290 0.000 2.380 357 D HA 0.138 4.776 4.640 -0.003 0.000 0.230 357 D C 0.191 176.335 176.300 -0.260 0.000 1.154 357 D CA -0.377 53.506 54.000 -0.195 0.000 0.859 357 D CB 0.453 41.189 40.800 -0.106 0.000 1.045 357 D HN 0.544 nan 8.370 nan 0.000 0.495 358 H N 1.239 120.299 119.070 -0.018 0.000 2.592 358 H HA 0.175 4.729 4.556 -0.003 0.000 0.291 358 H C 0.376 175.697 175.328 -0.012 0.000 1.052 358 H CA 0.048 56.090 56.048 -0.010 0.000 1.175 358 H CB 0.202 29.963 29.762 -0.002 0.000 1.378 358 H HN 0.256 nan 8.280 nan 0.000 0.576 359 T N -1.913 112.662 114.554 0.035 0.000 2.918 359 T HA 0.277 4.625 4.350 -0.003 0.000 0.286 359 T C 0.241 174.912 174.700 -0.048 0.000 1.026 359 T CA -1.144 60.956 62.100 -0.000 0.000 1.031 359 T CB 1.801 70.663 68.868 -0.011 0.000 1.046 359 T HN 0.147 nan 8.240 nan 0.000 0.479 360 K N -0.332 120.018 120.400 -0.084 0.000 3.209 360 K HA -0.111 4.207 4.320 -0.003 0.000 0.289 360 K C -0.240 176.321 176.600 -0.066 0.000 1.191 360 K CA 0.396 56.623 56.287 -0.100 0.000 0.851 360 K CB -2.786 29.657 32.500 -0.095 0.000 1.242 360 K HN 0.619 nan 8.250 nan 0.000 0.480 361 V N 1.227 121.115 119.914 -0.044 0.000 2.427 361 V HA 0.360 4.478 4.120 -0.003 0.000 0.268 361 V C 1.127 177.200 176.094 -0.035 0.000 1.046 361 V CA 0.015 62.297 62.300 -0.030 0.000 0.970 361 V CB 1.192 33.013 31.823 -0.002 0.000 1.001 361 V HN 0.388 nan 8.190 nan 0.000 0.476 362 A N 5.259 128.058 122.820 -0.035 0.000 2.286 362 A HA 0.783 5.101 4.320 -0.003 0.000 0.286 362 A C 0.138 177.707 177.584 -0.025 0.000 1.097 362 A CA -0.098 51.918 52.037 -0.036 0.000 0.821 362 A CB 0.764 19.741 19.000 -0.038 0.000 1.076 362 A HN 1.373 nan 8.150 nan 0.000 0.490 363 C N -1.089 118.199 119.300 -0.021 0.000 3.318 363 C HA 0.958 5.416 4.460 -0.003 0.000 0.322 363 C C -0.179 174.786 174.990 -0.042 0.000 1.398 363 C CA -0.104 58.898 59.018 -0.025 0.000 1.339 363 C CB 0.920 28.642 27.740 -0.031 0.000 1.668 363 C HN 1.882 nan 8.230 nan 0.000 0.462 364 A N 0.605 123.360 122.820 -0.108 0.000 2.413 364 A HA 0.880 5.198 4.320 -0.003 0.000 0.307 364 A C -1.280 176.137 177.584 -0.278 0.000 1.087 364 A CA -0.548 51.332 52.037 -0.261 0.000 0.750 364 A CB 1.581 20.274 19.000 -0.512 0.000 1.296 364 A HN 1.647 nan 8.150 nan 0.000 0.423 365 V N 1.733 121.445 119.914 -0.337 0.000 2.376 365 V HA 0.273 4.391 4.120 -0.003 0.000 0.287 365 V C -0.871 175.078 176.094 -0.242 0.000 1.015 365 V CA -0.061 62.116 62.300 -0.205 0.000 0.834 365 V CB 0.701 32.348 31.823 -0.293 0.000 1.001 365 V HN 0.768 nan 8.190 nan 0.000 0.428 366 F N 3.146 123.075 119.950 -0.035 0.000 2.798 366 F HA 0.137 4.663 4.527 -0.003 0.000 0.324 366 F C 1.579 177.341 175.800 -0.062 0.000 1.210 366 F CA -0.144 57.828 58.000 -0.047 0.000 1.379 366 F CB -0.349 38.627 39.000 -0.040 0.000 1.368 366 F HN 0.543 nan 8.300 nan 0.000 0.565 367 S N -0.216 115.491 115.700 0.011 0.000 2.641 367 S HA 0.537 5.005 4.470 -0.003 0.000 0.261 367 S C -0.078 174.517 174.600 -0.007 0.000 1.257 367 S CA -0.737 57.455 58.200 -0.013 0.000 0.983 367 S CB 1.420 64.581 63.200 -0.066 0.000 0.990 367 S HN 0.231 nan 8.310 nan 0.000 0.572 368 I N 2.548 123.114 120.570 -0.006 0.000 2.428 368 I HA 0.327 4.495 4.170 -0.003 0.000 0.279 368 I C -2.227 173.895 176.117 0.009 0.000 1.040 368 I CA -1.952 59.351 61.300 0.006 0.000 1.171 368 I CB 1.462 39.473 38.000 0.018 0.000 1.312 368 I HN 0.493 nan 8.210 nan 0.000 0.470 369 P HA 0.445 nan 4.420 nan 0.000 0.282 369 P C -2.831 174.425 177.300 -0.075 0.000 1.259 369 P CA -1.864 61.218 63.100 -0.029 0.000 0.826 369 P CB 1.157 32.836 31.700 -0.034 0.000 1.064 370 P HA 0.379 nan 4.420 nan 0.000 0.278 370 P C -0.577 176.592 177.300 -0.218 0.000 1.258 370 P CA -0.317 62.679 63.100 -0.173 0.000 0.811 370 P CB 1.090 32.664 31.700 -0.211 0.000 1.063 371 M N 0.211 119.651 119.600 -0.266 0.000 2.598 371 M HA 0.631 5.109 4.480 -0.003 0.000 0.317 371 M C 0.123 176.295 176.300 -0.215 0.000 1.179 371 M CA -0.366 54.795 55.300 -0.231 0.000 0.936 371 M CB 2.681 35.135 32.600 -0.243 0.000 1.713 371 M HN 0.441 nan 8.290 nan 0.000 0.460 372 G N 1.364 110.087 108.800 -0.128 0.000 2.753 372 G HA2 0.630 4.588 3.960 -0.003 0.000 0.282 372 G HA3 0.630 4.588 3.960 -0.003 0.000 0.282 372 G C -1.860 173.030 174.900 -0.018 0.000 1.512 372 G CA -0.298 44.747 45.100 -0.092 0.000 1.076 372 G HN 0.537 nan 8.290 nan 0.000 0.545 373 V N 0.946 120.875 119.914 0.025 0.000 2.876 373 V HA 0.813 4.931 4.120 -0.003 0.000 0.312 373 V C -0.732 175.337 176.094 -0.042 0.000 