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 3o1l_1_B DATA FIRST_RESID -1 DATA SEQUENCE QGXRTFRLVI ACPDRVGIVA KVSNFLASHN GWITEASHHS DNLSGWFFXR DATA SEQUENCE HEIRADTLPF DLDGFREAFT PIAEEFSXDW RITDSAQKKR VVLXASRESH DATA SEQUENCE CLADLLHRWH SDELDCDIAC VISNHQDLRS XVEWHDIPYY HVPVDPKDKE DATA SEQUENCE PAFAEVSRLV GHHQADVVVL ARYXQILPPQ LCREYAHQVI NIHHSFLPSF DATA SEQUENCE VGAKPYHQAS LRGVKLIGAT CHYVTEELDA GPIIEQDVVR VSHRDSIENX DATA SEQUENCE VRFGRDVEKX VLARGLRAHL EDRVLVHDNK TVVFD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 175.963 176.000 -0.062 0.000 1.003 -1 Q CA 0.000 55.763 55.803 -0.067 0.000 1.022 -1 Q CB 0.000 28.712 28.738 -0.043 0.000 1.108 3 T N 0.224 114.665 114.554 -0.189 0.000 2.906 3 T HA 0.669 5.019 4.350 -0.001 0.000 0.295 3 T C -0.676 173.932 174.700 -0.153 0.000 1.075 3 T CA -0.668 61.332 62.100 -0.167 0.000 1.005 3 T CB 1.282 70.132 68.868 -0.030 0.000 1.136 3 T HN 0.161 nan 8.240 nan 0.000 0.498 4 F N 0.856 120.891 119.950 0.141 0.000 2.399 4 F HA 0.639 5.165 4.527 -0.001 0.000 0.334 4 F C 1.038 176.934 175.800 0.159 0.000 1.097 4 F CA -1.157 56.955 58.000 0.187 0.000 1.076 4 F CB 1.468 40.693 39.000 0.374 0.000 1.162 4 F HN 0.407 nan 8.300 nan 0.000 0.495 5 R N 2.641 123.325 120.500 0.307 0.000 2.393 5 R HA 0.592 4.931 4.340 -0.001 0.000 0.315 5 R C -1.612 174.749 176.300 0.102 0.000 0.952 5 R CA -1.028 55.179 56.100 0.179 0.000 0.842 5 R CB 1.984 32.353 30.300 0.115 0.000 1.163 5 R HN 0.463 nan 8.270 nan 0.000 0.450 6 L N 3.863 125.139 121.223 0.087 0.000 2.280 6 L HA 0.454 4.794 4.340 -0.001 0.000 0.287 6 L C -1.186 175.715 176.870 0.051 0.000 1.023 6 L CA -0.497 54.332 54.840 -0.018 0.000 0.819 6 L CB 1.788 43.786 42.059 -0.102 0.000 1.212 6 L HN 0.361 nan 8.230 nan 0.000 0.420 7 V N 6.791 126.748 119.914 0.072 0.000 2.487 7 V HA 0.572 4.692 4.120 -0.001 0.000 0.298 7 V C -0.155 176.050 176.094 0.185 0.000 1.028 7 V CA -0.431 61.943 62.300 0.123 0.000 0.860 7 V CB 1.662 33.553 31.823 0.113 0.000 0.991 7 V HN 0.647 nan 8.190 nan 0.000 0.427 8 I N 3.428 124.112 120.570 0.189 0.000 2.569 8 I HA 0.819 4.989 4.170 -0.001 0.000 0.290 8 I C -0.230 175.978 176.117 0.152 0.000 1.088 8 I CA -0.624 60.799 61.300 0.206 0.000 1.047 8 I CB 2.256 40.359 38.000 0.171 0.000 1.237 8 I HN 0.708 nan 8.210 nan 0.000 0.421 9 A N 5.270 128.181 122.820 0.153 0.000 2.374 9 A HA 0.919 5.239 4.320 -0.001 0.000 0.305 9 A C -0.766 176.774 177.584 -0.074 0.000 1.053 9 A CA -0.496 51.551 52.037 0.017 0.000 0.726 9 A CB 1.441 20.638 19.000 0.328 0.000 1.229 9 A HN 1.002 nan 8.150 nan 0.000 0.431 10 C N -0.532 118.450 119.300 -0.530 0.000 3.306 10 C HA 0.826 5.285 4.460 -0.001 0.000 0.335 10 C C -3.328 170.811 174.990 -1.419 0.000 1.382 10 C CA -1.758 56.839 59.018 -0.702 0.000 1.254 10 C CB 0.978 28.561 27.740 -0.261 0.000 1.555 10 C HN 0.564 nan 8.230 nan 0.000 0.463 11 P HA 0.194 nan 4.420 nan 0.000 0.271 11 P C -0.631 176.370 177.300 -0.497 0.000 1.216 11 P CA 0.603 63.070 63.100 -1.054 0.000 0.771 11 P CB 0.393 31.741 31.700 -0.586 0.000 0.864 12 D N 3.301 123.506 120.400 -0.325 0.000 2.458 12 D HA 0.050 4.690 4.640 -0.001 0.000 0.243 12 D C -0.197 175.991 176.300 -0.186 0.000 1.146 12 D CA 0.602 54.474 54.000 -0.213 0.000 0.877 12 D CB 0.226 40.961 40.800 -0.108 0.000 1.176 12 D HN 0.097 nan 8.370 nan 0.000 0.461 13 R N 2.990 123.344 120.500 -0.244 0.000 2.725 13 R HA 0.231 4.570 4.340 -0.001 0.000 0.277 13 R C 0.948 177.110 176.300 -0.229 0.000 0.987 13 R CA -0.808 55.201 56.100 -0.152 0.000 0.901 13 R CB 1.301 31.607 30.300 0.009 0.000 1.207 13 R HN 0.204 nan 8.270 nan 0.000 0.463 14 V N 0.984 120.817 119.914 -0.134 0.000 2.332 14 V HA -0.179 3.941 4.120 -0.001 0.000 0.248 14 V C 1.791 177.788 176.094 -0.163 0.000 1.055 14 V CA 2.631 64.848 62.300 -0.139 0.000 1.038 14 V CB -0.347 31.432 31.823 -0.074 0.000 0.651 14 V HN 0.960 nan 8.190 nan 0.000 0.450 15 G N -1.405 107.324 108.800 -0.120 0.000 3.233 15 G HA2 0.145 4.104 3.960 -0.001 0.000 0.227 15 G HA3 0.145 4.104 3.960 -0.001 0.000 0.227 15 G C 1.249 176.007 174.900 -0.237 0.000 1.175 15 G CA -0.177 44.861 45.100 -0.103 0.000 0.781 15 G HN 0.459 nan 8.290 nan 0.000 0.542 16 I N 0.141 120.418 120.570 -0.487 0.000 2.202 16 I HA -0.150 4.020 4.170 -0.001 0.000 0.242 16 I C 2.633 178.577 176.117 -0.288 0.000 1.091 16 I CA 0.606 61.495 61.300 -0.685 0.000 1.368 16 I CB -0.168 37.352 38.000 -0.800 0.000 1.058 16 I HN 0.024 nan 8.210 nan 0.000 0.410 17 V N 1.222 121.009 119.914 -0.213 0.000 2.332 17 V HA -0.320 3.799 4.120 -0.001 0.000 0.248 17 V C 2.743 178.845 176.094 0.014 0.000 1.055 17 V CA 2.048 64.342 62.300 -0.011 0.000 1.038 17 V CB -1.061 30.752 31.823 -0.017 0.000 0.651 17 V HN 0.503 nan 8.190 nan 0.000 0.450 18 A N -0.098 122.702 122.820 -0.032 0.000 1.902 18 A HA -0.280 4.040 4.320 -0.001 0.000 0.217 18 A C 2.261 179.872 177.584 0.045 0.000 1.181 18 A CA 2.378 54.419 52.037 0.007 0.000 0.623 18 A CB -0.465 18.532 19.000 -0.006 0.000 0.818 18 A HN 0.494 nan 8.150 nan 0.000 0.443 19 K N -0.511 119.908 120.400 0.030 0.000 2.062 19 K HA -0.018 4.302 4.320 -0.001 0.000 0.205 19 K C 1.689 178.381 176.600 0.154 0.000 1.051 19 K CA 1.539 57.882 56.287 0.095 0.000 0.941 19 K CB -0.338 32.239 32.500 0.128 0.000 0.719 19 K HN 0.191 nan 8.250 nan 0.000 0.440 20 V N 0.974 120.968 119.914 0.133 0.000 2.453 20 V HA -0.216 3.903 4.120 -0.001 0.000 0.247 20 V C 2.271 178.499 176.094 0.223 0.000 1.048 20 V CA 1.917 64.357 62.300 0.233 0.000 1.049 20 V CB -0.521 31.430 31.823 0.214 0.000 0.672 20 V HN 0.543 nan 8.190 nan 0.000 0.457 21 S N 0.412 116.201 115.700 0.149 0.000 2.383 21 S HA -0.251 4.219 4.470 -0.001 0.000 0.227 21 S C 1.936 176.608 174.600 0.121 0.000 1.026 21 S CA 1.656 59.925 58.200 0.116 0.000 0.981 21 S CB -0.871 62.390 63.200 0.101 0.000 0.818 21 S HN 0.688 nan 8.310 nan 0.000 0.472 22 N N 0.579 119.359 118.700 0.132 0.000 2.084 22 N HA -0.172 4.568 4.740 -0.001 0.000 0.190 22 N C 1.696 177.309 175.510 0.173 0.000 1.030 22 N CA 1.610 54.731 53.050 0.119 0.000 0.849 22 N CB -0.378 38.175 38.487 0.110 0.000 1.012 22 N HN 0.489 nan 8.380 nan 0.000 0.423 23 F N 1.806 121.842 119.950 0.144 0.000 2.095 23 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 23 F C 2.199 178.187 175.800 0.313 0.000 1.104 23 F CA 1.235 59.388 58.000 0.255 0.000 1.232 23 F CB -0.317 38.848 39.000 0.274 0.000 0.987 23 F HN 0.008 nan 8.300 nan 0.000 0.475 24 L N -0.359 121.023 121.223 0.266 0.000 2.044 24 L HA -0.119 4.221 4.340 -0.001 0.000 0.205 24 L C 2.805 179.696 176.870 0.034 0.000 1.075 24 L CA 1.071 55.987 54.840 0.128 0.000 0.747 24 L CB -1.200 40.934 42.059 0.125 0.000 0.903 24 L HN 0.223 nan 8.230 nan 0.000 0.435 25 A N 0.292 123.127 122.820 0.024 0.000 1.898 25 A HA -0.206 4.114 4.320 -0.001 0.000 0.216 25 A C 2.512 180.050 177.584 -0.077 0.000 1.181 25 A CA 1.901 53.924 52.037 -0.023 0.000 0.620 25 A CB -0.752 18.238 19.000 -0.017 0.000 0.819 25 A HN 0.506 nan 8.150 nan 0.000 0.442 26 S N -0.688 114.944 115.700 -0.114 0.000 2.442 26 S HA -0.180 4.290 4.470 -0.001 0.000 0.236 26 S C 1.166 175.522 174.600 -0.406 0.000 1.007 26 S CA 1.469 59.526 58.200 -0.238 0.000 0.965 26 S CB -0.692 62.348 63.200 -0.266 0.000 0.773 26 S HN 0.710 nan 8.310 nan 0.000 0.504 27 H N 1.490 120.433 119.070 -0.211 0.000 2.507 27 H HA 0.408 4.963 4.556 -0.001 0.000 0.294 27 H C -0.039 175.192 175.328 -0.162 0.000 1.064 27 H CA -0.287 55.618 56.048 -0.238 0.000 1.138 27 H CB -0.228 29.338 29.762 -0.326 0.000 1.515 27 H HN 0.216 nan 8.280 nan 0.000 0.547 28 N N 0.591 119.262 118.700 -0.048 0.000 2.727 28 N HA -0.133 4.607 4.740 -0.001 0.000 0.249 28 N C 0.234 175.775 175.510 0.052 0.000 1.048 28 N CA 0.919 53.963 53.050 -0.010 0.000 0.714 28 N CB -1.178 37.304 38.487 -0.008 0.000 0.959 28 N HN 0.635 nan 8.380 nan 0.000 0.544 29 G N -0.043 108.788 108.800 0.051 0.000 2.439 29 G HA2 0.139 4.099 3.960 -0.001 0.000 0.298 29 G HA3 0.139 4.099 3.960 -0.001 0.000 0.298 29 G C -0.150 174.850 174.900 0.166 0.000 1.044 29 G CA -0.409 44.753 45.100 0.102 0.000 1.168 29 G HN 0.370 nan 8.290 nan 0.000 0.433 30 W N 6.098 127.413 121.300 0.025 0.000 2.546 30 W HA 0.293 4.952 4.660 -0.001 0.000 0.323 30 W C -0.683 175.868 176.519 0.053 0.000 1.272 30 W CA -1.481 55.882 57.345 0.030 0.000 1.404 30 W CB 0.277 29.747 29.460 0.016 0.000 1.411 30 W HN 0.184 nan 8.180 nan 0.000 0.480 31 I N 7.295 128.103 120.570 0.397 0.000 2.379 31 I HA -0.041 4.128 4.170 -0.001 0.000 0.290 31 I C 1.750 178.098 176.117 0.384 0.000 1.063 31 I CA 0.231 61.729 61.300 0.330 0.000 1.351 31 I CB 0.331 38.486 38.000 0.258 0.000 1.410 31 I HN 0.400 nan 8.210 nan 0.000 0.505 32 T N 1.797 116.515 114.554 0.273 0.000 3.054 32 T HA 0.155 4.505 4.350 -0.001 0.000 0.259 32 T C 0.567 175.346 174.700 0.131 0.000 1.092 32 T CA 0.165 62.377 62.100 0.186 0.000 1.121 32 T CB 0.613 69.521 68.868 0.066 0.000 0.912 32 T HN 0.625 nan 8.240 nan 0.000 0.489 33 E N -0.297 119.974 120.200 0.119 0.000 2.388 33 E HA 0.574 4.924 4.350 -0.001 0.000 0.289 33 E C -2.113 174.485 176.600 -0.003 0.000 0.944 33 E CA -0.770 55.660 56.400 0.049 0.000 0.792 33 E CB 2.036 31.747 29.700 0.019 0.000 1.239 33 E HN 0.335 nan 8.360 nan 