1.085 373 V CA -0.625 61.707 62.300 0.054 0.000 0.945 373 V CB 2.207 34.196 31.823 0.276 0.000 1.017 373 V HN 1.010 nan 8.190 nan 0.000 0.428 374 C N 3.413 122.607 119.300 -0.176 0.000 3.046 374 C HA 0.787 5.245 4.460 -0.003 0.000 0.388 374 C C 0.249 175.098 174.990 -0.234 0.000 1.041 374 C CA 0.549 59.472 59.018 -0.159 0.000 1.241 374 C CB 0.393 28.064 27.740 -0.115 0.000 1.638 374 C HN 2.082 nan 8.230 nan 0.000 0.539 375 G N 4.053 112.761 108.800 -0.153 0.000 2.545 375 G HA2 -0.028 3.930 3.960 -0.003 0.000 0.216 375 G HA3 -0.028 3.930 3.960 -0.003 0.000 0.216 375 G C -1.155 173.737 174.900 -0.014 0.000 1.314 375 G CA -0.152 44.837 45.100 -0.184 0.000 0.906 375 G HN 1.076 nan 8.290 nan 0.000 0.563 376 Y N -0.665 119.650 120.300 0.024 0.000 2.326 376 Y HA 0.536 5.084 4.550 -0.003 0.000 0.333 376 Y C 1.356 177.377 175.900 0.201 0.000 1.240 376 Y CA -0.753 57.394 58.100 0.078 0.000 1.365 376 Y CB 0.870 39.357 38.460 0.045 0.000 1.289 376 Y HN 0.454 nan 8.280 nan 0.000 0.548 377 V N 2.599 122.684 119.914 0.286 0.000 2.716 377 V HA 0.106 4.224 4.120 -0.003 0.000 0.304 377 V C 0.837 176.944 176.094 0.020 0.000 1.053 377 V CA -0.519 61.823 62.300 0.070 0.000 0.984 377 V CB 1.652 33.446 31.823 -0.049 0.000 1.021 377 V HN 0.867 nan 8.190 nan 0.000 0.467 378 E N 1.865 122.045 120.200 -0.033 0.000 2.086 378 E HA -0.316 4.032 4.350 -0.003 0.000 0.205 378 E C 1.736 178.130 176.600 -0.344 0.000 1.027 378 E CA 2.146 58.464 56.400 -0.137 0.000 0.830 378 E CB -0.007 29.668 29.700 -0.042 0.000 0.751 378 E HN 0.807 nan 8.360 nan 0.000 0.456 379 E N 1.000 121.041 120.200 -0.266 0.000 2.048 379 E HA -0.226 4.122 4.350 -0.003 0.000 0.202 379 E C 1.858 178.320 176.600 -0.230 0.000 1.021 379 E CA 1.867 58.115 56.400 -0.253 0.000 0.825 379 E CB -0.223 29.406 29.700 -0.119 0.000 0.756 379 E HN 0.272 nan 8.360 nan 0.000 0.454 380 D N -0.145 120.136 120.400 -0.198 0.000 2.144 380 D HA -0.099 4.539 4.640 -0.003 0.000 0.200 380 D C 1.803 177.887 176.300 -0.360 0.000 0.978 380 D CA 1.444 55.285 54.000 -0.265 0.000 0.833 380 D CB -0.473 40.159 40.800 -0.281 0.000 0.961 380 D HN 0.239 nan 8.370 nan 0.000 0.470 381 A N 1.014 123.645 122.820 -0.316 0.000 1.969 381 A HA 0.022 4.340 4.320 -0.003 0.000 0.218 381 A C 2.301 179.910 177.584 0.042 0.000 1.169 381 A CA 1.872 53.838 52.037 -0.118 0.000 0.635 381 A CB -0.657 18.378 19.000 0.059 0.000 0.810 381 A HN 0.224 nan 8.150 nan 0.000 0.445 382 A N 0.119 122.859 122.820 -0.133 0.000 1.940 382 A HA -0.167 4.151 4.320 -0.003 0.000 0.219 382 A C 1.970 179.536 177.584 -0.029 0.000 1.176 382 A CA 1.788 53.755 52.037 -0.116 0.000 0.631 382 A CB -0.376 18.376 19.000 -0.413 0.000 0.814 382 A HN 0.545 nan 8.150 nan 0.000 0.446 383 K N -1.122 119.229 120.400 -0.082 0.000 2.487 383 K HA 0.079 4.397 4.320 -0.003 0.000 0.192 383 K C 1.501 178.045 176.600 -0.093 0.000 1.027 383 K CA 0.868 57.112 56.287 -0.071 0.000 1.054 383 K CB 0.147 32.592 32.500 -0.091 0.000 0.824 383 K HN 0.459 nan 8.250 nan 0.000 0.510 384 K N -0.224 120.116 120.400 -0.099 0.000 2.450 384 K HA 0.123 4.441 4.320 -0.003 0.000 0.206 384 K C -0.899 175.418 176.600 -0.471 0.000 1.148 384 K CA -0.054 56.077 56.287 -0.261 0.000 1.014 384 K CB 0.715 33.031 32.500 -0.306 0.000 0.966 384 K HN -0.075 nan 8.250 nan 0.000 0.566 385 Y N 1.276 121.580 120.300 0.006 0.000 2.477 385 Y HA 0.094 4.641 4.550 -0.004 0.000 0.347 385 Y C 0.655 176.598 175.900 0.072 0.000 0.981 385 Y CA -1.308 56.824 58.100 0.053 0.000 1.033 385 Y CB 1.587 40.097 38.460 0.083 0.000 1.245 385 Y HN 0.052 nan 8.280 nan 0.000 0.455 386 D N 1.611 122.140 120.400 0.215 0.000 2.421 386 D HA -0.266 4.372 4.640 -0.003 0.000 0.195 386 D C -0.358 176.061 176.300 0.198 0.000 1.022 386 D CA 1.821 55.923 54.000 0.170 0.000 0.871 386 D CB -0.095 40.806 40.800 0.168 0.000 1.026 386 D HN 0.722 nan 8.370 nan 0.000 0.462 387 Q N -0.050 119.901 119.800 0.252 0.000 2.284 387 Q HA 0.560 4.898 4.340 -0.003 0.000 0.269 387 Q C -0.879 175.320 176.000 0.332 0.000 1.026 387 Q CA -1.017 54.953 55.803 0.279 0.000 0.831 387 Q CB 2.778 31.663 28.738 0.245 0.000 1.322 387 Q HN 0.260 nan 8.270 nan 0.000 0.419 388 V N -0.842 119.270 119.914 0.330 0.000 2.628 388 V HA 1.003 5.121 4.120 -0.003 0.000 0.306 388 V C -0.619 175.599 176.094 0.207 0.000 1.045 388 V CA -0.482 61.973 62.300 0.258 0.000 0.905 388 V CB 1.347 33.280 31.823 0.183 0.000 0.997 388 V HN 0.964 nan 8.190 nan 0.000 0.436 389 A N 4.189 127.057 122.820 0.080 0.000 2.317 389 A HA 0.856 5.174 4.320 -0.003 0.000 0.327 389 A C -0.538 176.868 177.584 -0.297 0.000 1.178 389 A CA -0.664 51.157 52.037 -0.359 0.000 0.817 389 A CB 1.544 20.349 19.000 -0.324 0.000 1.189 389 A HN 1.416 nan 8.150 nan 0.000 0.489 390 V N 2.941 122.491 119.914 -0.607 0.000 2.409 390 V HA 0.368 4.487 4.120 -0.003 0.000 0.291 390 V C -1.187 174.593 176.094 -0.524 0.000 1.020 390 V CA -0.419 61.619 62.300 -0.437 0.000 0.848 390 V CB 0.619 32.069 31.823 -0.621 0.000 0.990 390 V HN 0.753 nan 8.190 nan 0.000 0.430 391 Y N 2.444 122.596 120.300 -0.246 0.000 2.361 391 Y HA 0.700 5.249 4.550 -0.002 0.000 0.332 391 Y C 0.341 176.199 175.900 -0.070 0.000 1.101 391 Y CA -0.823 57.188 58.100 -0.150 0.000 1.137 391 Y CB 1.528 39.939 38.460 -0.082 0.000 1.207 391 Y HN 0.686 nan 8.280 nan 0.000 0.463 392 E N 1.066 121.334 120.200 0.115 0.000 2.343 392 E HA 0.619 4.967 4.350 -0.003 0.000 0.278 392 E C -1.742 174.948 176.600 0.150 0.000 0.910 392 E CA -0.553 55.919 56.400 0.120 0.000 0.757 392 E CB 1.893 31.648 29.700 0.093 0.000 1.218 392 E HN 0.525 nan 8.360 nan 0.000 0.435 393 S N 2.176 117.983 115.700 0.179 0.000 2.543 393 S HA 0.568 5.036 4.470 -0.003 0.000 0.271 393 S C -1.795 172.958 174.600 0.254 0.000 1.148 393 S CA -0.429 57.912 58.200 0.236 0.000 0.914 393 S CB 1.811 65.185 63.200 0.291 0.000 1.096 393 S HN 0.414 nan 8.310 nan 0.000 0.471 394 S N 2.802 118.663 115.700 0.269 0.000 2.595 394 S HA 1.000 5.468 4.470 -0.003 0.000 0.281 394 S C -1.675 173.124 174.600 0.332 0.000 1.117 394 S CA -0.626 57.661 58.200 0.146 0.000 0.873 394 S CB 0.936 64.177 63.200 0.069 0.000 1.108 394 S HN 1.173 nan 8.310 nan 0.000 0.477 395 F N -1.049 118.991 119.950 0.150 0.000 2.769 395 F HA 0.509 5.033 4.527 -0.004 0.000 0.313 395 F C -0.920 174.961 175.800 0.135 0.000 1.146 395 F CA -0.906 57.167 58.000 0.122 0.000 0.934 395 F CB 0.941 40.003 39.000 0.104 0.000 1.283 395 F HN 0.328 nan 8.300 nan 0.000 0.443 396 T N 3.050 117.781 114.554 0.295 0.000 2.743 396 T HA 0.495 4.843 4.350 -0.003 0.000 0.292 396 T C -2.628 172.246 174.700 0.290 0.000 0.972 396 T CA -1.142 61.084 62.100 0.209 0.000 0.967 396 T CB 1.002 69.958 68.868 0.146 0.000 0.926 396 T HN 0.320 nan 8.240 nan 0.000 0.459 397 P HA 0.088 nan 4.420 nan 0.000 0.265 397 P C 1.163 178.520 177.300 0.094 0.000 1.187 397 P CA -0.309 62.917 63.100 0.210 0.000 0.766 397 P CB 0.606 32.373 31.700 0.113 0.000 0.820 398 L N 2.736 123.992 121.223 0.055 0.000 2.042 398 L HA -0.210 4.128 4.340 -0.003 0.000 0.210 398 L C 2.122 179.012 176.870 0.034 0.000 1.076 398 L CA 2.032 56.895 54.840 0.039 0.000 0.749 398 L CB -0.468 41.603 42.059 0.020 0.000 0.893 398 L HN 0.528 nan 8.230 nan 0.000 0.432 399 M N -2.179 117.421 119.600 -0.000 0.000 2.260 399 M HA -0.244 4.234 4.480 -0.003 0.000 0.261 399 M C 1.722 178.073 176.300 0.085 0.000 1.066 399 M CA 1.761 57.120 55.300 0.098 0.000 1.082 399 M CB -0.870 31.718 32.600 -0.019 0.000 1.388 399 M HN 0.139 nan 8.290 nan 0.000 0.419 400 H N 0.763 119.903 119.070 0.117 0.000 2.529 400 H HA 0.154 4.708 4.556 -0.003 0.000 0.277 400 H C 1.440 176.777 175.328 0.015 0.000 0.999 400 H CA 0.695 56.773 56.048 0.049 0.000 1.256 400 H CB -0.364 29.388 29.762 -0.016 0.000 1.402 400 H HN 0.561 nan 8.280 nan 0.000 0.566 401 N N 0.327 119.094 118.700 0.112 0.000 2.354 401 N HA -0.024 4.714 4.740 -0.003 0.000 0.179 401 N C 1.728 177.241 175.510 0.004 0.000 1.021 401 N CA 0.506 53.590 53.050 0.056 0.000 0.887 401 N CB 0.425 38.936 38.487 0.041 0.000 0.974 401 N HN 0.386 nan 8.380 nan 0.000 0.437 402 I N 0.066 120.615 120.570 -0.035 0.000 3.265 402 I HA -0.076 4.092 4.170 -0.003 0.000 0.282 402 I C 2.086 178.083 176.117 -0.199 0.000 1.207 402 I CA 0.306 61.483 61.300 -0.205 0.000 1.449 402 I CB 0.052 37.765 38.000 -0.479 0.000 1.121 402 I HN 0.050 nan 8.210 nan 0.000 0.442 403 S N 0.179 115.907 115.700 0.047 0.000 2.414 403 S HA 0.090 4.558 4.470 -0.003 0.000 0.227 403 S C 1.714 176.393 174.600 0.132 0.000 1.022 403 S CA 1.034 59.366 58.200 0.220 0.000 0.958 403 S CB 0.420 63.919 63.200 0.498 0.000 0.797 403 S HN 0.539 nan 8.310 nan 0.000 0.493 404 G N 0.422 109.272 108.800 0.084 0.000 2.481 404 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.200 404 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.200 404 G C 0.407 175.320 174.900 0.022 0.000 1.012 404 G CA -0.032 45.104 45.100 0.059 0.000 0.676 404 G HN 0.724 nan 8.290 nan 0.000 0.488 405 S N 2.775 118.420 115.700 -0.092 0.000 4.183 405 S HA 0.357 4.825 4.470 -0.003 0.000 