0.000 0.412 34 A N 2.400 125.166 122.820 -0.090 0.000 2.408 34 A HA 0.725 5.045 4.320 -0.001 0.000 0.295 34 A C -1.185 176.127 177.584 -0.453 0.000 1.040 34 A CA -0.553 51.285 52.037 -0.332 0.000 0.707 34 A CB 1.899 20.827 19.000 -0.121 0.000 1.235 34 A HN 0.354 nan 8.150 nan 0.000 0.418 35 S N 0.954 116.143 115.700 -0.852 0.000 2.526 35 S HA 0.801 5.271 4.470 -0.001 0.000 0.293 35 S C -1.098 172.784 174.600 -1.196 0.000 1.092 35 S CA -0.465 57.174 58.200 -0.934 0.000 0.980 35 S CB 1.140 63.518 63.200 -1.370 0.000 1.048 35 S HN 0.793 nan 8.310 nan 0.000 0.483 36 H N 0.381 119.260 119.070 -0.319 0.000 2.851 36 H HA 0.712 5.268 4.556 -0.001 0.000 0.372 36 H C -0.941 174.590 175.328 0.340 0.000 1.158 36 H CA -0.537 55.498 56.048 -0.022 0.000 1.159 36 H CB 1.481 31.327 29.762 0.140 0.000 1.757 36 H HN 0.714 nan 8.280 nan 0.000 0.546 37 H N -0.080 119.215 119.070 0.374 0.000 3.087 37 H HA 0.533 5.088 4.556 -0.001 0.000 0.348 37 H C -1.498 174.098 175.328 0.447 0.000 1.092 37 H CA -0.482 55.802 56.048 0.394 0.000 1.285 37 H CB 1.536 31.492 29.762 0.324 0.000 1.875 37 H HN 0.587 nan 8.280 nan 0.000 0.512 38 S N 3.329 118.912 115.700 -0.195 0.000 2.454 38 S HA 0.196 4.665 4.470 -0.001 0.000 0.306 38 S C -0.909 173.491 174.600 -0.333 0.000 1.100 38 S CA -0.736 57.435 58.200 -0.048 0.000 1.087 38 S CB 1.032 64.289 63.200 0.095 0.000 1.019 38 S HN 0.656 nan 8.310 nan 0.000 0.480 39 D N 1.945 122.367 120.400 0.038 0.000 2.485 39 D HA 0.292 4.932 4.640 -0.001 0.000 0.229 39 D C 0.616 177.025 176.300 0.182 0.000 1.101 39 D CA -0.437 53.671 54.000 0.180 0.000 0.906 39 D CB 0.144 41.203 40.800 0.431 0.000 1.019 39 D HN 0.215 nan 8.370 nan 0.000 0.516 40 N N 2.695 121.466 118.700 0.117 0.000 2.289 40 N HA -0.098 4.641 4.740 -0.001 0.000 0.184 40 N C 1.271 176.854 175.510 0.122 0.000 1.016 40 N CA 0.535 53.648 53.050 0.105 0.000 0.872 40 N CB 0.103 38.634 38.487 0.073 0.000 0.973 40 N HN 0.404 nan 8.380 nan 0.000 0.433 41 L N 0.270 121.574 121.223 0.134 0.000 2.156 41 L HA -0.009 4.331 4.340 -0.001 0.000 0.208 41 L C 2.004 178.964 176.870 0.150 0.000 1.095 41 L CA 1.226 56.140 54.840 0.123 0.000 0.770 41 L CB -0.871 41.254 42.059 0.108 0.000 0.914 41 L HN 0.186 nan 8.230 nan 0.000 0.439 42 S N -1.887 113.944 115.700 0.217 0.000 2.524 42 S HA 0.338 4.808 4.470 -0.001 0.000 0.215 42 S C 1.422 176.233 174.600 0.353 0.000 0.986 42 S CA 0.205 58.565 58.200 0.266 0.000 0.911 42 S CB 0.164 63.569 63.200 0.341 0.000 0.805 42 S HN 0.425 nan 8.310 nan 0.000 0.501 43 G N 0.955 109.930 108.800 0.292 0.000 2.246 43 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.273 43 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.273 43 G C -0.311 174.768 174.900 0.298 0.000 1.055 43 G CA 0.059 45.306 45.100 0.245 0.000 0.851 43 G HN 0.550 nan 8.290 nan 0.000 0.500 44 W N -1.293 119.998 121.300 -0.016 0.000 2.639 44 W HA 0.707 5.367 4.660 0.000 0.000 0.347 44 W C -0.737 175.651 176.519 -0.218 0.000 1.067 44 W CA -1.229 55.988 57.345 -0.212 0.000 1.218 44 W CB 1.773 30.961 29.460 -0.454 0.000 1.393 44 W HN 0.077 nan 8.180 nan 0.000 0.557 45 F N 3.202 122.761 119.950 -0.652 0.000 2.563 45 F HA 0.658 5.184 4.527 -0.001 0.000 0.316 45 F C -1.696 173.683 175.800 -0.701 0.000 1.076 45 F CA -1.113 56.621 58.000 -0.442 0.000 0.921 45 F CB 1.176 39.996 39.000 -0.300 0.000 1.209 45 F HN 0.154 nan 8.300 nan 0.000 0.462 49 H N 2.206 121.214 119.070 -0.103 0.000 2.589 49 H HA 0.236 4.791 4.556 -0.001 0.000 0.351 49 H C -1.089 174.262 175.328 0.038 0.000 1.074 49 H CA -0.668 55.359 56.048 -0.035 0.000 1.203 49 H CB 2.477 32.256 29.762 0.029 0.000 1.558 49 H HN 0.564 nan 8.280 nan 0.000 0.522 50 E N 3.389 123.686 120.200 0.162 0.000 2.175 50 E HA 0.459 4.809 4.350 -0.001 0.000 0.278 50 E C -0.961 175.758 176.600 0.198 0.000 0.969 50 E CA -0.596 55.898 56.400 0.158 0.000 0.796 50 E CB 0.974 30.727 29.700 0.089 0.000 1.104 50 E HN 0.429 nan 8.360 nan 0.000 0.395 51 I N 3.524 124.228 120.570 0.223 0.000 2.545 51 I HA 0.369 4.539 4.170 -0.001 0.000 0.292 51 I C -0.155 176.043 176.117 0.134 0.000 1.040 51 I CA -0.903 60.535 61.300 0.230 0.000 1.068 51 I CB 1.951 40.140 38.000 0.315 0.000 1.251 51 I HN 0.381 nan 8.210 nan 0.000 0.424 52 R N 3.214 123.763 120.500 0.081 0.000 2.484 52 R HA 0.196 4.535 4.340 -0.001 0.000 0.293 52 R C 1.048 177.314 176.300 -0.057 0.000 1.023 52 R CA 0.234 56.304 56.100 -0.049 0.000 1.037 52 R CB 0.732 30.963 30.300 -0.115 0.000 0.951 52 R HN 0.867 nan 8.270 nan 0.000 0.418 53 A N 3.415 126.091 122.820 -0.240 0.000 1.897 53 A HA -0.182 4.138 4.320 -0.001 0.000 0.215 53 A C 1.557 179.066 177.584 -0.125 0.000 1.181 53 A CA 1.517 53.308 52.037 -0.409 0.000 0.620 53 A CB -0.221 18.260 19.000 -0.866 0.000 0.821 53 A HN 0.889 nan 8.150 nan 0.000 0.443 54 D N 0.231 120.564 120.400 -0.112 0.000 2.178 54 D HA -0.141 4.498 4.640 -0.001 0.000 0.202 54 D C 1.574 177.872 176.300 -0.004 0.000 0.974 54 D CA 1.962 55.931 54.000 -0.051 0.000 0.841 54 D CB -1.283 39.478 40.800 -0.066 0.000 0.953 54 D HN 0.438 nan 8.370 nan 0.000 0.478 55 T N -2.011 112.551 114.554 0.015 0.000 3.129 55 T HA 0.175 4.524 4.350 -0.001 0.000 0.251 55 T C 0.772 175.501 174.700 0.047 0.000 1.117 55 T CA -0.568 61.562 62.100 0.050 0.000 1.034 55 T CB -0.153 68.784 68.868 0.115 0.000 0.968 55 T HN 0.027 nan 8.240 nan 0.000 0.526 56 L N 4.189 125.449 121.223 0.061 0.000 2.290 56 L HA 0.395 4.735 4.340 -0.001 0.000 0.284 56 L C -2.144 174.713 176.870 -0.021 0.000 1.078 56 L CA -2.233 52.630 54.840 0.037 0.000 0.815 56 L CB 0.975 43.104 42.059 0.115 0.000 1.162 56 L HN -0.127 nan 8.230 nan 0.000 0.435 57 P HA 0.165 nan 4.420 nan 0.000 0.220 57 P C -1.290 175.686 177.300 -0.541 0.000 1.778 57 P CA 0.223 63.131 63.100 -0.321 0.000 0.912 57 P CB -0.536 30.951 31.700 -0.355 0.000 1.861 58 F N 0.519 120.481 119.950 0.020 0.000 2.631 58 F HA 0.264 4.791 4.527 -0.000 0.000 0.308 58 F C 0.564 176.442 175.800 0.130 0.000 1.097 58 F CA -0.921 57.096 58.000 0.028 0.000 0.952 58 F CB 1.364 40.321 39.000 -0.072 0.000 1.307 58 F HN -0.134 nan 8.300 nan 0.000 0.450 59 D N 0.685 121.286 120.400 0.335 0.000 2.478 59 D HA 0.180 4.820 4.640 -0.001 0.000 0.269 59 D C 1.157 177.543 176.300 0.144 0.000 1.232 59 D CA -0.458 53.728 54.000 0.310 0.000 1.059 59 D CB 0.292 41.228 40.800 0.227 0.000 1.104 59 D HN 0.431 nan 8.370 nan 0.000 0.566 60 L N 0.052 121.344 121.223 0.115 0.000 2.017 60 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 60 L C 1.435 178.272 176.870 -0.054 0.000 1.073 60 L CA 2.029 56.811 54.840 -0.098 0.000 0.745 60 L CB -0.884 41.230 42.059 0.093 0.000 0.894 60 L HN 0.300 nan 8.230 nan 0.000 0.432 61 D N -0.390 120.028 120.400 0.029 0.000 2.117 61 D HA -0.120 4.520 4.640 -0.001 0.000 0.197 61 D C 2.120 178.447 176.300 0.044 0.000 0.987 61 D CA 1.440 55.457 54.000 0.029 0.000 0.829 61 D CB -0.594 40.234 40.800 0.047 0.000 0.961 61 D HN 0.521 nan 8.370 nan 0.000 0.460 62 G N 0.043 108.901 108.800 0.095 0.000 2.422 62 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.218 62 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.218 62 G C 1.385 176.250 174.900 -0.058 0.000 1.140 62 G CA 0.128 45.312 45.100 0.139 0.000 0.775 62 G HN 0.172 nan 8.290 nan 0.000 0.545 63 F N 1.822 121.548 119.950 -0.372 0.000 2.146 63 F HA 0.126 4.653 4.527 -0.000 0.000 0.298 63 F C 2.643 178.254 175.800 -0.315 0.000 1.096 63 F CA 0.752 58.348 58.000 -0.674 0.000 1.275 63 F CB -0.540 38.122 39.000 -0.563 0.000 1.008 63 F HN 0.040 nan 8.300 nan 0.000 0.480 64 R N 0.390 120.848 120.500 -0.071 0.000 2.083 64 R HA -0.175 4.165 4.340 -0.001 0.000 0.237 64 R C 2.190 178.583 176.300 0.156 0.000 1.137 64 R CA 1.939 58.091 56.100 0.087 0.000 0.951 64 R CB -0.522 29.797 30.300 0.031 0.000 0.851 64 R HN 0.382 nan 8.270 nan 0.000 0.434 65 E N 0.249 120.486 120.200 0.063 0.000 2.058 65 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 65 E C 2.057 178.664 176.600 0.010 0.000 0.997 65 E CA 1.255 57.687 56.400 0.053 0.000 0.801 65 E CB -0.150 29.583 29.700 0.056 0.000 0.746 65 E HN 0.376 nan 8.360 nan 0.000 0.450 66 A N 0.563 123.359 122.820 -0.039 0.000 1.972 66 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 66 A C 1.852 179.384 177.584 -0.087 0.000 1.169 66 A CA 1.004 53.040 52.037 -0.002 0.000 0.635 66 A CB -0.494 18.392 19.000 -0.189 0.000 0.810 66 A HN 0.318 nan 8.150 nan 0.000 0.446 67 F N 0.622 120.350 119.950 -0.369 0.000 2.664 67 F HA 0.047 4.574 4.527 -0.001 0.000 0.296 67 F C 2.189 177.576 175.800 -0.689 0.000 1.125 67 F CA 1.393 58.956 58.000 -0.727 0.000 1.444 67 F CB -0.276 38.279 39.000 -0.743 0.000 1.114 67 F HN 0.160 nan 8.300 nan 0.000 0.576 68 T N 1.979 116.268 114.554 -0.443 0.000 2.699 68 T HA -0.142 4.208 4.350 -0.001 0.000 0.268 68 T C -0.572 173.874 174.700 -0.423 0.000 1.036 68 T CA 1.900 63.788 62.100 -0.353 0.000 1.147 68 T CB -1.196 67.665 68.868 -0.012 0.000 0.862 68 T HN 0.182 nan 8.240 nan 0.000 0.446 69 P HA 0.037 nan 4.420 nan 0.000 0.216 69 P C 1.464 178.504 177.300 -0.433 0.000 1.150 69 P CA 0.851 63.763 63.100 -0.313 0.000 0.837 69 P CB -0.141 31.433 31.700 -0.211 0.000 0.786 70 I N -0.715 119.461 120.570 -0.658 0.000 2.202 70 