0.195 405 S C 1.741 176.041 174.600 -0.500 0.000 1.421 405 S CA 0.924 58.831 58.200 -0.489 0.000 0.920 405 S CB 0.322 63.017 63.200 -0.840 0.000 1.525 405 S HN 0.974 nan 8.310 nan 0.000 0.447 406 T N -0.607 113.845 114.554 -0.170 0.000 2.881 406 T HA -0.217 4.131 4.350 -0.003 0.000 0.270 406 T C 1.643 176.304 174.700 -0.066 0.000 1.068 406 T CA 1.006 63.076 62.100 -0.050 0.000 1.131 406 T CB -0.809 68.086 68.868 0.044 0.000 0.871 406 T HN 0.734 nan 8.240 nan 0.000 0.479 407 Y N 1.300 121.591 120.300 -0.015 0.000 2.497 407 Y HA 0.335 4.882 4.550 -0.004 0.000 0.292 407 Y C 1.014 176.889 175.900 -0.041 0.000 1.137 407 Y CA -0.561 57.525 58.100 -0.024 0.000 1.285 407 Y CB -0.590 37.850 38.460 -0.033 0.000 0.991 407 Y HN 0.018 nan 8.280 nan 0.000 0.556 408 K N 3.106 123.170 120.400 -0.559 0.000 2.054 408 K HA 0.087 4.405 4.320 -0.003 0.000 0.242 408 K C -0.359 176.190 176.600 -0.085 0.000 1.157 408 K CA 0.230 56.304 56.287 -0.354 0.000 1.079 408 K CB 0.028 32.129 32.500 -0.665 0.000 1.331 408 K HN 0.347 nan 8.250 nan 0.000 0.317 409 K N 1.658 122.031 120.400 -0.045 0.000 2.118 409 K HA 0.216 4.534 4.320 -0.003 0.000 0.267 409 K C -0.452 176.070 176.600 -0.130 0.000 0.991 409 K CA -0.628 55.626 56.287 -0.056 0.000 0.916 409 K CB 0.841 33.311 32.500 -0.050 0.000 1.041 409 K HN 0.179 nan 8.250 nan 0.000 0.455 410 F N 3.227 122.914 119.950 -0.438 0.000 2.420 410 F HA 0.387 4.912 4.527 -0.004 0.000 0.342 410 F C -0.316 175.122 175.800 -0.604 0.000 1.113 410 F CA -0.579 57.087 58.000 -0.555 0.000 1.059 410 F CB 1.022 39.529 39.000 -0.822 0.000 1.128 410 F HN 0.379 nan 8.300 nan 0.000 0.475 411 M N 6.797 126.022 119.600 -0.624 0.000 2.393 411 M HA 0.689 5.167 4.480 -0.003 0.000 0.299 411 M C -2.100 174.091 176.300 -0.183 0.000 1.103 411 M CA -0.647 54.493 55.300 -0.267 0.000 0.910 411 M CB 1.816 34.308 32.600 -0.179 0.000 1.659 411 M HN 0.342 nan 8.290 nan 0.000 0.445 412 V N 4.701 124.661 119.914 0.076 0.000 2.577 412 V HA 0.656 4.774 4.120 -0.003 0.000 0.303 412 V C -0.853 175.329 176.094 0.148 0.000 1.042 412 V CA -0.778 61.616 62.300 0.156 0.000 0.872 412 V CB 1.858 33.867 31.823 0.310 0.000 0.998 412 V HN 0.864 nan 8.190 nan 0.000 0.423 413 R N 4.982 125.567 120.500 0.142 0.000 2.561 413 R HA 0.750 5.088 4.340 -0.003 0.000 0.297 413 R C -1.492 174.905 176.300 0.161 0.000 0.969 413 R CA -0.645 55.545 56.100 0.150 0.000 0.879 413 R CB 2.769 33.154 30.300 0.141 0.000 1.178 413 R HN 0.604 nan 8.270 nan 0.000 0.445 414 I N 2.290 122.934 120.570 0.122 0.000 2.509 414 I HA 0.407 4.575 4.170 -0.003 0.000 0.293 414 I C -0.385 175.785 176.117 0.088 0.000 1.020 414 I CA -1.222 60.096 61.300 0.029 0.000 1.088 414 I CB 2.412 40.315 38.000 -0.161 0.000 1.267 414 I HN 0.168 nan 8.210 nan 0.000 0.430 415 V N 4.015 123.958 119.914 0.049 0.000 2.555 415 V HA 0.692 4.810 4.120 -0.003 0.000 0.302 415 V C -0.039 176.052 176.094 -0.006 0.000 1.038 415 V CA -0.361 61.978 62.300 0.065 0.000 0.887 415 V CB 2.024 33.913 31.823 0.109 0.000 0.991 415 V HN 0.915 nan 8.190 nan 0.000 0.434 416 T N -0.105 114.464 114.554 0.025 0.000 2.883 416 T HA 0.413 4.761 4.350 -0.003 0.000 0.301 416 T C -0.669 174.009 174.700 -0.037 0.000 1.158 416 T CA -0.838 61.243 62.100 -0.032 0.000 1.007 416 T CB 1.790 70.687 68.868 0.050 0.000 1.186 416 T HN 0.483 nan 8.240 nan 0.000 0.499 417 N N 0.857 119.474 118.700 -0.139 0.000 2.399 417 N HA 0.026 4.764 4.740 -0.003 0.000 0.259 417 N C 0.972 176.519 175.510 0.061 0.000 1.160 417 N CA 0.006 52.987 53.050 -0.114 0.000 0.946 417 N CB 0.112 38.498 38.487 -0.168 0.000 1.156 417 N HN 0.849 nan 8.380 nan 0.000 0.489 418 H N 3.425 122.554 119.070 0.097 0.000 2.489 418 H HA -0.104 4.450 4.556 -0.003 0.000 0.293 418 H C 1.257 176.668 175.328 0.138 0.000 1.066 418 H CA 1.408 57.551 56.048 0.158 0.000 1.305 418 H CB 0.550 30.470 29.762 0.263 0.000 1.386 418 H HN 0.727 nan 8.280 nan 0.000 0.551 419 A N 1.102 123.954 122.820 0.052 0.000 1.855 419 A HA -0.165 4.153 4.320 -0.003 0.000 0.215 419 A C 1.910 179.472 177.584 -0.036 0.000 1.191 419 A CA 1.834 53.882 52.037 0.018 0.000 0.613 419 A CB -0.182 18.876 19.000 0.095 0.000 0.829 419 A HN 0.658 nan 8.150 nan 0.000 0.442 420 D N -3.064 117.326 120.400 -0.016 0.000 2.433 420 D HA 0.270 4.908 4.640 -0.003 0.000 0.211 420 D C 1.010 177.282 176.300 -0.047 0.000 1.114 420 D CA 0.785 54.771 54.000 -0.023 0.000 0.837 420 D CB -0.516 40.288 40.800 0.007 0.000 0.984 420 D HN 0.877 nan 8.370 nan 0.000 0.505 421 G N 1.248 110.011 108.800 -0.062 0.000 2.198 421 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.260 421 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.260 421 G C -0.088 174.752 174.900 -0.100 0.000 1.025 421 G CA 0.374 45.436 45.100 -0.064 0.000 0.769 421 G HN 0.578 nan 8.290 nan 0.000 0.507 422 E N 0.025 120.168 120.200 -0.095 0.000 2.316 422 E HA 0.386 4.734 4.350 -0.003 0.000 0.275 422 E C 0.489 176.985 176.600 -0.173 0.000 1.029 422 E CA -0.655 55.674 56.400 -0.119 0.000 0.871 422 E CB 0.781 30.427 29.700 -0.089 0.000 1.022 422 E HN 0.095 nan 8.360 nan 0.000 0.418 423 V N 6.872 126.659 119.914 -0.213 0.000 2.415 423 V HA -0.043 4.075 4.120 -0.003 0.000 0.267 423 V C 0.972 176.939 176.094 -0.213 0.000 1.042 423 V CA -0.043 62.094 62.300 -0.272 0.000 1.000 423 V CB 0.749 32.335 31.823 -0.395 0.000 1.015 423 V HN 0.755 nan 8.190 nan 0.000 0.478 424 L N 4.361 125.467 121.223 -0.196 0.000 2.307 424 L HA 0.443 4.781 4.340 -0.003 0.000 0.211 424 L C 1.125 177.879 176.870 -0.192 0.000 1.099 424 L CA 1.084 55.803 54.840 -0.202 0.000 0.816 424 L CB -0.475 41.520 42.059 -0.106 0.000 0.952 424 L HN 0.813 nan 8.230 nan 0.000 0.455 425 G N -1.749 106.967 108.800 -0.139 0.000 2.655 425 G HA2 0.523 4.481 3.960 -0.003 0.000 0.296 425 G HA3 0.523 4.481 3.960 -0.003 0.000 0.296 425 G C -2.095 172.654 174.900 -0.252 0.000 1.485 425 G CA -0.389 44.597 45.100 -0.190 0.000 0.869 425 G HN -0.282 nan 8.290 nan 0.000 0.540 426 V N 2.982 122.639 119.914 -0.430 0.000 2.577 426 V HA 0.629 4.747 4.120 -0.003 0.000 0.303 426 V C -0.940 174.874 176.094 -0.467 0.000 1.042 426 V CA -0.827 61.309 62.300 -0.274 0.000 0.872 426 V CB 1.797 33.578 31.823 -0.071 0.000 0.998 426 V HN 0.821 nan 8.190 nan 0.000 0.423 427 H N 5.438 124.527 119.070 0.033 0.000 2.667 427 H HA 0.685 5.239 4.556 -0.003 0.000 0.353 427 H C -0.913 174.410 175.328 -0.008 0.000 1.072 427 H CA -0.604 55.459 56.048 0.025 0.000 1.214 427 H CB 2.238 32.025 29.762 0.043 0.000 1.600 427 H HN 0.485 nan 8.280 nan 0.000 0.527 428 M N 2.689 122.312 119.600 0.039 0.000 2.550 428 M HA 0.411 4.889 4.480 -0.003 0.000 0.292 428 M C -1.364 174.784 176.300 -0.253 0.000 1.221 428 M CA -0.994 54.226 55.300 -0.134 0.000 0.873 428 M CB 3.525 36.062 32.600 -0.105 0.000 1.727 428 M HN 0.349 nan 8.290 nan 0.000 0.459 429 L N 1.262 122.184 121.223 -0.501 0.000 2.438 429 L HA 0.979 5.317 4.340 -0.003 0.000 0.270 429 L C -0.697 175.727 176.870 -0.743 0.000 0.972 429 L CA 0.415 54.986 54.840 -0.449 0.000 0.831 429 L CB 2.133 44.009 42.059 -0.304 0.000 1.273 429 L HN 0.855 nan 8.230 nan 0.000 0.405 430 G N 2.544 111.067 108.800 -0.462 0.000 2.333 430 G HA2 0.097 4.055 3.960 -0.003 0.000 0.330 430 G HA3 0.097 4.055 3.960 -0.003 0.000 0.330 430 G C -1.895 173.020 174.900 0.024 0.000 1.465 430 G CA -0.963 43.980 45.100 -0.261 0.000 0.996 430 G HN 0.578 nan 8.290 nan 0.000 0.655 431 D N 0.149 120.650 120.400 0.169 0.000 2.443 431 D HA 0.436 5.074 4.640 -0.003 0.000 0.239 431 D C 1.289 177.707 176.300 0.196 0.000 1.136 431 D CA 1.436 55.516 54.000 0.133 0.000 0.879 431 D CB 1.168 42.037 40.800 0.115 0.000 1.195 431 D HN 0.928 nan 8.370 nan 0.000 0.443 432 S N -0.552 115.208 115.700 0.100 0.000 2.596 432 S HA -0.268 4.200 4.470 -0.003 0.000 0.260 432 S C 1.654 176.312 174.600 0.098 0.000 1.282 432 S CA 1.271 59.525 58.200 0.089 0.000 1.357 432 S CB -1.379 61.870 63.200 0.082 0.000 1.674 432 S HN 0.640 nan 8.310 nan 0.000 0.641 433 S N 1.490 117.252 115.700 0.104 0.000 2.419 433 S HA -0.034 4.434 4.470 -0.003 0.000 0.235 433 S C -0.663 173.912 174.600 -0.042 0.000 1.019 433 S CA 1.429 59.658 58.200 0.049 0.000 0.982 433 S CB -1.258 61.905 63.200 -0.062 0.000 0.789 433 S HN 0.507 nan 8.310 nan 0.000 0.490 434 P HA 0.043 nan 4.420 nan 0.000 0.218 434 P C 1.541 178.813 177.300 -0.046 0.000 1.152 434 P CA 0.907 63.914 63.100 -0.153 0.000 0.826 434 P CB 0.000 31.504 31.700 -0.327 0.000 0.790 435 E N -0.504 119.690 120.200 -0.009 0.000 2.107 435 E HA -0.052 4.297 4.350 -0.003 0.000 0.191 435 E C 2.107 178.710 176.600 0.005 0.000 0.982 435 E CA 0.894 57.300 56.400 0.011 0.000 0.809 435 E CB -0.606 29.105 29.700 0.019 0.000 0.756 435 E HN 0.321 nan 8.360 nan 0.000 0.459 436 I N 0.662 121.244 120.570 0.018 0.000 2.202 436 I HA -0.229 3.939 4.170 -0.003 0.000 0.242 436 I C 2.451 178.575 176.117 0.011 0.000 1.091 436 I CA 0.512 61.827 61.300 0.026 0.000 1.368 436 I CB -0.199 37.849 38.000 0.080 0.000 1.058 436 I HN 0.026 nan 8.210 nan 0.000 0.410 437 I N 1.153 