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 70 I C 2.323 178.063 176.117 -0.627 0.000 1.091 70 I CA 1.404 62.308 61.300 -0.661 0.000 1.368 70 I CB -0.759 36.688 38.000 -0.921 0.000 1.058 70 I HN -0.095 nan 8.210 nan 0.000 0.410 71 A N 0.436 122.662 122.820 -0.991 0.000 1.908 71 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 71 A C 2.199 179.583 177.584 -0.334 0.000 1.181 71 A CA 1.882 53.466 52.037 -0.755 0.000 0.627 71 A CB -0.614 17.592 19.000 -1.323 0.000 0.818 71 A HN 0.463 nan 8.150 nan 0.000 0.445 72 E N -0.891 119.129 120.200 -0.300 0.000 2.106 72 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 72 E C 2.059 178.525 176.600 -0.224 0.000 0.984 72 E CA 1.025 57.319 56.400 -0.177 0.000 0.806 72 E CB -0.126 29.489 29.700 -0.141 0.000 0.750 72 E HN 0.827 nan 8.360 nan 0.000 0.458 73 E N 0.110 120.105 120.200 -0.342 0.000 2.110 73 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 73 E C 0.760 176.972 176.600 -0.647 0.000 0.988 73 E CA 0.900 56.987 56.400 -0.522 0.000 0.804 73 E CB 0.072 29.354 29.700 -0.698 0.000 0.745 73 E HN 0.181 nan 8.360 nan 0.000 0.458 74 F N 0.749 120.580 119.950 -0.198 0.000 2.639 74 F HA 0.286 4.813 4.527 -0.001 0.000 0.300 74 F C 0.496 176.203 175.800 -0.155 0.000 1.109 74 F CA -0.179 57.715 58.000 -0.176 0.000 1.335 74 F CB 0.185 39.075 39.000 -0.183 0.000 1.014 74 F HN -0.188 nan 8.300 nan 0.000 0.537 78 W N 3.230 124.574 121.300 0.074 0.000 3.075 78 W HA 0.801 5.461 4.660 -0.001 0.000 0.334 78 W C -1.298 175.226 176.519 0.009 0.000 1.243 78 W CA -1.016 56.363 57.345 0.056 0.000 1.170 78 W CB 0.621 30.140 29.460 0.099 0.000 1.452 78 W HN 0.590 nan 8.180 nan 0.000 0.572 79 R N 0.828 121.319 120.500 -0.015 0.000 2.692 79 R HA 0.821 5.160 4.340 -0.001 0.000 0.269 79 R C -1.895 174.354 176.300 -0.084 0.000 1.030 79 R CA -1.012 54.925 56.100 -0.271 0.000 0.882 79 R CB 1.881 32.038 30.300 -0.238 0.000 1.250 79 R HN 0.477 nan 8.270 nan 0.000 0.465 80 I N 1.730 122.187 120.570 -0.188 0.000 2.436 80 I HA 0.414 4.584 4.170 -0.001 0.000 0.289 80 I C -0.304 175.753 176.117 -0.099 0.000 1.010 80 I CA -0.839 60.349 61.300 -0.186 0.000 1.098 80 I CB 2.407 40.145 38.000 -0.436 0.000 1.266 80 I HN 0.895 nan 8.210 nan 0.000 0.434 81 T N 0.181 114.744 114.554 0.015 0.000 2.930 81 T HA 0.464 4.814 4.350 -0.001 0.000 0.290 81 T C -0.948 173.898 174.700 0.243 0.000 1.052 81 T CA -0.797 61.354 62.100 0.084 0.000 1.017 81 T CB 2.476 71.376 68.868 0.054 0.000 1.137 81 T HN 0.443 nan 8.240 nan 0.000 0.511 82 D N 0.276 120.818 120.400 0.236 0.000 2.349 82 D HA 0.316 4.956 4.640 -0.001 0.000 0.232 82 D C 1.512 177.885 176.300 0.122 0.000 1.071 82 D CA -0.392 53.773 54.000 0.276 0.000 0.832 82 D CB 1.832 42.803 40.800 0.285 0.000 1.086 82 D HN 0.576 nan 8.370 nan 0.000 0.504 83 S N 3.005 118.744 115.700 0.065 0.000 2.400 83 S HA -0.204 4.266 4.470 -0.001 0.000 0.232 83 S C 1.783 176.397 174.600 0.023 0.000 1.025 83 S CA 0.988 59.207 58.200 0.032 0.000 0.993 83 S CB -0.273 62.925 63.200 -0.003 0.000 0.808 83 S HN 0.462 nan 8.310 nan 0.000 0.478 84 A N 0.407 123.234 122.820 0.012 0.000 2.238 84 A HA 0.235 4.555 4.320 -0.001 0.000 0.208 84 A C 1.195 178.802 177.584 0.038 0.000 1.177 84 A CA 0.098 52.143 52.037 0.013 0.000 0.804 84 A CB -0.375 18.621 19.000 -0.006 0.000 0.823 84 A HN 0.682 nan 8.150 nan 0.000 0.482 85 Q N 1.169 121.003 119.800 0.057 0.000 2.390 85 Q HA 0.269 4.609 4.340 -0.001 0.000 0.249 85 Q C -0.819 175.220 176.000 0.065 0.000 0.996 85 Q CA -0.401 55.440 55.803 0.065 0.000 0.899 85 Q CB 0.334 29.119 28.738 0.077 0.000 1.216 85 Q HN 0.333 nan 8.270 nan 0.000 0.465 86 K N 3.441 123.881 120.400 0.066 0.000 2.412 86 K HA 0.115 4.434 4.320 -0.001 0.000 0.281 86 K C -0.369 176.280 176.600 0.081 0.000 1.027 86 K CA 0.120 56.454 56.287 0.079 0.000 0.989 86 K CB 0.732 33.287 32.500 0.092 0.000 0.935 86 K HN 0.438 nan 8.250 nan 0.000 0.475 87 K N 2.843 123.296 120.400 0.088 0.000 2.237 87 K HA 0.136 4.455 4.320 -0.001 0.000 0.270 87 K C -0.008 176.642 176.600 0.084 0.000 1.015 87 K CA -0.186 56.155 56.287 0.091 0.000 0.949 87 K CB 0.788 33.355 32.500 0.112 0.000 0.976 87 K HN 0.326 nan 8.250 nan 0.000 0.472 88 R N 1.704 122.249 120.500 0.074 0.000 2.202 88 R HA 0.220 4.560 4.340 -0.001 0.000 0.334 88 R C -0.724 175.594 176.300 0.030 0.000 1.036 88 R CA -0.456 55.674 56.100 0.051 0.000 0.878 88 R CB 0.895 31.230 30.300 0.059 0.000 1.067 88 R HN 0.256 nan 8.270 nan 0.000 0.457 89 V N 4.510 124.415 119.914 -0.015 0.000 2.435 89 V HA 0.294 4.413 4.120 -0.001 0.000 0.290 89 V C -0.040 175.986 176.094 -0.113 0.000 1.030 89 V CA -0.760 61.509 62.300 -0.052 0.000 0.881 89 V CB 1.993 33.782 31.823 -0.056 0.000 0.983 89 V HN 0.416 nan 8.190 nan 0.000 0.445 90 V N 6.674 126.514 119.914 -0.123 0.000 2.398 90 V HA 0.479 4.599 4.120 -0.001 0.000 0.286 90 V C 0.057 176.050 176.094 -0.169 0.000 1.026 90 V CA -0.280 61.925 62.300 -0.159 0.000 0.868 90 V CB 1.473 33.200 31.823 -0.159 0.000 0.982 90 V HN 0.632 nan 8.190 nan 0.000 0.443 94 S N -0.156 115.683 115.700 0.232 0.000 2.967 94 S HA 0.345 4.815 4.470 -0.001 0.000 0.167 94 S C 1.502 176.233 174.600 0.218 0.000 0.696 94 S CA 0.276 58.617 58.200 0.235 0.000 0.874 94 S CB 0.040 63.303 63.200 0.105 0.000 0.718 94 S HN 0.665 nan 8.310 nan 0.000 0.634 95 R N 0.499 121.071 120.500 0.120 0.000 2.225 95 R HA 0.270 4.609 4.340 -0.001 0.000 0.194 95 R C -0.383 175.946 176.300 0.047 0.000 0.949 95 R CA 0.146 56.277 56.100 0.052 0.000 1.088 95 R CB 0.218 30.496 30.300 -0.037 0.000 1.106 95 R HN 0.348 nan 8.270 nan 0.000 0.566 96 E N 1.602 121.834 120.200 0.053 0.000 2.366 96 E HA -0.024 4.326 4.350 -0.001 0.000 0.266 96 E C 0.567 177.184 176.600 0.027 0.000 1.015 96 E CA 0.284 56.735 56.400 0.085 0.000 0.906 96 E CB 1.436 31.213 29.700 0.128 0.000 0.979 96 E HN 0.205 nan 8.360 nan 0.000 0.443 97 S N 2.408 118.150 115.700 0.070 0.000 2.511 97 S HA -0.070 4.400 4.470 -0.001 0.000 0.214 97 S C 1.517 176.121 174.600 0.007 0.000 0.997 97 S CA -0.119 58.097 58.200 0.027 0.000 0.908 97 S CB -0.241 62.986 63.200 0.046 0.000 0.803 97 S HN 0.650 nan 8.310 nan 0.000 0.504 98 H N 0.742 119.822 119.070 0.016 0.000 2.321 98 H HA -0.026 4.529 4.556 -0.001 0.000 0.300 98 H C 1.929 177.275 175.328 0.030 0.000 1.087 98 H CA 1.662 57.721 56.048 0.017 0.000 1.319 98 H CB -1.212 28.557 29.762 0.011 0.000 1.379 98 H HN 0.460 nan 8.280 nan 0.000 0.501 99 C N 0.898 119.974 119.300 -0.374 0.000 2.453 99 C HA -0.067 4.392 4.460 -0.001 0.000 0.277 99 C C 3.069 178.013 174.990 -0.075 0.000 1.262 99 C CA 0.598 59.511 59.018 -0.175 0.000 1.718 99 C CB -1.168 26.426 27.740 -0.243 0.000 2.031 99 C HN 0.483 nan 8.230 nan 0.000 0.480 100 L N 1.981 123.152 121.223 -0.087 0.000 1.989 100 L HA -0.070 4.269 4.340 -0.001 0.000 0.211 100 L C 2.595 179.465 176.870 0.001 0.000 1.071 100 L CA 2.502 57.320 54.840 -0.036 0.000 0.749 100 L CB -1.001 41.048 42.059 -0.016 0.000 0.890 100 L HN 0.277 nan 8.230 nan 0.000 0.431 101 A N -1.055 121.781 122.820 0.026 0.000 1.933 101 A HA -0.274 4.046 4.320 -0.001 0.000 0.218 101 A C 2.182 179.833 177.584 0.112 0.000 1.175 101 A CA 1.841 53.920 52.037 0.070 0.000 0.628 101 A CB -0.961 18.077 19.000 0.063 0.000 0.814 101 A HN 0.678 nan 8.150 nan 0.000 0.444 102 D N 0.075 120.531 120.400 0.093 0.000 2.097 102 D HA -0.137 4.503 4.640 -0.001 0.000 0.195 102 D C 1.937 178.329 176.300 0.154 0.000 0.989 102 D CA 1.387 55.462 54.000 0.126 0.000 0.827 102 D CB -0.091 40.769 40.800 0.099 0.000 0.966 102 D HN 0.462 nan 8.370 nan 0.000 0.456 103 L N 0.460 121.740 121.223 0.096 0.000 2.056 103 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 103 L C 2.845 179.794 176.870 0.132 0.000 1.078 103 L CA 0.440 55.336 54.840 0.093 0.000 0.749 103 L CB -0.365 41.710 42.059 0.027 0.000 0.901 103 L HN 0.113 nan 8.230 nan 0.000 0.433 104 L N -0.790 120.480 121.223 0.079 0.000 2.083 104 L HA -0.265 4.074 4.340 -0.001 0.000 0.209 104 L C 2.666 179.716 176.870 0.300 0.000 1.083 104 L CA 1.332 56.206 54.840 0.055 0.000 0.752 104 L CB -0.664 41.255 42.059 -0.235 0.000 0.899 104 L HN 0.371 nan 8.230 nan 0.000 0.433 105 H N 0.380 119.584 119.070 0.223 0.000 2.326 105 H HA -0.109 4.446 4.556 -0.001 0.000 0.301 105 H C 2.420 177.906 175.328 0.263 0.000 1.081 105 H CA 1.621 57.835 56.048 0.276 0.000 1.334 105 H CB 0.126 29.996 29.762 0.181 0.000 1.385 105 H HN 0.063 nan 8.280 nan 0.000 0.504 106 R N -0.995 119.591 120.500 0.143 0.000 2.091 106 R HA -0.179 4.160 4.340 -0.001 0.000 0.238 106 R C 2.149 178.499 176.300 0.083 0.000 1.136 106 R CA 1.558 57.703 56.100 0.077 0.000 0.959 106 R CB -0.618 29.768 30.300 0.143 0.000 0.856 106 R HN 0.481 nan 8.270 nan 0.000 0.437 107 W N 0.896 122.196 121.300 0.000 0.000 2.378 107 W HA -0.212 4.448 4.660 -0.000 0.000 0.313 107 W C 2.232 178.762 176.519 0.019 0.000 1.197 107 W CA 1.905 59.254 57.345 0.007 0.000 1.304 107 W CB -0.538 28.927 29.460 0.008 0.000 1.148 107 W HN 0.155 nan 8.180 nan 0.000 0.494 108 H N 0.131 119.193 119.070 -0.013 0.000 2.422 108 H HA -0.139 4.417 4.556 -0.001 0.000 0.298 108 H C 2.225 177.378 175.328 -0.290 0.000 1.098 108 H CA 2.420 58.336 56.048 -0.220 0.000 1.315 108 H CB -0.338 29.585 29.762 0.269 