121.727 120.570 0.008 0.000 2.399 437 I HA -0.323 3.845 4.170 -0.003 0.000 0.254 437 I C 2.463 178.568 176.117 -0.020 0.000 1.146 437 I CA 1.530 62.825 61.300 -0.008 0.000 1.412 437 I CB -0.468 37.518 38.000 -0.024 0.000 1.076 437 I HN 0.254 nan 8.210 nan 0.000 0.432 438 Q N 0.507 120.296 119.800 -0.019 0.000 2.030 438 Q HA -0.214 4.124 4.340 -0.003 0.000 0.204 438 Q C 2.301 178.283 176.000 -0.030 0.000 0.986 438 Q CA 2.919 58.709 55.803 -0.021 0.000 0.843 438 Q CB -0.537 28.193 28.738 -0.013 0.000 0.904 438 Q HN 0.617 nan 8.270 nan 0.000 0.420 439 S N -0.968 114.709 115.700 -0.037 0.000 2.428 439 S HA -0.060 4.408 4.470 -0.003 0.000 0.230 439 S C 2.030 176.586 174.600 -0.072 0.000 1.014 439 S CA 0.929 59.095 58.200 -0.056 0.000 0.957 439 S CB -0.467 62.694 63.200 -0.065 0.000 0.784 439 S HN 0.214 nan 8.310 nan 0.000 0.499 440 V N 2.349 122.228 119.914 -0.058 0.000 2.490 440 V HA -0.152 3.966 4.120 -0.003 0.000 0.250 440 V C 2.897 178.980 176.094 -0.019 0.000 1.061 440 V CA 1.559 63.833 62.300 -0.043 0.000 1.064 440 V CB -1.302 30.530 31.823 0.014 0.000 0.670 440 V HN 0.615 nan 8.190 nan 0.000 0.461 441 A N -0.022 122.780 122.820 -0.030 0.000 1.972 441 A HA -0.164 4.154 4.320 -0.003 0.000 0.219 441 A C 2.132 179.695 177.584 -0.035 0.000 1.169 441 A CA 1.756 53.772 52.037 -0.034 0.000 0.635 441 A CB -0.479 18.500 19.000 -0.036 0.000 0.810 441 A HN 0.544 nan 8.150 nan 0.000 0.446 442 I N -0.611 119.935 120.570 -0.040 0.000 2.202 442 I HA -0.311 3.857 4.170 -0.003 0.000 0.242 442 I C 2.517 178.611 176.117 -0.039 0.000 1.091 442 I CA 1.073 62.348 61.300 -0.042 0.000 1.368 442 I CB -0.817 37.153 38.000 -0.049 0.000 1.058 442 I HN 0.372 nan 8.210 nan 0.000 0.410 443 C N 1.104 120.378 119.300 -0.044 0.000 2.388 443 C HA -0.181 4.277 4.460 -0.003 0.000 0.277 443 C C 2.789 177.794 174.990 0.025 0.000 1.210 443 C CA 0.631 59.639 59.018 -0.017 0.000 1.743 443 C CB -1.140 26.584 27.740 -0.027 0.000 2.047 443 C HN 0.450 nan 8.230 nan 0.000 0.458 444 L N 0.717 121.958 121.223 0.029 0.000 2.043 444 L HA -0.187 4.151 4.340 -0.003 0.000 0.212 444 L C 2.569 179.417 176.870 -0.036 0.000 1.075 444 L CA 1.753 56.587 54.840 -0.010 0.000 0.752 444 L CB -1.002 41.030 42.059 -0.046 0.000 0.891 444 L HN 0.344 nan 8.230 nan 0.000 0.432 445 K N 0.429 120.807 120.400 -0.036 0.000 2.209 445 K HA -0.108 4.210 4.320 -0.003 0.000 0.204 445 K C 1.932 178.515 176.600 -0.029 0.000 1.048 445 K CA 1.334 57.598 56.287 -0.038 0.000 0.940 445 K CB -0.113 32.364 32.500 -0.037 0.000 0.729 445 K HN 0.206 nan 8.250 nan 0.000 0.451 446 M N -1.333 118.254 119.600 -0.023 0.000 2.618 446 M HA 0.120 4.598 4.480 -0.003 0.000 0.240 446 M C 0.709 177.000 176.300 -0.015 0.000 1.123 446 M CA 0.811 56.100 55.300 -0.019 0.000 1.060 446 M CB 0.445 33.033 32.600 -0.021 0.000 1.535 446 M HN 0.393 nan 8.290 nan 0.000 0.507 447 G N 0.936 109.726 108.800 -0.016 0.000 2.132 447 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.234 447 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.234 447 G C 0.194 175.086 174.900 -0.014 0.000 0.989 447 G CA -0.028 45.062 45.100 -0.018 0.000 0.676 447 G HN 0.710 nan 8.290 nan 0.000 0.522 448 A N -0.291 122.536 122.820 0.013 0.000 2.587 448 A HA 0.478 4.796 4.320 -0.003 0.000 0.235 448 A C 0.767 178.347 177.584 -0.007 0.000 1.044 448 A CA 1.226 53.295 52.037 0.054 0.000 0.754 448 A CB 0.239 19.363 19.000 0.207 0.000 0.968 448 A HN 0.591 nan 8.150 nan 0.000 0.509 449 K N 1.258 121.635 120.400 -0.039 0.000 2.168 449 K HA 0.425 4.743 4.320 -0.003 0.000 0.239 449 K C 0.910 177.372 176.600 -0.229 0.000 0.999 449 K CA -0.796 55.412 56.287 -0.132 0.000 0.900 449 K CB 1.205 33.639 32.500 -0.110 0.000 1.111 449 K HN 0.536 nan 8.250 nan 0.000 0.452 450 I N 1.283 121.648 120.570 -0.343 0.000 2.567 450 I HA -0.237 3.931 4.170 -0.003 0.000 0.257 450 I C 1.668 177.390 176.117 -0.658 0.000 1.184 450 I CA 1.564 62.564 61.300 -0.500 0.000 1.451 450 I CB -0.068 37.669 38.000 -0.439 0.000 1.089 450 I HN 0.682 nan 8.210 nan 0.000 0.441 451 S N -1.327 113.993 115.700 -0.633 0.000 2.522 451 S HA -0.044 4.424 4.470 -0.003 0.000 0.227 451 S C 1.586 175.861 174.600 -0.541 0.000 0.986 451 S CA 0.600 58.210 58.200 -0.984 0.000 0.929 451 S CB -0.398 62.558 63.200 -0.407 0.000 0.769 451 S HN 0.440 nan 8.310 nan 0.000 0.529 452 D N 0.652 120.907 120.400 -0.242 0.000 2.213 452 D HA 0.130 4.768 4.640 -0.003 0.000 0.205 452 D C 1.172 177.472 176.300 -0.001 0.000 0.961 452 D CA 0.646 54.606 54.000 -0.067 