0.000 1.382 108 H HN 0.111 nan 8.280 nan 0.000 0.523 109 S N -0.939 114.588 115.700 -0.288 0.000 2.631 109 S HA 0.025 4.495 4.470 -0.001 0.000 0.217 109 S C 0.210 174.659 174.600 -0.253 0.000 0.958 109 S CA 0.343 58.366 58.200 -0.294 0.000 0.920 109 S CB 0.135 63.143 63.200 -0.320 0.000 0.776 109 S HN 0.541 nan 8.310 nan 0.000 0.517 110 D N 0.680 120.899 120.400 -0.302 0.000 3.041 110 D HA -0.190 4.450 4.640 -0.001 0.000 0.220 110 D C 0.585 176.810 176.300 -0.125 0.000 1.157 110 D CA 1.154 55.010 54.000 -0.240 0.000 0.876 110 D CB -1.338 39.330 40.800 -0.219 0.000 1.107 110 D HN 0.760 nan 8.370 nan 0.000 0.422 111 E N -0.108 120.041 120.200 -0.085 0.000 2.060 111 E HA -0.043 4.306 4.350 -0.001 0.000 0.189 111 E C 0.847 177.457 176.600 0.015 0.000 0.974 111 E CA -0.009 56.379 56.400 -0.021 0.000 0.808 111 E CB 0.268 29.972 29.700 0.007 0.000 0.768 111 E HN 0.153 nan 8.360 nan 0.000 0.453 112 L N 2.603 123.855 121.223 0.047 0.000 2.283 112 L HA 0.139 4.479 4.340 -0.001 0.000 0.287 112 L C -0.932 176.010 176.870 0.119 0.000 1.073 112 L CA -0.032 54.871 54.840 0.105 0.000 0.822 112 L CB 1.226 43.385 42.059 0.166 0.000 1.186 112 L HN -0.077 nan 8.230 nan 0.000 0.436 113 D N 5.082 125.538 120.400 0.093 0.000 2.453 113 D HA 0.405 5.044 4.640 -0.001 0.000 0.223 113 D C -0.716 175.661 176.300 0.128 0.000 1.183 113 D CA -0.012 54.038 54.000 0.083 0.000 0.933 113 D CB 0.066 40.895 40.800 0.048 0.000 1.038 113 D HN 0.667 nan 8.370 nan 0.000 0.513 114 C N 1.332 120.751 119.300 0.199 0.000 3.216 114 C HA 0.559 5.019 4.460 -0.001 0.000 0.346 114 C C -1.461 173.712 174.990 0.304 0.000 1.384 114 C CA -1.070 58.071 59.018 0.205 0.000 1.208 114 C CB 1.212 29.049 27.740 0.162 0.000 1.483 114 C HN 0.320 nan 8.230 nan 0.000 0.453 115 D N 1.312 121.826 120.400 0.190 0.000 2.233 115 D HA 0.526 5.166 4.640 -0.001 0.000 0.240 115 D C -0.271 176.004 176.300 -0.042 0.000 1.074 115 D CA 0.012 54.113 54.000 0.168 0.000 0.838 115 D CB 1.512 42.384 40.800 0.119 0.000 1.124 115 D HN 0.596 nan 8.370 nan 0.000 0.475 116 I N 2.636 123.020 120.570 -0.310 0.000 2.308 116 I HA 0.129 4.299 4.170 -0.001 0.000 0.293 116 I C 1.417 177.346 176.117 -0.314 0.000 1.078 116 I CA -0.342 60.688 61.300 -0.451 0.000 1.292 116 I CB 1.320 38.810 38.000 -0.850 0.000 1.423 116 I HN 0.402 nan 8.210 nan 0.000 0.493 117 A N 6.431 129.115 122.820 -0.227 0.000 1.897 117 A HA -0.012 4.308 4.320 -0.001 0.000 0.215 117 A C 0.929 178.243 177.584 -0.450 0.000 1.181 117 A CA 1.207 53.097 52.037 -0.245 0.000 0.620 117 A CB -0.164 18.738 19.000 -0.164 0.000 0.821 117 A HN 0.871 nan 8.150 nan 0.000 0.443 118 C N -4.765 114.306 119.300 -0.382 0.000 3.216 118 C HA 0.638 5.098 4.460 -0.001 0.000 0.346 118 C C -1.080 173.782 174.990 -0.213 0.000 1.384 118 C CA -0.937 57.890 59.018 -0.318 0.000 1.208 118 C CB 0.859 28.433 27.740 -0.278 0.000 1.483 118 C HN 0.330 nan 8.230 nan 0.000 0.453 119 V N 1.572 121.383 119.914 -0.170 0.000 2.495 119 V HA 0.593 4.713 4.120 -0.001 0.000 0.298 119 V C -0.213 175.754 176.094 -0.212 0.000 1.031 119 V CA -0.262 61.948 62.300 -0.150 0.000 0.871 119 V CB 1.574 33.369 31.823 -0.046 0.000 0.988 119 V HN 0.774 nan 8.190 nan 0.000 0.432 120 I N 3.306 123.759 120.570 -0.195 0.000 2.412 120 I HA 0.637 4.806 4.170 -0.001 0.000 0.296 120 I C 0.067 176.052 176.117 -0.221 0.000 0.987 120 I CA 0.003 61.182 61.300 -0.202 0.000 1.180 120 I CB 1.968 39.864 38.000 -0.174 0.000 1.340 120 I HN 0.651 nan 8.210 nan 0.000 0.455 121 S N 3.481 119.056 115.700 -0.208 0.000 2.564 121 S HA 0.296 4.766 4.470 -0.001 0.000 0.274 121 S C 0.305 174.973 174.600 0.114 0.000 1.124 121 S CA -0.852 57.359 58.200 0.018 0.000 0.869 121 S CB 1.266 64.496 63.200 0.049 0.000 1.105 121 S HN 0.745 nan 8.310 nan 0.000 0.472 122 N N 2.186 120.979 118.700 0.155 0.000 2.398 122 N HA 0.038 4.778 4.740 -0.001 0.000 0.188 122 N C -0.040 175.348 175.510 -0.203 0.000 1.122 122 N CA 0.364 53.367 53.050 -0.078 0.000 0.866 122 N CB -0.197 38.176 38.487 -0.191 0.000 0.970 122 N HN 0.585 nan 8.380 nan 0.000 0.462 123 H N -0.446 118.835 119.070 0.352 0.000 2.908 123 H HA 0.312 4.868 4.556 -0.001 0.000 0.350 123 H C 0.247 175.684 175.328 0.181 0.000 1.217 123 H CA -0.552 55.670 56.048 0.289 0.000 1.168 123 H CB 1.531 31.386 29.762 0.155 0.000 1.891 123 H HN -0.058 nan 8.280 nan 0.000 0.566 124 Q N 0.247 120.082 119.800 0.057 0.000 2.384 124 Q HA 0.003 4.342 4.340 -0.001 0.000 0.207 124 Q C 0.399 176.403 176.000 0.008 0.000 0.904 124 Q CA 0.289 56.066 55.803 -0.042 0.000 0.933 124 Q CB 0.304 28.908 28.738 -0.223 0.000 1.077 124 Q HN 0.533 nan 8.270 nan 0.000 0.522 125 D N 1.297 121.737 120.400 0.065 0.000 2.133 125 D HA -0.170 4.470 4.640 -0.001 0.000 0.192 125 D C 1.513 177.795 176.300 -0.029 0.000 1.001 125 D CA 1.185 55.191 54.000 0.010 0.000 0.844 125 D CB -0.077 40.737 40.800 0.023 0.000 0.944 125 D HN 0.233 nan 8.370 nan 0.000 0.447 126 L N 0.068 121.304 121.223 0.022 0.000 2.611 126 L HA 0.196 4.536 4.340 -0.001 0.000 0.229 126 L C 2.191 178.811 176.870 -0.415 0.000 1.137 126 L CA -0.152 54.662 54.840 -0.043 0.000 0.901 126 L CB -0.064 42.092 42.059 0.161 0.000 1.098 126 L HN -0.045 nan 8.230 nan 0.000 0.456 127 R N 0.426 120.422 120.500 -0.839 0.000 2.082 127 R HA -0.129 4.211 4.340 -0.001 0.000 0.234 127 R C 1.656 177.637 176.300 -0.530 0.000 1.136 127 R CA 1.279 56.587 56.100 -1.320 0.000 0.935 127 R CB -0.093 29.707 30.300 -0.833 0.000 0.842 127 R HN 0.263 nan 8.270 nan 0.000 0.430 131 E N -0.202 120.045 120.200 0.079 0.000 2.204 131 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 131 E C 1.689 178.359 176.600 0.117 0.000 0.989 131 E CA 1.620 58.061 56.400 0.069 0.000 0.824 131 E CB -0.048 29.653 29.700 0.003 0.000 0.756 131 E HN 0.730 nan 8.360 nan 0.000 0.477 132 W N 1.519 122.807 121.300 -0.020 0.000 2.325 132 W HA -0.226 4.434 4.660 -0.001 0.000 0.299 132 W C 1.402 177.853 176.519 -0.113 0.000 1.215 132 W CA 1.869 59.153 57.345 -0.101 0.000 1.244 132 W CB -0.210 29.129 29.460 -0.201 0.000 1.140 132 W HN 0.169 nan 8.180 nan 0.000 0.523 133 H N 0.246 119.394 119.070 0.130 0.000 2.547 133 H HA 0.021 4.576 4.556 -0.000 0.000 0.266 133 H C 0.253 175.619 175.328 0.063 0.000 0.988 133 H CA 1.201 57.312 56.048 0.105 0.000 1.147 133 H CB -0.529 29.411 29.762 0.297 0.000 1.365 133 H HN -0.085 nan 8.280 nan 0.000 0.589 134 D N 0.295 120.739 120.400 0.074 0.000 2.708 134 D HA -0.196 4.444 4.640 -0.001 0.000 0.236 134 D C -0.446 175.888 176.300 0.056 0.000 1.146 134 D CA 0.716 54.744 54.000 0.046 0.000 0.662 134 D CB -1.449 39.364 40.800 0.022 0.000 1.059 134 D HN 0.477 nan 8.370 nan 0.000 0.428 135 I N 0.474 121.062 120.570 0.030 0.000 2.377 135 I HA 0.254 4.424 4.170 -0.001 0.000 0.293 135 I C -1.970 174.103 176.117 -0.074 0.000 0.987 135 I CA -2.092 59.167 61.300 -0.067 0.000 1.185 135 I CB 1.645 39.548 38.000 -0.163 0.000 1.341 135 I HN -0.314 nan 8.210 nan 0.000 0.455 136 P HA 0.007 nan 4.420 nan 0.000 0.268 136 P C -1.467 175.630 177.300 -0.338 0.000 1.204 136 P CA 0.215 63.157 63.100 -0.263 0.000 0.768 136 P CB 0.179 31.677 31.700 -0.337 0.000 0.842 137 Y N 3.385 123.421 120.300 -0.440 0.000 2.364 137 Y HA 0.493 5.043 4.550 -0.000 0.000 0.340 137 Y C -1.223 174.475 175.900 -0.337 0.000 0.975 137 Y CA -0.718 57.203 58.100 -0.300 0.000 1.089 137 Y CB 1.107 39.497 38.460 -0.117 0.000 1.192 137 Y HN 0.294 nan 8.280 nan 0.000 0.454 138 Y N 5.034 125.131 120.300 -0.340 0.000 2.326 138 Y HA 0.240 4.790 4.550 -0.001 0.000 0.331 138 Y C -0.267 175.484 175.900 -0.249 0.000 0.962 138 Y CA -0.985 57.007 58.100 -0.179 0.000 1.167 138 Y CB 0.810 39.195 38.460 -0.124 0.000 1.148 138 Y HN 0.609 nan 8.280 nan 0.000 0.463 139 H N 3.944 123.026 119.070 0.020 0.000 2.846 139 H HA 0.468 5.024 4.556 -0.001 0.000 0.278 139 H C -1.212 174.129 175.328 0.021 0.000 1.117 139 H CA -0.333 55.730 56.048 0.024 0.000 1.406 139 H CB 0.630 30.473 29.762 0.136 0.000 1.445 139 H HN 0.498 nan 8.280 nan 0.000 0.469 140 V N 9.123 128.902 119.914 -0.224 0.000 2.266 140 V HA 0.179 4.299 4.120 -0.001 0.000 0.266 140 V C -2.088 173.825 176.094 -0.301 0.000 1.036 140 V CA -1.430 60.726 62.300 -0.239 0.000 0.828 140 V CB 0.568 32.322 31.823 -0.114 0.000 1.081 140 V HN 0.751 nan 8.190 nan 0.000 0.449 141 P HA 0.170 nan 4.420 nan 0.000 0.271 141 P C -0.488 176.690 177.300 -0.204 0.000 1.218 141 P CA 0.091 62.981 63.100 -0.349 0.000 0.780 141 P CB 1.707 33.206 31.700 -0.335 0.000 0.901 142 V N 3.015 122.827 119.914 -0.169 0.000 2.328 142 V HA 0.122 4.241 4.120 -0.001 0.000 0.278 142 V C 0.410 176.429 176.094 -0.125 0.000 1.021 142 V CA -0.363 61.851 62.300 -0.143 0.000 0.838 142 V CB 0.719 32.470 31.823 -0.120 0.000 0.999 142 V HN 0.508 nan 8.190 nan 0.000 0.447 143 D N 7.988 128.310 120.400 -0.130 0.000 2.338 143 D HA 0.228 4.868 4.640 -0.001 0.000 0.255 143 D C -1.315 174.919 176.300 -0.110 0.000 1.237 143 D CA -1.937 52.002 54.000 -0.101 0.000 0.883 143 D CB 1.872 42.615 40.800 -0.096 0.000 1.087 143 D HN 0.250 nan 8.370 nan 0.000 0.485 144 P HA -0.056 nan 4.420 nan 0.000 0.226 144 P C 0.639 177.898 177.300 -0.068 0.000 1.153 144 P CA 0.856 63.912 63.100 -0.072 0.000 0.777 144 P CB 0.320 31.995 31.700 -0.042 0.000 0.794 145 K N -0.863 119.499 120.400 -0.063 0.000 2.228 145 K HA -0.007 4.313 4.320 -0.001 0.000 0.202 145 K C 0.414 176.971 176.600 -0.071 0.000 1.051 145 K CA 0.834 57.088 56.287 -0.054 0.000 0.960 145 K CB -0.003 32.472 32.500 -0.041 0.000 0.743 145 K HN 0.037 nan 8.250 nan 0.000 0.458 146 D N 0.137 120.476 120.400 -0.101 0.000 2.330 146 D HA 0.135 4.774 4.640 -0.001 0.000 0.249 146 D C -0.326 175.849 176.300 -0.208 0.000 1.306 146 D CA -0.186 53.739 54.000 -0.124 0.000 0.956 146 D CB 0.728 41.474 40.800 -0.090 0.000 1.261 146 D HN -0.172 nan 8.370 nan 0.000 0.544 147 K N 1.189 121.398 120.400 -0.318 0.000 2.418 147 K HA 0.023 4.343 4.320 -0.001 0.000 0.195 147 K C 1.253 177.369 176.600 -0.807 0.000 1.035 147 K CA 0.173 56.073 56.287 -0.644 0.000 1.003 147 K CB 0.715 32.677 32.500 -0.897 0.000 0.793 147 K HN 0.281 nan 8.250 nan 0.000 0.494 148 E N 0.655 120.625 120.200 -0.384 0.000 2.110 148 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 148 E C -0.920 175.632 176.600 -0.080 0.000 0.988 148 E CA 1.217 57.531 56.400 -0.143 0.000 0.804 148 E CB -1.253 28.434 29.700 -0.020 0.000 0.745 148 E HN 0.269 nan 8.360 nan 0.000 0.458 149 P HA -0.054 nan 4.420 nan 0.000 0.216 149 P C 1.364 178.620 177.300 -0.072 0.000 1.153 149 P CA 1.934 64.990 63.100 -0.074 0.000 0.844 149 P CB -0.111 31.540 31.700 -0.082 0.000 0.787 150 A N -0.664 122.077 122.820 -0.132 0.000 1.892 150 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 150 A C 2.007 179.625 177.584 0.056 0.000 1.188 150 A CA 1.721 53.703 52.037 -0.091 0.000 0.631 150 A CB -1.872 17.035 19.000 -0.155 0.000 0.822 150 A HN 0.032 nan 8.150 nan 0.000 0.447 151 F N 0.110 120.041 119.950 -0.031 0.000 2.126 151 F HA -0.143 4.383 4.527 -0.001 0.000 0.299 151 F C 2.860 178.637 175.800 -0.039 0.000 1.096 151 F CA 0.478 58.462 58.000 -0.027 0.000 1.255 151 F CB -1.282 37.709 39.000 -0.015 0.000 0.997 151 F HN 0.292 nan 8.300 nan 0.000 0.479 152 A N -0.413 122.503 122.820 0.161 0.000 1.873 152 A HA -0.198 4.122 4.320 -0.001 0.000 0.215 152 A C 2.157 179.747 177.584 0.010 0.000 1.186 152 A CA 1.775 53.850 52.037 0.064 0.000 0.616 152 A CB -0.759 18.261 19.000 0.034 0.000 0.823 152 A HN 0.288 nan 8.150 nan 0.000 0.442 153 E N -0.020 120.172 120.200 -0.013 0.000 2.077 153 E HA -0.106 4.244 4.350 -0.001 0.000 0.193 153 E C 1.841 178.391 176.600 -0.084 0.000 0.989 153 E CA 1.448 57.809 56.400 -0.066 0.000 0.800 153 E CB -0.435 29.216 29.700 -0.082 0.000 0.746 153 E HN 0.234 nan 8.360 nan 0.000 0.452 154 V N 0.765 120.652 119.914 -0.045 0.000 2.287 154 V HA -0.298 3.822 4.120 -0.001 0.000 0.248 154 V C 2.458 178.503 176.094 -0.082 0.000 1.053 154 V CA 2.166 64.422 62.300 -0.074 0.000 1.027 154 V CB -0.912 30.888 31.823 -0.039 0.000 0.646 154 V HN 0.482 nan 8.190 nan 0.000 0.447 155 S N 0.161 115.836 115.700 -0.041 0.000 2.402 155 S HA -0.230 4.240 4.470 -0.001 0.000 0.229 155 S C 2.064 176.656 174.600 -0.014 0.000 1.021 155 S CA 1.423 59.605 58.200 -0.029 0.000 0.974 155 S CB -0.494 62.705 63.200 -0.001 0.000 0.800 155 S HN 0.570 nan 8.310 nan 0.000 0.484 156 R N 0.943 121.424 120.500 -0.032 0.000 2.075 156 R HA 0.096 4.436 4.340 -0.001 0.000 0.232 156 R C 2.292 178.564 176.300 -0.046 0.000 1.126 156 R CA 1.312 57.389 56.100 -0.039 0.000 0.963 156 R CB -0.427 29.830 30.300 -0.071 0.000 0.858 156 R HN 0.451 nan 8.270 nan 0.000 0.435 157 L N 0.104 121.265 121.223 -0.103 0.000 2.056 157 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 157 L C 2.428 179.325 176.870 0.044 0.000 1.078 157 L CA 0.816 55.591 54.840 -0.109 0.000 0.749 157 L CB -0.281 41.596 42.059 -0.303 0.000 0.901 157 L HN 0.063 nan 8.230 nan 0.000 0.433 158 V N 0.132 120.034 119.914 -0.021 0.000 2.332 158 V HA -0.241 3.878 4.120 -0.001 0.000 0.248 158 V C 2.566 178.704 176.094 0.072 0.000 1.055 158 V CA 2.084 64.365 62.300 -0.031 0.000 1.038 158 V CB -1.212 30.489 31.823 -0.202 0.000 0.651 158 V HN 0.586 nan 8.190 nan 0.000 0.450 159 G N -1.393 107.460 108.800 0.090 0.000 2.404 159 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.215 159 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.215 159 G C 1.560 176.512 174.900 0.087 0.000 1.174 159 G CA 0.927 46.097 45.100 0.116 0.000 0.780 159 G HN 0.610 nan 8.290 nan 0.000 0.537 160 H N -0.048 118.994 119.070 -0.047 0.000 2.387 160 H HA -0.078 4.478 4.556 -0.001 0.000 0.299 160 H C 1.639 176.858 175.328 -0.182 0.000 1.099 160 H CA 1.269 57.236 56.048 -0.135 0.000 1.315 160 H CB -0.081 29.548 29.762 -0.221 0.000 1.380 160 H HN 0.368 nan 8.280 nan 0.000 0.513 161 H N 0.931 119.979 119.070 -0.037 0.000 2.533 161 H HA 0.037 4.593 4.556 -0.001 0.000 0.271 161 H C 0.349 175.653 175.328 -0.040 0.000 1.000 161 H CA 0.360 56.361 56.048 -0.078 0.000 1.149 161 H CB 0.210 29.978 29.762 0.011 0.000 1.375 161 H HN 0.505 nan 8.280 nan 0.000 0.582 162 Q N -0.439 119.397 119.800 0.060 0.000 2.451 162 Q HA -0.153 4.187 4.340 -0.001 0.000 0.305 162 Q C -0.046 176.023 176.000 0.116 0.000 1.345 162 Q CA 0.175 56.021 55.803 0.071 0.000 0.854 162 Q CB -1.307 27.443 28.738 0.020 0.000 1.162 162 Q HN 0.456 nan 8.270 nan 0.000 0.440 163 A N 0.361 123.275 122.820 0.156 0.000 2.477 163 A HA 0.104 4.424 4.320 -0.001 0.000 0.246 163 A C 0.812 178.521 177.584 0.208 0.000 1.078 163 A CA 0.123 52.237 52.037 0.130 0.000 0.770 163 A CB 0.362 19.373 19.000 0.018 0.000 1.011 163 A HN 0.340 nan 8.150 nan 0.000 0.494 164 D N 0.547 121.033 120.400 0.144 0.000 2.277 164 D HA 0.135 4.775 4.640 -0.001 0.000 0.209 164 D C 0.040 176.453 176.300 0.188 0.000 0.970 164 D CA 1.216 55.316 54.000 0.166 0.000 0.874 164 D CB 0.422 41.300 40.800 0.131 0.000 0.982 164 D HN 0.291 nan 8.370 nan 0.000 0.504 165 V N 1.198 121.175 119.914 0.105 0.000 2.841 165 V HA 0.368 4.488 4.120 -0.001 0.000 0.310 165 V C -0.217 175.833 176.094 -0.073 0.000 1.090 165 V CA -0.937 61.378 62.300 0.024 0.000 0.930 165 V CB 2.862 34.680 31.823 -0.008 0.000 1.014 165 V HN -0.287 nan 8.190 nan 0.000 0.425 166 V N 4.130 123.964 119.914 -0.133 0.000 2.417 166 V HA 0.550 4.670 4.120 -0.001 0.000 0.291 166 V C -0.376 175.623 176.094 -0.159 0.000 1.024 166 V CA -0.536 61.648 62.300 -0.193 0.000 0.861 166 V CB 1.918 33.564 31.823 -0.294 0.000 0.985 166 V HN 0.647 nan 8.190 nan 0.000 0.436 167 V N 6.369 126.190 119.914 -0.154 0.000 2.409 167 V HA 0.420 4.540 4.120 -0.001 0.000 0.291 167 V C -0.124 175.895 176.094 -0.124 0.000 1.020 167 V CA -0.537 61.685 62.300 -0.130 0.000 0.848 167 V CB 1.722 33.480 31.823 -0.108 0.000 0.990 167 V HN 0.657 nan 8.190 nan 0.000 0.430 168 L N 4.601 125.765 121.223 -0.098 0.000 2.302 168 L HA 0.508 4.847 4.340 -0.001 0.000 0.285 168 L C 0.892 177.754 176.870 -0.014 0.000 1.090 168 L CA -0.258 54.559 54.840 -0.037 0.000 0.866 168 L CB 0.784 42.855 42.059 0.020 0.000 1.244 168 L HN 0.736 nan 8.230 nan 0.000 0.435 169 A N 4.920 127.729 122.820 -0.019 0.000 3.091 169 A HA 0.312 4.632 4.320 -0.001 0.000 0.264 169 A C 0.653 178.209 177.584 -0.047 0.000 1.673 169 A CA -0.449 51.560 52.037 -0.047 0.000 1.362 169 A CB -0.406 18.556 19.000 -0.064 0.000 1.137 169 A HN 0.707 nan 8.150 nan 0.000 0.617 170 R N -1.151 119.334 120.500 -0.026 0.000 3.332 170 R HA -0.213 4.126 4.340 -0.001 0.000 0.263 170 R C -0.484 175.848 176.300 0.054 0.000 1.053 170 R CA 0.793 56.876 56.100 -0.028 0.000 0.705 170 R CB -2.876 27.358 30.300 -0.109 0.000 1.166 170 R HN 0.774 nan 8.270 nan 0.000 0.427 174 I N 1.855 122.505 120.570 0.132 0.000 2.588 174 I HA 0.178 4.348 4.170 -0.001 0.000 0.283 174 I C 0.765 177.048 176.117 0.277 0.000 1.119 174 I CA -0.055 61.364 61.300 0.200 0.000 1.419 174 I CB -0.211 37.932 38.000 0.239 0.000 1.394 174 I HN 0.469 nan 8.210 nan 0.000 0.562 175 L N 7.584 128.880 121.223 0.121 0.000 2.453 175 L HA 0.259 4.599 4.340 -0.001 0.000 0.261 175 L C -1.929 174.712 176.870 -0.382 0.000 1.179 175 L CA -1.651 53.186 54.840 -0.005 0.000 0.813 175 L CB 0.303 42.341 42.059 -0.034 0.000 1.110 175 L HN 0.362 nan 8.230 nan 0.000 0.466 176 P HA 0.004 nan 4.420 nan 0.000 0.263 176 P C -2.016 174.970 177.300 -0.523 0.000 1.195 176 P CA -1.036 61.507 63.100 -0.928 0.000 0.762 176 P CB 0.017 31.475 31.700 -0.404 0.000 0.799 177 P HA -0.204 nan 4.420 nan 0.000 0.218 177 P C 1.263 178.474 177.300 -0.148 0.000 1.148 177 P CA 1.540 64.494 63.100 -0.242 0.000 0.822 177 P CB 0.227 31.821 31.700 -0.176 0.000 0.784 178 Q N -0.965 118.753 119.800 -0.136 0.000 2.311 178 Q HA 0.002 4.341 4.340 -0.001 0.000 0.203 178 Q C 2.108 178.090 176.000 -0.029 0.000 0.954 178 Q CA 0.439 56.201 55.803 -0.068 0.000 0.885 178 Q CB -1.142 27.568 28.738 -0.047 0.000 0.963 178 Q HN 0.134 nan 8.270 nan 0.000 0.471 179 L N -0.077 121.118 121.223 -0.048 0.000 2.012 179 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 179 L C 2.136 179.056 176.870 0.083 0.000 1.073 179 L CA 1.920 56.776 54.840 0.027 0.000 0.748 179 L CB -0.574 41.434 42.059 -0.085 0.000 0.891 179 L HN 0.531 nan 8.230 nan 0.000 0.431 180 C N -2.103 117.200 119.300 0.004 0.000 2.456 180 C HA 0.046 4.506 4.460 -0.001 0.000 0.279 180 C C 2.594 177.574 174.990 -0.017 0.000 1.427 180 C CA 0.005 59.030 59.018 0.012 0.000 1.778 180 C CB -1.416 26.321 27.740 -0.005 0.000 1.842 180 C HN 0.447 nan 8.230 nan 0.000 0.531 181 R N 1.095 121.578 120.500 -0.028 0.000 2.075 181 R HA -0.037 4.303 4.340 -0.001 0.000 0.226 181 R C 2.393 178.647 176.300 -0.076 0.000 1.114 181 R CA 1.664 57.728 56.100 -0.060 0.000 0.972 181 R CB -0.335 29.932 30.300 -0.055 0.000 0.869 181 R HN 0.686 nan 8.270 nan 0.000 0.437 182 E N -0.474 119.698 120.200 -0.047 0.000 2.216 182 E HA -0.118 4.232 4.350 -0.001 0.000 0.192 182 E C -0.201 176.204 176.600 -0.325 0.000 0.988 182 E CA 0.765 57.071 56.400 -0.157 0.000 0.834 182 E CB 0.315 29.941 29.700 -0.123 0.000 0.772 182 E HN 0.299 nan 8.360 nan 0.000 0.479 183 Y N 0.143 120.392 120.300 -0.086 0.000 2.696 183 Y HA 0.436 4.985 4.550 -0.001 0.000 0.378 183 Y C -0.239 175.591 175.900 -0.117 0.000 1.012 183 Y CA -0.656 57.396 58.100 -0.079 0.000 1.396 183 Y CB 0.528 38.952 38.460 -0.059 0.000 1.415 183 Y HN -0.002 nan 8.280 nan 0.000 0.569 184 A N -0.216 122.535 122.820 -0.115 0.000 2.522 184 A HA 0.123 4.443 4.320 -0.001 0.000 0.256 184 A C 0.309 177.689 177.584 -0.340 0.000 1.086 184 A CA 0.189 52.045 52.037 -0.302 0.000 0.763 184 A CB -0.784 17.990 19.000 -0.376 0.000 1.024 184 A HN 0.915 nan 8.150 nan 0.000 0.502 185 H N 0.611 119.560 119.070 -0.202 0.000 2.791 185 H HA -0.176 4.380 4.556 -0.001 0.000 0.302 185 H C 0.574 175.684 175.328 -0.364 0.000 1.198 185 H CA 1.125 56.806 56.048 -0.613 0.000 1.145 185 H CB -1.365 27.958 29.762 -0.731 0.000 1.385 185 H HN 0.858 nan 8.280 nan 0.000 0.409 186 Q N -0.313 119.510 119.800 0.038 0.000 2.103 186 Q HA 0.250 4.590 4.340 -0.001 0.000 0.219 186 Q C -0.470 175.580 176.000 0.083 0.000 0.784 186 Q CA 0.050 55.928 55.803 0.126 0.000 1.014 186 Q CB 1.973 30.834 28.738 0.206 0.000 1.183 186 Q HN 0.189 nan 8.270 nan 0.000 0.469 187 V N 2.141 122.127 119.914 0.120 0.000 2.350 187 V HA 0.412 4.532 4.120 -0.001 0.000 0.285 187 V C -0.352 175.779 176.094 0.061 0.000 1.014 187 V CA -0.395 61.924 62.300 0.031 0.000 0.831 187 V CB 1.374 33.200 31.823 0.005 0.000 1.000 187 V HN 0.186 nan 8.190 nan 0.000 0.433 188 I N 4.562 125.093 120.570 -0.066 0.000 2.336 188 I HA 0.435 4.605 4.170 -0.001 0.000 0.292 188 I C -0.096 175.902 176.117 -0.198 0.000 0.991 188 I CA -0.249 60.947 61.300 -0.174 0.000 1.227 188 I CB 1.706 39.570 38.000 -0.226 0.000 1.366 188 I HN 0.568 nan 8.210 nan 0.000 0.466 189 N N 5.461 123.969 118.700 -0.321 0.000 2.319 189 N HA 0.536 5.275 4.740 -0.001 0.000 0.305 189 N C -1.347 174.047 175.510 -0.193 0.000 1.103 189 N CA -0.577 52.307 53.050 -0.277 0.000 0.815 189 N CB 1.843 40.090 38.487 -0.401 0.000 1.288 189 N HN 0.455 nan 8.380 nan 0.000 0.493 190 I N 2.176 122.728 120.570 -0.032 0.000 2.355 190 I HA 0.320 4.489 4.170 -0.001 0.000 0.288 190 I C -1.065 175.164 176.117 0.186 0.000 0.999 190 I CA -0.480 60.862 61.300 0.070 0.000 1.163 190 I CB 0.274 38.304 38.000 0.051 0.000 1.316 190 I HN 0.670 nan 8.210 nan 0.000 0.454 191 H N 6.483 125.678 119.070 0.207 0.000 2.457 191 H HA 0.465 5.021 4.556 -0.000 0.000 0.335 191 H C -0.103 175.403 175.328 0.296 0.000 1.115 191 H CA -0.469 55.752 56.048 0.290 0.000 1.219 191 H CB 0.833 30.768 29.762 0.288 0.000 1.471 191 H HN 0.581 nan 8.280 nan 0.000 0.491 192 H N 2.843 121.510 119.070 -0.672 0.000 2.713 192 H HA 0.317 4.873 4.556 -0.001 0.000 0.294 192 H C -0.849 174.164 175.328 -0.524 0.000 1.366 192 H CA -0.086 55.722 56.048 -0.400 0.000 1.139 192 H CB -0.989 28.646 29.762 -0.211 0.000 1.487 192 H HN 0.417 nan 8.280 nan 0.000 0.504 193 S N -0.299 115.260 115.700 -0.236 0.000 2.615 193 S HA 0.332 4.802 4.470 -0.001 0.000 0.269 193 S C -1.174 173.577 174.600 0.252 0.000 1.161 193 S CA -1.093 57.117 58.200 0.017 0.000 0.817 193 S CB 1.063 64.320 63.200 0.096 0.000 1.131 193 S HN 0.159 nan 8.310 nan 0.000 0.467 194 F N 2.837 122.859 119.950 0.120 0.000 2.567 194 F HA 0.483 5.010 4.527 -0.000 0.000 0.352 194 F C -0.037 175.787 175.800 0.040 0.000 1.229 194 F CA -1.424 56.629 58.000 0.088 0.000 1.228 194 F CB -0.732 38.317 39.000 0.083 0.000 1.568 194 F HN 0.539 nan 8.300 nan 0.000 0.634 195 L N 7.063 128.164 121.223 -0.204 0.000 2.506 195 L HA 0.073 4.412 4.340 -0.001 0.000 0.281 195 L C -0.978 175.597 176.870 -0.490 0.000 1.228 195 L CA -1.074 53.599 54.840 -0.278 0.000 0.850 195 L CB 0.321 42.250 42.059 -0.215 0.000 1.110 195 L HN 0.411 nan 8.230 nan 0.000 0.496 196 P HA 0.032 nan 4.420 nan 0.000 0.253 196 P C 0.071 177.217 177.300 -0.258 0.000 1.260 196 P CA 0.028 62.970 63.100 -0.263 0.000 0.800 196 P CB 0.306 31.873 31.700 -0.221 0.000 1.162 197 S N 0.877 116.385 115.700 -0.320 0.000 2.572 197 S HA 0.213 4.683 4.470 -0.001 0.000 0.279 197 S C 0.016 174.434 174.600 -0.303 0.000 1.341 197 S CA 0.007 57.891 58.200 -0.527 0.000 1.043 197 S CB -0.624 62.125 63.200 -0.751 0.000 0.887 197 S HN 0.132 nan 8.310 nan 0.000 0.516 198 F N -0.384 119.555 119.950 -0.018 0.000 2.905 198 F HA -0.149 4.378 4.527 -0.001 0.000 0.291 198 F C 0.503 176.305 175.800 0.003 0.000 1.002 198 F CA -0.158 57.831 58.000 -0.017 0.000 0.978 198 F CB -2.715 36.264 39.000 -0.035 0.000 1.036 198 F HN 0.366 nan 8.300 nan 0.000 0.820 199 V N -1.006 118.961 119.914 0.088 0.000 2.953 199 V HA 0.942 5.061 4.120 -0.001 0.000 0.304 199 V C 0.965 177.095 176.094 0.060 0.000 1.073 199 V CA -0.055 62.255 62.300 0.018 0.000 1.064 199 V CB 1.103 32.873 31.823 -0.088 0.000 1.047 199 V HN 1.962 nan 8.190 nan 0.000 0.478 200 G N 1.792 110.628 108.800 0.059 0.000 2.482 200 G HA2 0.325 4.284 3.960 -0.001 0.000 0.214 200 G HA3 0.325 4.284 3.960 -0.001 0.000 0.214 200 G C 0.085 175.038 174.900 0.088 0.000 1.271 200 G CA -0.102 45.037 45.100 0.066 0.000 0.944 200 G HN 2.257 nan 8.290 nan 0.000 0.568 201 A N -0.029 122.824 122.820 0.056 0.000 2.388 201 A HA 0.637 4.956 4.320 -0.001 0.000 0.257 201 A C 1.036 178.622 177.584 0.003 0.000 1.095 201 A CA 1.049 53.112 52.037 0.043 0.000 0.791 201 A CB 0.097 19.109 19.000 0.020 0.000 1.029 201 A HN 1.726 nan 8.150 nan 0.000 0.489 202 K N 0.800 121.201 120.400 0.003 0.000 3.244 202 K HA -0.125 4.194 4.320 -0.001 0.000 0.270 202 K C -2.014 174.578 176.600 -0.014 0.000 1.016 202 K CA 0.867 57.158 56.287 0.007 0.000 0.754 202 K CB -1.543 30.854 32.500 -0.170 0.000 1.326 202 K HN 0.665 nan 8.250 nan 0.000 0.465 203 P HA -0.177 nan 4.420 nan 0.000 0.218 203 P C 1.229 178.277 177.300 -0.421 0.000 1.149 203 P CA 1.286 64.180 63.100 -0.344 0.000 0.817 203 P CB -0.059 31.307 31.700 -0.557 0.000 0.785 204 Y N -0.315 119.918 120.300 -0.111 0.000 2.242 204 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 204 Y C 2.726 178.473 175.900 -0.254 0.000 1.137 204 Y CA 1.341 59.340 58.100 -0.167 0.000 1.181 204 Y CB -1.659 36.727 38.460 -0.123 0.000 0.989 204 Y HN 0.127 nan 8.280 nan 0.000 0.527 205 H N -0.598 118.449 119.070 -0.040 0.000 2.353 205 H HA -0.133 4.423 4.556 -0.000 0.000 0.300 205 H C 2.042 177.271 175.328 -0.165 0.000 1.090 205 H CA 1.745 57.750 56.048 -0.072 0.000 1.327 205 H CB -0.385 29.355 29.762 -0.036 0.000 1.383 205 H HN 0.381 nan 8.280 nan 0.000 0.508 206 Q N 0.014 119.728 119.800 -0.144 0.000 2.084 206 Q HA -0.103 4.237 4.340 -0.001 0.000 0.202 206 Q C 2.615 178.193 176.000 -0.704 0.000 0.978 206 Q CA 1.138 56.756 55.803 -0.307 0.000 0.844 206 Q CB -0.152 28.442 28.738 -0.241 0.000 0.898 206 Q HN 0.514 nan 8.270 nan 0.000 0.426 207 A N 0.665 122.831 122.820 -1.090 0.000 1.883 207 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 207 A C 2.225 179.629 177.584 -0.299 0.000 1.186 207 A CA 1.887 53.370 52.037 -0.923 0.000 0.624 207 A CB -0.973 17.695 19.000 -0.553 0.000 0.822 207 A HN 0.333 nan 8.150 nan 0.000 0.444 208 S N -0.494 115.083 115.700 -0.206 0.000 2.365 208 S HA -0.152 4.318 4.470 -0.001 0.000 0.225 208 S C 1.942 176.505 174.600 -0.062 0.000 1.039 208 S CA 1.665 59.802 58.200 -0.105 0.000 1.033 208 S CB -0.526 62.602 63.200 -0.121 0.000 0.887 208 S HN 0.476 nan 8.310 nan 0.000 0.447 209 L N 0.565 121.749 121.223 -0.065 0.000 2.083 209 L HA -0.043 4.297 4.340 -0.001 0.000 0.209 209 L C 2.798 179.681 176.870 0.022 0.000 1.083 209 L CA 1.436 56.269 54.840 -0.011 0.000 0.752 209 L CB -0.351 41.711 42.059 0.004 0.000 0.899 209 L HN 0.253 nan 8.230 nan 0.000 0.433 210 R N 0.733 121.254 120.500 0.034 0.000 2.193 210 R HA 0.017 4.357 4.340 -0.001 0.000 0.213 210 R C 1.151 177.511 176.300 0.100 0.000 1.055 210 R CA 0.825 56.996 56.100 0.118 0.000 0.995 210 R CB -0.371 30.102 30.300 0.287 0.000 0.893 210 R HN 0.300 nan 8.270 nan 0.000 0.459 211 G N 0.540 109.379 108.800 0.064 0.000 2.225 211 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.264 211 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.264 211 G C 0.131 175.084 174.900 0.088 0.000 1.060 211 G CA 0.256 45.395 45.100 0.064 0.000 0.833 211 G HN 0.538 nan 8.290 nan 0.000 0.498 212 V N -2.971 117.014 119.914 0.119 0.000 3.139 212 V HA 0.569 4.688 4.120 -0.001 0.000 0.307 212 V C 1.200 177.352 176.094 0.096 0.000 1.095 212 V CA 0.209 62.593 62.300 0.139 0.000 1.160 212 V CB 1.113 33.074 31.823 0.230 0.000 1.003 212 V HN 0.103 nan 8.190 nan 0.000 0.489 213 K N 1.924 122.372 120.400 0.081 0.000 2.358 213 K HA 0.498 4.818 4.320 -0.001 0.000 0.197 213 K C -0.641 175.982 