0.000 0.853 452 D CB -0.153 40.666 40.800 0.032 0.000 0.967 452 D HN 0.366 nan 8.370 nan 0.000 0.496 453 F N 1.020 120.802 119.950 -0.280 0.000 2.053 453 F HA -0.135 4.391 4.527 -0.003 0.000 0.292 453 F C 2.289 178.023 175.800 -0.110 0.000 1.125 453 F CA 0.682 58.576 58.000 -0.176 0.000 1.193 453 F CB -1.453 37.450 39.000 -0.162 0.000 0.996 453 F HN 0.022 nan 8.300 nan 0.000 0.470 454 Y N -0.986 119.397 120.300 0.138 0.000 2.639 454 Y HA 0.038 4.587 4.550 -0.003 0.000 0.297 454 Y C 1.371 177.290 175.900 0.031 0.000 1.151 454 Y CA 0.393 58.529 58.100 0.059 0.000 1.335 454 Y CB -1.697 36.783 38.460 0.033 0.000 0.994 454 Y HN 0.098 nan 8.280 nan 0.000 0.548 455 N N -0.086 118.674 118.700 0.100 0.000 2.280 455 N HA 0.036 4.774 4.740 -0.003 0.000 0.192 455 N C -0.353 175.177 175.510 0.034 0.000 1.109 455 N CA 0.394 53.499 53.050 0.091 0.000 0.855 455 N CB 0.286 38.786 38.487 0.021 0.000 0.974 455 N HN 0.248 nan 8.380 nan 0.000 0.482 456 T N 1.530 116.090 114.554 0.009 0.000 2.817 456 T HA 0.359 4.707 4.350 -0.003 0.000 0.293 456 T C 0.777 175.473 174.700 -0.006 0.000 0.964 456 T CA -0.333 61.752 62.100 -0.024 0.000 1.085 456 T CB 1.485 70.308 68.868 -0.075 0.000 0.921 456 T HN -0.034 nan 8.240 nan 0.000 0.502 457 I N 2.971 123.533 120.570 -0.013 0.000 2.533 457 I HA 0.200 4.368 4.170 -0.003 0.000 0.284 457 I C 1.489 177.594 176.117 -0.020 0.000 1.109 457 I CA -0.184 61.108 61.300 -0.012 0.000 1.412 457 I CB 0.326 38.318 38.000 -0.014 0.000 1.396 457 I HN 0.672 nan 8.210 nan 0.000 0.543 458 G N 5.644 114.433 108.800 -0.018 0.000 2.636 458 G HA2 0.351 4.309 3.960 -0.003 0.000 0.246 458 G HA3 0.351 4.309 3.960 -0.003 0.000 0.246 458 G C -0.382 174.516 174.900 -0.002 0.000 1.216 458 G CA -0.395 44.696 45.100 -0.016 0.000 0.854 458 G HN 0.402 nan 8.290 nan 0.000 0.572 459 V N 1.390 121.307 119.914 0.006 0.000 2.398 459 V HA 0.408 4.526 4.120 -0.003 0.000 0.286 459 V C -0.372 175.762 176.094 0.067 0.000 1.026 459 V CA -0.550 61.761 62.300 0.018 0.000 0.868 459 V CB 1.199 33.014 31.823 -0.013 0.000 0.982 459 V HN 0.908 nan 8.190 nan 0.000 0.443 460 H N 5.253 124.290 119.070 -0.055 0.000 2.679 460 H HA 0.760 5.314 4.556 -0.003 0.000 0.360 460 H C -2.682 172.614 175.328 -0.053 0.000 1.105 460 H CA -1.616 54.396 56.048 -0.061 0.000 1.196 460 H CB 2.218 31.946 29.762 -0.057 0.000 1.636 460 H HN 0.543 nan 8.280 nan 0.000 0.531 461 P HA 0.378 nan 4.420 nan 0.000 0.296 461 P C -1.260 175.912 177.300 -0.213 0.000 1.306 461 P CA -0.614 62.164 63.100 -0.537 0.000 0.818 461 P CB 1.633 32.973 31.700 -0.599 0.000 0.969 462 T N -2.412 112.064 114.554 -0.130 0.000 2.816 462 T HA 0.379 4.727 4.350 -0.003 0.000 0.299 462 T C 0.665 175.274 174.700 -0.153 0.000 1.230 462 T CA -0.558 61.468 62.100 -0.122 0.000 1.007 462 T CB 1.126 69.941 68.868 -0.088 0.000 1.289 462 T HN 0.000 nan 8.240 nan 0.000 0.508 463 S N 0.146 115.719 115.700 -0.212 0.000 2.388 463 S HA 0.149 4.617 4.470 -0.003 0.000 0.223 463 S C 2.504 176.936 174.600 -0.279 0.000 1.034 463 S CA 0.706 58.682 58.200 -0.372 0.000 0.963 463 S CB -0.809 61.856 63.200 -0.891 0.000 0.827 463 S HN 0.938 nan 8.310 nan 0.000 0.481 464 A N 2.409 125.128 122.820 -0.168 0.000 1.997 464 A HA -0.245 4.073 4.320 -0.003 0.000 0.221 464 A C 1.972 179.548 177.584 -0.013 0.000 1.172 464 A CA 1.879 53.891 52.037 -0.042 0.000 0.645 464 A CB -0.766 18.215 19.000 -0.031 0.000 0.813 464 A HN 0.783 nan 8.150 nan 0.000 0.454 465 E N -0.386 119.790 120.200 -0.040 0.000 2.333 465 E HA -0.232 4.116 4.350 -0.003 0.000 0.198 465 E C 1.590 178.189 176.600 -0.001 0.000 1.007 465 E CA 1.257 57.645 56.400 -0.020 0.000 0.845 465 E CB -0.239 29.452 29.700 -0.015 0.000 0.766 465 E HN 0.581 nan 8.360 nan 0.000 0.507 466 E N 1.345 121.549 120.200 0.007 0.000 2.153 466 E HA -0.123 4.225 4.350 -0.003 0.000 0.194 466 E C 1.910 178.599 176.600 0.148 0.000 0.988 466 E CA 0.865 57.308 56.400 0.071 0.000 0.811 466 E CB -0.283 29.557 29.700 0.232 0.000 0.746 466 E HN 0.406 nan 8.360 nan 0.000 0.466 467 L N -0.596 120.727 121.223 0.165 0.000 2.189 467 L HA -0.238 4.100 4.340 -0.003 0.000 0.214 467 L C 1.522 178.533 176.870 0.234 0.000 1.097 467 L CA 0.920 55.892 54.840 0.222 0.000 0.764 467 L CB -0.155 42.011 42.059 0.178 0.000 0.900 467 L HN 0.321 nan 8.230 nan 0.000 0.436 468 C N -1.509 117.876 119.300 0.141 0.000 2.780 468 C HA 0.193 4.651 4.460 -0.003 0.000 0.287 468 C C 1.357 176.433 174.990 0.143 0.000 1.288 468 C CA -0.291 58.812 59.018 0.143 0.000 1.713 468 C CB -0.738 