176.600 0.039 0.000 1.025 213 K CA 0.187 56.507 56.287 0.054 0.000 1.104 213 K CB 0.040 32.566 32.500 0.043 0.000 0.855 213 K HN 0.691 nan 8.250 nan 0.000 0.531 214 L N 0.631 121.886 121.223 0.053 0.000 2.472 214 L HA 0.519 4.859 4.340 -0.001 0.000 0.260 214 L C -0.501 176.417 176.870 0.080 0.000 0.963 214 L CA -0.764 54.093 54.840 0.027 0.000 0.829 214 L CB 2.189 44.222 42.059 -0.043 0.000 1.348 214 L HN -0.052 nan 8.230 nan 0.000 0.408 215 I N -1.509 119.116 120.570 0.092 0.000 3.002 215 I HA 1.096 5.266 4.170 -0.001 0.000 0.310 215 I C -0.079 176.119 176.117 0.134 0.000 1.087 215 I CA -0.547 60.855 61.300 0.171 0.000 1.017 215 I CB 2.402 40.553 38.000 0.251 0.000 1.226 215 I HN 0.582 nan 8.210 nan 0.000 0.443 216 G N 1.124 110.049 108.800 0.208 0.000 2.682 216 G HA2 0.815 4.774 3.960 -0.001 0.000 0.303 216 G HA3 0.815 4.774 3.960 -0.001 0.000 0.303 216 G C -2.097 172.955 174.900 0.255 0.000 1.341 216 G CA -0.359 44.858 45.100 0.195 0.000 0.784 216 G HN 1.102 nan 8.290 nan 0.000 0.497 217 A N -1.065 121.910 122.820 0.258 0.000 2.556 217 A HA 0.906 5.225 4.320 -0.001 0.000 0.294 217 A C -0.769 176.967 177.584 0.253 0.000 1.091 217 A CA -0.533 51.646 52.037 0.236 0.000 0.704 217 A CB 1.886 21.013 19.000 0.212 0.000 1.300 217 A HN 1.063 nan 8.150 nan 0.000 0.406 218 T N 0.804 115.504 114.554 0.244 0.000 2.949 218 T HA 0.388 4.737 4.350 -0.001 0.000 0.300 218 T C -0.861 173.979 174.700 0.232 0.000 0.988 218 T CA -0.258 61.976 62.100 0.224 0.000 0.993 218 T CB 0.828 69.812 68.868 0.195 0.000 0.984 218 T HN 0.943 nan 8.240 nan 0.000 0.442 219 C N 6.089 125.470 119.300 0.136 0.000 2.347 219 C HA 0.786 5.245 4.460 -0.001 0.000 0.353 219 C C -0.077 174.935 174.990 0.035 0.000 1.273 219 C CA -0.062 58.981 59.018 0.043 0.000 1.861 219 C CB -1.724 26.007 27.740 -0.016 0.000 2.420 219 C HN 1.132 nan 8.230 nan 0.000 0.542 220 H N 2.187 121.201 119.070 -0.094 0.000 3.037 220 H HA 0.558 5.114 4.556 -0.000 0.000 0.355 220 H C -1.785 173.467 175.328 -0.127 0.000 1.263 220 H CA -0.820 55.153 56.048 -0.124 0.000 1.129 220 H CB 0.247 29.989 29.762 -0.034 0.000 1.861 220 H HN 0.522 nan 8.280 nan 0.000 0.546 221 Y N 1.118 121.475 120.300 0.094 0.000 2.346 221 Y HA 0.322 4.872 4.550 -0.001 0.000 0.330 221 Y C 0.275 176.269 175.900 0.158 0.000 1.178 221 Y CA -0.456 57.688 58.100 0.074 0.000 1.331 221 Y CB 0.950 39.512 38.460 0.170 0.000 1.253 221 Y HN 0.458 nan 8.280 nan 0.000 0.529 222 V N 3.841 123.893 119.914 0.231 0.000 2.461 222 V HA 0.332 4.451 4.120 -0.001 0.000 0.275 222 V C 0.313 176.504 176.094 0.161 0.000 1.047 222 V CA -0.456 61.955 62.300 0.184 0.000 0.955 222 V CB 0.664 32.534 31.823 0.078 0.000 0.988 222 V HN 0.962 nan 8.190 nan 0.000 0.471 223 T N 0.819 115.458 114.554 0.142 0.000 2.905 223 T HA 0.408 4.758 4.350 -0.001 0.000 0.283 223 T C 0.803 175.525 174.700 0.036 0.000 1.031 223 T CA -0.713 61.431 62.100 0.073 0.000 1.002 223 T CB 1.668 70.585 68.868 0.082 0.000 1.200 223 T HN 0.482 nan 8.240 nan 0.000 0.560 224 E N 0.209 120.413 120.200 0.007 0.000 2.209 224 E HA -0.088 4.262 4.350 -0.001 0.000 0.196 224 E C 0.531 177.129 176.600 -0.002 0.000 0.993 224 E CA 0.916 57.312 56.400 -0.007 0.000 0.819 224 E CB 0.118 29.807 29.700 -0.019 0.000 0.745 224 E HN 0.693 nan 8.360 nan 0.000 0.477 225 E N 1.144 121.344 120.200 0.000 0.000 2.167 225 E HA 0.133 4.483 4.350 -0.001 0.000 0.284 225 E C -0.613 175.981 176.600 -0.011 0.000 1.016 225 E CA -0.545 55.848 56.400 -0.010 0.000 0.817 225 E CB 0.698 30.386 29.700 -0.020 0.000 1.080 225 E HN -0.092 nan 8.360 nan 0.000 0.397 226 L N 5.516 126.731 121.223 -0.015 0.000 2.578 226 L HA -0.080 4.260 4.340 -0.001 0.000 0.279 226 L C 0.102 176.928 176.870 -0.074 0.000 1.227 226 L CA 0.975 55.804 54.840 -0.019 0.000 0.900 226 L CB 0.189 42.238 42.059 -0.017 0.000 1.144 226 L HN 0.765 nan 8.230 nan 0.000 0.496 227 D N 2.369 122.709 120.400 -0.100 0.000 3.059 227 D HA -0.279 4.361 4.640 -0.001 0.000 0.222 227 D C 0.837 176.937 176.300 -0.335 0.000 1.185 227 D CA 1.329 55.155 54.000 -0.290 0.000 0.904 227 D CB -0.734 39.854 40.800 -0.353 0.000 1.122 227 D HN 0.752 nan 8.370 nan 0.000 0.410 228 A N -0.379 122.324 122.820 -0.194 0.000 2.348 228 A HA 0.528 4.847 4.320 -0.001 0.000 0.224 228 A C 1.399 178.917 177.584 -0.109 0.000 1.227 228 A CA 0.659 52.604 52.037 -0.153 0.000 0.885 228 A CB 0.368 19.314 19.000 -0.090 0.000 0.933 228 A HN 0.273 nan 8.150 nan 0.000 0.506 229 G N 0.382 109.137 108.800 -0.075 0.000 2.599 229 G HA2 0.458 4.417 3.960 -0.001 0.000 0.264 229 G HA3 0.458 4.417 3.960 -0.001 0.000 0.264 229 G C -2.876 172.082 174.900 0.098 0.000 1.200 229 G CA -1.275 43.888 45.100 0.106 0.000 0.896 229 G HN 0.092 nan 8.290 nan 0.000 0.536 230 P HA 0.106 nan 4.420 nan 0.000 0.267 230 P C -0.073 177.286 177.300 0.097 0.000 1.209 230 P CA 0.180 63.343 63.100 0.105 0.000 0.763 230 P CB 0.527 32.306 31.700 0.132 0.000 0.816 231 I N 4.452 125.033 120.570 0.018 0.000 2.471 231 I HA 0.078 4.247 4.170 -0.001 0.000 0.286 231 I C 1.639 177.737 176.117 -0.031 0.000 1.079 231 I CA 0.110 61.413 61.300 0.004 0.000 1.398 231 I CB 0.532 38.511 38.000 -0.036 0.000 1.403 231 I HN 0.373 nan 8.210 nan 0.000 0.530 232 I N 3.830 124.361 120.570 -0.065 0.000 2.556 232 I HA 0.075 4.245 4.170 -0.001 0.000 0.251 232 I C 0.613 176.702 176.117 -0.046 0.000 1.105 232 I CA 0.669 61.909 61.300 -0.101 0.000 1.436 232 I CB 0.227 38.098 38.000 -0.214 0.000 1.139 232 I HN 0.561 nan 8.210 nan 0.000 0.438 233 E N 0.278 120.470 120.200 -0.013 0.000 2.372 233 E HA 0.419 4.768 4.350 -0.001 0.000 0.279 233 E C -1.470 175.176 176.600 0.077 0.000 0.946 233 E CA -0.534 55.882 56.400 0.026 0.000 0.769 233 E CB 1.552 31.265 29.700 0.021 0.000 1.230 233 E HN 0.075 nan 8.360 nan 0.000 0.442 234 Q N 1.537 121.405 119.800 0.114 0.000 2.456 234 Q HA 0.607 4.946 4.340 -0.001 0.000 0.283 234 Q C -1.389 174.704 176.000 0.155 0.000 1.084 234 Q CA -1.049 54.873 55.803 0.198 0.000 0.801 234 Q CB 2.393 31.339 28.738 0.348 0.000 1.434 234 Q HN 0.539 nan 8.270 nan 0.000 0.419 235 D N -0.230 120.256 120.400 0.144 0.000 2.677 235 D HA 0.619 5.259 4.640 -0.001 0.000 0.298 235 D C -1.703 174.577 176.300 -0.034 0.000 1.250 235 D CA -0.356 53.666 54.000 0.037 0.000 0.888 235 D CB 2.407 43.228 40.800 0.036 0.000 1.397 235 D HN 0.343 nan 8.370 nan 0.000 0.461 236 V N -1.929 117.927 119.914 -0.097 0.000 3.159 236 V HA 0.873 4.993 4.120 -0.001 0.000 0.308 236 V C -1.280 174.772 176.094 -0.069 0.000 1.190 236 V CA -0.778 61.445 62.300 -0.129 0.000 1.037 236 V CB 1.696 33.341 31.823 -0.295 0.000 1.060 236 V HN 0.347 nan 8.190 nan 0.000 0.437 237 V N 1.788 121.677 119.914 -0.043 0.000 2.789 237 V HA 0.668 4.788 4.120 -0.001 0.000 0.311 237 V C -0.076 175.982 176.094 -0.062 0.000 1.073 237 V CA -0.782 61.478 62.300 -0.066 0.000 0.921 237 V CB 1.926 33.716 31.823 -0.054 0.000 1.009 237 V HN 1.246 nan 8.190 nan 0.000 0.426 238 R N 4.025 124.461 120.500 -0.107 0.000 2.490 238 R HA 0.677 5.017 4.340 -0.001 0.000 0.280 238 R C -0.843 175.420 176.300 -0.063 0.000 1.077 238 R CA 0.068 56.121 56.100 -0.078 0.000 1.065 238 R CB 1.314 31.560 30.300 -0.090 0.000 1.003 238 R HN 0.816 nan 8.270 nan 0.000 0.470 239 V N 0.530 120.450 119.914 0.010 0.000 3.040 239 V HA 0.786 4.905 4.120 -0.001 0.000 0.312 239 V C -0.613 175.492 176.094 0.019 0.000 1.115 239 V CA -0.644 61.695 62.300 0.066 0.000 0.998 239 V CB 1.875 33.775 31.823 0.129 0.000 1.042 239 V HN 0.982 nan 8.190 nan 0.000 0.433 240 S N 0.202 115.895 115.700 -0.012 0.000 2.740 240 S HA 0.483 4.953 4.470 -0.001 0.000 0.300 240 S C 1.019 175.564 174.600 -0.093 0.000 1.147 240 S CA -0.032 58.119 58.200 -0.082 0.000 0.871 240 S CB 1.189 64.252 63.200 -0.228 0.000 1.173 240 S HN 1.344 nan 8.310 nan 0.000 0.510 241 H N 0.840 119.922 119.070 0.021 0.000 2.460 241 H HA -0.051 4.504 4.556 -0.001 0.000 0.297 241 H C 1.411 176.743 175.328 0.007 0.000 1.103 241 H CA 1.451 57.505 56.048 0.011 0.000 1.292 241 H CB -0.345 29.422 29.762 0.008 0.000 1.376 241 H HN 0.585 nan 8.280 nan 0.000 0.531 242 R N 0.727 120.977 120.500 -0.416 0.000 2.235 242 R HA -0.003 4.337 4.340 -0.001 0.000 0.213 242 R C -0.192 176.062 176.300 -0.076 0.000 1.059 242 R CA 0.586 56.574 56.100 -0.186 0.000 0.997 242 R CB 0.189 30.347 30.300 -0.238 0.000 0.884 242 R HN 0.363 nan 8.270 nan 0.000 0.462 243 D N 1.774 122.136 120.400 -0.064 0.000 2.380 243 D HA 0.054 4.694 4.640 -0.001 0.000 0.230 243 D C 0.126 176.371 176.300 -0.092 0.000 1.154 243 D CA 0.071 54.037 54.000 -0.057 0.000 0.859 243 D CB 1.452 42.269 40.800 0.028 0.000 1.045 243 D HN 0.098 nan 8.370 nan 0.000 0.495 244 S N 1.485 117.112 115.700 -0.121 0.000 2.587 244 S HA 0.115 4.584 4.470 -0.001 0.000 0.260 244 S C 1.680 176.162 174.600 -0.197 0.000 1.353 244 S CA -0.588 57.533 58.200 -0.132 0.000 0.995 244 S CB 0.995 64.121 63.200 -0.123 0.000 0.912 244 S HN 0.409 nan 8.310 nan 0.000 0.568 245 I N 0.873 121.323 120.570 -0.201 0.000 2.208 245 I HA -0.215 3.955 4.170 -0.001 0.000 0.245 245 I C 2.862 178.796 176.117 -0.305 0.000 1.097 245 I CA 2.015 63.145 61.300 -0.282 0.000 1.363 245 I CB -0.429 37.347 38.000 -0.374 0.000 1.051 245 I HN 0.920 nan 8.210 nan 0.000 0.413 246 E N 0.855 120.908 120.200 -0.246 0.000 2.070 246 E HA -0.190 4.159 4.350 -0.001 0.000 0.197 246 E C 0.893 177.279 176.600 -0.357 0.000 1.004 246 E CA 0.903 57.157 56.400 -0.244 0.000 0.805 246 E CB 0.114 29.708 29.700 -0.176 0.000 0.744 246 E HN 0.458 nan 8.360 nan 0.000 0.451 250 R N 0.296 120.497 120.500 -0.497 0.000 2.075 250 R HA -0.079 4.261 4.340 -0.001 0.000 0.232 250 R C 2.159 178.339 176.300 -0.200 0.000 1.126 250 R CA 2.204 58.089 56.100 -0.358 0.000 0.963 250 R CB -0.207 29.878 30.300 -0.359 0.000 0.858 250 R HN 0.412 nan 8.270 nan 0.000 0.435 251 F N 0.262 120.083 119.950 -0.214 0.000 2.134 251 F HA 0.042 4.569 4.527 -0.001 0.000 0.299 251 F C 2.460 178.184 175.800 -0.126 0.000 1.097 251 F CA 1.190 59.104 58.000 -0.144 0.000 1.264 251 F CB -1.352 37.580 39.000 -0.113 0.000 1.001 251 F HN 0.201 nan 8.300 nan 0.000 0.479 252 G N -0.053 108.728 108.800 -0.033 0.000 2.442 252 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.219 252 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.219 252 G C 1.939 176.879 174.900 0.067 0.000 1.141 252 G CA 0.612 45.736 45.100 0.039 0.000 0.763 252 G HN 0.237 nan 8.290 nan 0.000 0.554 253 R N 0.243 120.668 120.500 -0.126 0.000 2.083 253 R HA -0.088 4.251 4.340 -0.001 0.000 0.237 253 R C 2.204 178.513 176.300 0.015 0.000 1.137 253 R CA 1.532 57.487 56.100 -0.241 0.000 0.951 253 R CB -0.346 29.607 30.300 -0.579 0.000 0.851 253 R HN 0.253 nan 8.270 nan 0.000 0.434 254 D N 0.027 120.441 120.400 0.024 0.000 2.117 254 D HA -0.111 4.529 4.640 -0.001 0.000 0.197 254 D C 2.000 178.353 176.300 0.089 0.000 0.987 254 D CA 1.043 55.081 54.000 0.063 0.000 0.829 254 D CB -0.123 40.707 40.800 0.050 0.000 0.961 254 D HN 0.022 nan 8.370 nan 0.000 0.460 255 V N 1.124 121.100 119.914 0.103 0.000 2.307 255 V HA -0.209 3.911 4.120 -0.001 0.000 0.245 255 V C 2.273 178.452 176.094 0.143 0.000 1.045 255 V CA 1.538 63.907 62.300 0.114 0.000 1.024 255 V CB -0.556 31.345 31.823 0.129 0.000 0.651 255 V HN 0.163 nan 8.190 nan 0.000 0.449 256 E N 0.304 120.617 120.200 0.188 0.000 2.049 256 E HA -0.192 4.157 4.350 -0.001 0.000 0.198 256 E C 1.193 177.892 176.600 0.164 0.000 1.007 256 E CA 1.067 57.590 56.400 0.205 0.000 0.809 256 E CB -0.126 29.753 29.700 0.298 0.000 0.749 256 E HN 0.581 nan 8.360 nan 0.000 0.450 260 L N 2.187 123.443 121.223 0.054 0.000 2.017 260 L HA 0.060 4.399 4.340 -0.001 0.000 0.208 260 L C 2.453 179.337 176.870 0.025 0.000 1.073 260 L CA 3.056 57.911 54.840 0.025 0.000 0.745 260 L CB -0.698 41.373 42.059 0.020 0.000 0.894 260 L HN 0.368 nan 8.230 nan 0.000 0.432 261 A N -0.510 122.336 122.820 0.044 0.000 1.902 261 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 261 A C 2.428 180.041 177.584 0.050 0.000 1.181 261 A CA 1.809 53.877 52.037 0.052 0.000 0.623 261 A CB -0.532 18.509 19.000 0.068 0.000 0.818 261 A HN 0.507 nan 8.150 nan 0.000 0.443 262 R N -1.019 119.508 120.500 0.046 0.000 2.075 262 R HA -0.089 4.251 4.340 -0.001 0.000 0.232 262 R C 2.422 178.743 176.300 0.034 0.000 1.126 262 R CA 1.154 57.279 56.100 0.042 0.000 0.963 262 R CB -0.615 29.708 30.300 0.039 0.000 0.858 262 R HN 0.533 nan 8.270 nan 0.000 0.435 263 G N 1.278 110.089 108.800 0.017 0.000 2.402 263 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.216 263 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.216 263 G C 1.338 176.246 174.900 0.014 0.000 1.162 263 G CA 0.304 45.398 45.100 -0.010 0.000 0.777 263 G HN 0.168 nan 8.290 nan 0.000 0.539 264 L N 0.543 121.777 121.223 0.018 0.000 2.056 264 L HA 0.125 4.465 4.340 -0.001 0.000 0.207 264 L C 2.658 179.594 176.870 0.110 0.000 1.078 264 L CA 1.995 56.865 54.840 0.049 0.000 0.749 264 L CB -0.593 41.480 42.059 0.022 0.000 0.901 264 L HN 0.199 nan 8.230 nan 0.000 0.433 265 R N -0.633 119.919 120.500 0.085 0.000 2.081 265 R HA -0.137 4.203 4.340 -0.001 0.000 0.235 265 R C 2.161 178.517 176.300 0.093 0.000 1.131 265 R CA 1.308 57.461 56.100 0.089 0.000 0.960 265 R CB -0.370 29.972 30.300 0.071 0.000 0.856 265 R HN 0.525 nan 8.270 nan 0.000 0.436 266 A N -0.178 122.693 122.820 0.085 0.000 1.940 266 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 266 A C 1.914 179.558 177.584 0.100 0.000 1.176 266 A CA 1.906 53.990 52.037 0.079 0.000 0.631 266 A CB -0.793 18.241 19.000 0.057 0.000 0.814 266 A HN 0.608 nan 8.150 nan 0.000 0.446 267 H N -0.276 118.828 119.070 0.056 0.000 2.326 267 H HA 0.023 4.579 4.556 -0.001 0.000 0.301 267 H C 1.775 177.159 175.328 0.094 0.000 1.081 267 H CA 1.873 57.980 56.048 0.098 0.000 1.334 267 H CB -0.218 29.610 29.762 0.109 0.000 1.385 267 H HN 0.347 nan 8.280 nan 0.000 0.504 268 L N 0.188 121.518 121.223 0.179 0.000 2.131 268 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 268 L C 1.581 178.482 176.870 0.051 0.000 1.092 268 L CA 1.471 56.388 54.840 0.127 0.000 0.759 268 L CB -0.251 41.891 42.059 0.138 0.000 0.903 268 L HN 0.461 nan 8.230 nan 0.000 0.435 269 E N -0.533 119.694 120.200 0.046 0.000 2.437 269 E HA -0.046 4.303 4.350 -0.001 0.000 0.189 269 E C -0.532 176.085 176.600 0.028 0.000 1.054 269 E CA -0.145 56.279 56.400 0.041 0.000 0.874 269 E CB 0.229 29.961 29.700 0.052 0.000 1.011 269 E HN 0.285 nan 8.360 nan 0.000 0.474 270 D N 0.679 121.068 120.400 -0.018 0.000 2.699 270 D HA -0.213 4.427 4.640 -0.001 0.000 0.239 270 D C 0.455 176.785 176.300 0.049 0.000 1.136 270 D CA 0.623 54.610 54.000 -0.022 0.000 0.668 270 D CB -0.805 39.996 40.800 0.002 0.000 1.060 270 D HN 0.362 nan 8.370 nan 0.000 0.429 271 R N -0.584 119.950 120.500 0.057 0.000 2.397 271 R HA 0.185 4.524 4.340 -0.001 0.000 0.241 271 R C 0.420 176.754 176.300 0.058 0.000 0.914 271 R CA 0.122 56.293 56.100 0.119 0.000 1.071 271 R CB 1.183 31.549 30.300 0.110 0.000 1.116 271 R HN -0.033 nan 8.270 nan 0.000 0.524 272 V N 2.273 122.206 119.914 0.032 0.000 2.384 272 V HA 0.351 4.471 4.120 -0.001 0.000 0.287 272 V C -0.788 175.316 176.094 0.018 0.000 1.020 272 V CA -0.778 61.533 62.300 0.019 0.000 0.850 272 V CB 1.642 33.558 31.823 0.155 0.000 0.987 272 V HN 0.003 nan 8.190 nan 0.000 0.436 273 L N 5.386 126.561 121.223 -0.080 0.000 2.365 273 L HA 0.663 5.003 4.340 -0.001 0.000 0.273 273 L C -0.272 176.546 176.870 -0.086 0.000 1.000 273 L CA -0.406 54.410 54.840 -0.041 0.000 0.819 273 L CB 2.168 44.224 42.059 -0.005 0.000 1.284 273 L HN 0.371 nan 8.230 nan 0.000 0.418 274 V N 1.707 121.586 119.914 -0.058 0.000 2.435 274 V HA 0.551 4.671 4.120 -0.001 0.000 0.290 274 V C -1.028 175.091 176.094 0.041 0.000 1.030 274 V CA -0.533 61.686 62.300 -0.135 0.000 0.881 274 V CB 1.308 32.817 31.823 -0.523 0.000 0.983 274 V HN 0.825 nan 8.190 nan 0.000 0.445 275 H N 2.834 121.841 119.070 -0.105 0.000 3.026 275 H HA 0.365 4.921 4.556 -0.000 0.000 0.352 275 H C -0.459 174.812 175.328 -0.097 0.000 1.090 275 H CA -0.513 55.498 56.048 -0.062 0.000 1.268 275 H CB 1.345 31.165 29.762 0.096 0.000 1.816 275 H HN 0.657 nan 8.280 nan 0.000 0.518 276 D N 3.539 123.582 120.400 -0.594 0.000 2.708 276 D HA -0.252 4.388 4.640 -0.001 0.000 0.236 276 D C 0.088 176.269 176.300 -0.198 0.000 1.146 276 D CA 1.556 55.307 54.000 -0.416 0.000 0.662 276 D CB -1.123 39.410 40.800 -0.445 0.000 1.059 276 D HN 0.840 nan 8.370 nan 0.000 0.428 277 N N -1.280 117.337 118.700 -0.138 0.000 2.741 277 N HA -0.252 4.488 4.740 -0.001 0.000 0.251 277 N C -0.841 174.628 175.510 -0.069 0.000 1.112 277 N CA 1.703 54.708 53.050 -0.074 0.000 0.750 277 N CB -0.217 38.234 38.487 -0.058 0.000 1.119 277 N HN 0.565 nan 8.380 nan 0.000 0.561 278 K N -1.205 119.144 120.400 -0.086 0.000 2.444 278 K HA 0.614 4.933 4.320 -0.001 0.000 0.252 278 K C -0.412 176.131 176.600 -0.095 0.000 0.993 278 K CA -0.455 55.784 56.287 -0.079 0.000 0.847 278 K CB 1.608 34.060 32.500 -0.080 0.000 1.340 278 K HN 0.181 nan 8.250 nan 0.000 0.446 279 T N -2.179 112.307 114.554 -0.113 0.000 2.856 279 T HA 0.463 4.813 4.350 -0.001 0.000 0.283 279 T C -0.468 174.064 174.700 -0.279 0.000 1.008 279 T CA -0.876 61.131 62.100 -0.156 0.000 0.997 279 T CB 1.451 70.267 68.868 -0.086 0.000 0.992 279 T HN 0.342 nan 8.240 nan 0.000 0.454 280 V N 2.079 121.736 119.914 -0.429 0.000 2.394 280 V HA 0.760 4.879 4.120 -0.001 0.000 0.282 280 V C -0.940 174.819 176.094 -0.559 0.000 1.031 280 V CA -0.553 61.369 62.300 -0.630 0.000 0.881 280 V CB 0.999 32.227 31.823 -0.992 0.000 0.982 280 V HN 0.850 nan 8.190 nan 0.000 0.451 281 V N 7.629 127.271 119.914 -0.453 0.000 2.325 281 V HA 0.434 4.554 4.120 -0.001 0.000 0.280 281 V C -0.585 175.409 176.094 -0.168 0.000 1.016 281 V CA -0.283 61.865 62.300 -0.254 0.000 0.818 281 V CB 0.969 32.719 31.823 -0.122 0.000 1.019 281 V HN 0.810 nan 8.190 nan 0.000 0.434 282 F N 4.993 124.912 119.950 -0.051 0.000 2.462 282 F HA 0.323 4.850 4.527 -0.000 0.000 0.354 282 F C 0.989 176.775 175.800 -0.023 0.000 1.192 282 F CA -1.355 56.619 58.000 -0.043 0.000 1.173 282 F CB -0.011 38.959 39.000 -0.050 0.000 1.402 282 F HN 0.612 nan 8.300 nan 0.000 0.595 283 D N 0.000 120.500 120.400 0.167 0.000 6.856 283 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 283 D CA 0.000 54.059 54.000 0.098 0.000 0.868 283 D CB 0.000 40.839 40.800 0.065 0.000 0.688 283 D HN 0.000 nan 8.370 nan 0.000 0.683