27.040 27.740 0.062 0.000 1.955 468 C HN 0.285 nan 8.230 nan 0.000 0.613 469 S N 0.782 116.555 115.700 0.121 0.000 2.617 469 S HA 0.391 4.859 4.470 -0.003 0.000 0.237 469 S C -0.203 174.454 174.600 0.094 0.000 1.142 469 S CA -0.033 58.215 58.200 0.080 0.000 1.167 469 S CB -0.119 63.095 63.200 0.024 0.000 1.068 469 S HN 0.494 nan 8.310 nan 0.000 0.470 470 M N 1.665 121.348 119.600 0.139 0.000 1.999 470 M HA 0.420 4.898 4.480 -0.003 0.000 0.299 470 M C 0.610 177.013 176.300 0.171 0.000 0.900 470 M CA -0.183 55.209 55.300 0.154 0.000 0.904 470 M CB 1.461 34.144 32.600 0.137 0.000 1.477 470 M HN 0.120 nan 8.290 nan 0.000 0.403 471 R N -0.192 120.359 120.500 0.086 0.000 2.344 471 R HA 0.218 4.556 4.340 -0.003 0.000 0.209 471 R C -0.154 176.245 176.300 0.164 0.000 0.886 471 R CA 0.464 56.516 56.100 -0.079 0.000 1.040 471 R CB 0.896 30.949 30.300 -0.411 0.000 1.114 471 R HN 0.433 nan 8.270 nan 0.000 0.547 472 T N 2.679 117.343 114.554 0.183 0.000 2.824 472 T HA 0.374 4.722 4.350 -0.003 0.000 0.282 472 T C -2.617 171.993 174.700 -0.151 0.000 0.993 472 T CA -1.633 60.505 62.100 0.064 0.000 0.967 472 T CB 2.501 71.382 68.868 0.021 0.000 0.960 472 T HN -0.160 nan 8.240 nan 0.000 0.441 473 P HA 0.337 nan 4.420 nan 0.000 0.272 473 P C 0.260 177.233 177.300 -0.545 0.000 1.223 473 P CA -0.363 62.094 63.100 -1.070 0.000 0.784 473 P CB 0.586 31.477 31.700 -1.347 0.000 0.923 474 A N 1.871 124.379 122.820 -0.520 0.000 1.911 474 A HA 0.164 4.482 4.320 -0.003 0.000 0.212 474 A C 0.235 177.788 177.584 -0.052 0.000 1.189 474 A CA 1.471 53.398 52.037 -0.183 0.000 0.639 474 A CB -0.686 18.279 19.000 -0.057 0.000 0.839 474 A HN 0.691 nan 8.150 nan 0.000 0.449 475 Y N -5.280 114.810 120.300 -0.349 0.000 2.853 475 Y HA 0.738 5.285 4.550 -0.004 0.000 0.326 475 Y C -1.048 174.570 175.900 -0.470 0.000 1.384 475 Y CA -2.609 55.372 58.100 -0.198 0.000 1.077 475 Y CB 0.347 38.726 38.460 -0.135 0.000 1.395 475 Y HN -0.036 nan 8.280 nan 0.000 0.451 476 F N -1.010 118.897 119.950 -0.070 0.000 2.726 476 F HA 0.689 5.215 4.527 -0.001 0.000 0.324 476 F C -1.550 174.142 175.800 -0.179 0.000 1.140 476 F CA -1.791 56.128 58.000 -0.135 0.000 0.964 476 F CB 1.468 40.374 39.000 -0.157 0.000 1.399 476 F HN 0.418 nan 8.300 nan 0.000 0.491 477 Y N 0.302 120.768 120.300 0.276 0.000 2.329 477 Y HA 0.391 4.940 4.550 -0.001 0.000 0.328 477 Y C -0.603 175.394 175.900 0.162 0.000 0.992 477 Y CA -0.792 57.422 58.100 0.191 0.000 1.151 477 Y CB 1.979 40.529 38.460 0.151 0.000 1.150 477 Y HN 0.458 nan 8.280 nan 0.000 0.450 478 E N 4.030 124.362 120.200 0.221 0.000 2.145 478 E HA 0.343 4.691 4.350 -0.003 0.000 0.262 478 E C -0.840 175.843 176.600 0.139 0.000 0.883 478 E CA -0.678 55.812 56.400 0.151 0.000 0.748 478 E CB 0.556 30.294 29.700 0.064 0.000 1.140 478 E HN 0.638 nan 8.360 nan 0.000 0.417 479 K N 2.823 123.305 120.400 0.137 0.000 3.150 479 K HA -0.247 4.071 4.320 -0.003 0.000 0.267 479 K C 0.641 177.309 176.600 0.114 0.000 1.028 479 K CA 0.576 56.925 56.287 0.103 0.000 0.753 479 K CB -1.612 30.929 32.500 0.069 0.000 1.288 479 K HN 1.025 nan 8.250 nan 0.000 0.473 480 G N -0.061 108.835 108.800 0.160 0.000 2.196 480 G HA2 -0.426 3.532 3.960 -0.003 0.000 0.268 480 G HA3 -0.426 3.532 3.960 -0.003 0.000 0.268 480 G C 0.103 175.149 174.900 0.243 0.000 0.975 480 G CA 0.964 46.169 45.100 0.174 0.000 0.648 480 G HN 0.416 nan 8.290 nan 0.000 0.538 481 K N 0.633 121.152 120.400 0.198 0.000 2.201 481 K HA 0.397 4.715 4.320 -0.003 0.000 0.278 481 K C 0.390 177.058 176.600 0.115 0.000 1.027 481 K CA -0.929 55.439 56.287 0.135 0.000 0.909 481 K CB 0.333 32.877 32.500 0.075 0.000 1.062 481 K HN 0.012 nan 8.250 nan 0.000 0.465 482 R N 3.697 124.211 120.500 0.025 0.000 2.345 482 R HA 0.138 4.476 4.340 -0.003 0.000 0.331 482 R C -0.951 175.286 176.300 -0.105 0.000 1.067 482 R CA -0.009 55.984 56.100 -0.178 0.000 0.962 482 R CB 0.004 30.197 30.300 -0.178 0.000 0.987 482 R HN 0.365 nan 8.270 nan 0.000 0.451 483 V N 3.387 123.262 119.914 -0.064 0.000 2.919 483 V HA 0.281 4.399 4.120 -0.003 0.000 0.316 483 V C 0.323 176.459 176.094 0.070 0.000 1.077 483 V CA -0.907 61.387 62.300 -0.010 0.000 0.977 483 V CB 1.822 33.631 31.823 -0.022 0.000 1.039 483 V HN 0.853 nan 8.190 nan 0.000 0.441 484 E N 0.000 120.212 120.200 0.020 0.000 2.725 484 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 484 E CA 0.000 56.435 56.400 0.058 0.000 0.976 484 E CB 0.000 29.709 29.700 0.014 0.000 0.812 484 E HN 0.000 nan 8.360 nan 0.000 0.440