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 2h7x_1_B DATA FIRST_RESID 9 DATA SEQUENCE AGMFRALFRQ AVEDDRYGEF LDVLAEASAF RPQFASPEAC SERLDPVLLA DATA SEQUENCE GGPTDXXEGR AVLVGCTGTA ANGGPHEFLR LSTSFQEERD FLAVPLPGYG DATA SEQUENCE XXXXXGTALL PADLDTALDA QARAILRAAG DAPVVLLGHS GGALLAHELA DATA SEQUENCE FRLERAHGAP PAGIVLVDPY PPGHQEPIEV WSRQLGEGLF AGELEPMSDA DATA SEQUENCE RLLAMGRYAR FLAGPRPGRS SAPVLLVRAS EPLGDWQEER GDWRAHWDLP DATA SEQUENCE HTVADVPGDH FTMMRDHAPA VAEAVLSWLD AIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.638 177.584 0.091 0.000 1.274 9 A CA 0.000 52.090 52.037 0.088 0.000 0.836 9 A CB 0.000 19.052 19.000 0.086 0.000 0.831 10 G N -1.180 107.692 108.800 0.121 0.000 2.552 10 G HA2 0.506 4.467 3.960 0.001 0.000 0.324 10 G HA3 0.506 4.467 3.960 0.001 0.000 0.324 10 G C 0.532 175.510 174.900 0.129 0.000 1.217 10 G CA 0.189 45.366 45.100 0.129 0.000 0.989 10 G HN 0.387 nan 8.290 nan 0.000 0.490 11 M N 0.273 119.925 119.600 0.087 0.000 2.117 11 M HA 0.096 4.576 4.480 0.001 0.000 0.262 11 M C 1.962 178.285 176.300 0.037 0.000 1.065 11 M CA 1.475 56.778 55.300 0.006 0.000 1.114 11 M CB -0.727 31.810 32.600 -0.106 0.000 1.361 11 M HN 0.518 nan 8.290 nan 0.000 0.408 12 F N -0.389 119.658 119.950 0.162 0.000 2.134 12 F HA -0.188 4.340 4.527 0.001 0.000 0.299 12 F C 2.651 178.613 175.800 0.269 0.000 1.097 12 F CA 1.952 60.109 58.000 0.262 0.000 1.264 12 F CB -0.606 38.521 39.000 0.210 0.000 1.001 12 F HN 0.177 nan 8.300 nan 0.000 0.479 13 R N 0.633 121.374 120.500 0.402 0.000 2.083 13 R HA -0.190 4.151 4.340 0.001 0.000 0.237 13 R C 2.368 178.869 176.300 0.336 0.000 1.137 13 R CA 1.391 57.732 56.100 0.401 0.000 0.951 13 R CB -0.558 29.937 30.300 0.325 0.000 0.851 13 R HN 0.264 nan 8.270 nan 0.000 0.434 14 A N 1.202 124.132 122.820 0.183 0.000 1.883 14 A HA -0.173 4.147 4.320 0.001 0.000 0.217 14 A C 2.236 179.811 177.584 -0.015 0.000 1.186 14 A CA 1.544 53.620 52.037 0.064 0.000 0.624 14 A CB -0.669 18.348 19.000 0.029 0.000 0.822 14 A HN 0.369 nan 8.150 nan 0.000 0.444 15 L N -2.230 118.973 121.223 -0.033 0.000 2.083 15 L HA -0.151 4.190 4.340 0.001 0.000 0.209 15 L C 2.496 179.042 176.870 -0.541 0.000 1.083 15 L CA 1.422 56.135 54.840 -0.212 0.000 0.752 15 L CB -0.548 41.463 42.059 -0.080 0.000 0.899 15 L HN 0.467 nan 8.230 nan 0.000 0.433 16 F N 1.013 120.553 119.950 -0.683 0.000 2.146 16 F HA -0.186 4.342 4.527 0.001 0.000 0.298 16 F C 2.769 178.492 175.800 -0.129 0.000 1.096 16 F CA 1.459 59.100 58.000 -0.598 0.000 1.275 16 F CB -0.421 38.578 39.000 -0.003 0.000 1.008 16 F HN -0.090 nan 8.300 nan 0.000 0.480 17 R N -0.056 120.372 120.500 -0.120 0.000 2.091 17 R HA -0.254 4.087 4.340 0.001 0.000 0.238 17 R C 2.312 178.379 176.300 -0.388 0.000 1.136 17 R CA 1.941 57.712 56.100 -0.550 0.000 0.959 17 R CB -0.473 29.458 30.300 -0.616 0.000 0.856 17 R HN 0.306 nan 8.270 nan 0.000 0.437 18 Q N 0.256 119.898 119.800 -0.262 0.000 2.084 18 Q HA -0.060 4.281 4.340 0.001 0.000 0.202 18 Q C 1.872 177.777 176.000 -0.159 0.000 0.978 18 Q CA 2.143 57.833 55.803 -0.187 0.000 0.844 18 Q CB -0.348 28.308 28.738 -0.137 0.000 0.898 18 Q HN 0.450 nan 8.270 nan 0.000 0.426 19 A N -0.593 122.110 122.820 -0.195 0.000 1.908 19 A HA -0.174 4.147 4.320 0.001 0.000 0.218 19 A C 2.276 179.836 177.584 -0.041 0.000 1.181 19 A CA 1.871 53.859 52.037 -0.081 0.000 0.627 19 A CB -0.939 18.022 19.000 -0.065 0.000 0.818 19 A HN 0.279 nan 8.150 nan 0.000 0.445 20 V N -0.085 119.737 119.914 -0.153 0.000 2.307 20 V HA -0.248 3.873 4.120 0.001 0.000 0.245 20 V C 2.391 178.436 176.094 -0.082 0.000 1.045 20 V CA 2.129 64.366 62.300 -0.105 0.000 1.024 20 V CB -0.876 30.814 31.823 -0.222 0.000 0.651 20 V HN 0.622 nan 8.190 nan 0.000 0.449 21 E N 0.138 120.256 120.200 -0.136 0.000 2.086 21 E HA -0.272 4.079 4.350 0.001 0.000 0.200 21 E C 1.558 178.129 176.600 -0.048 0.000 1.012 21 E CA 1.669 58.008 56.400 -0.100 0.000 0.812 21 E CB -0.198 29.428 29.700 -0.123 0.000 0.743 21 E HN 0.594 nan 8.360 nan 0.000 0.453 22 D N 0.290 120.671 120.400 -0.032 0.000 2.336 22 D HA -0.042 4.599 4.640 0.001 0.000 0.229 22 D C -0.161 176.158 176.300 0.032 0.000 1.061 22 D CA 0.387 54.387 54.000 0.001 0.000 0.875 22 D CB -0.124 40.680 40.800 0.007 0.000 0.904 22 D HN 0.062 nan 8.370 nan 0.000 0.525 23 D N 0.639 121.064 120.400 0.042 0.000 2.699 23 D HA -0.224 4.416 4.640 0.001 0.000 0.239 23 D C -0.297 176.075 176.300 0.119 0.000 1.136 23 D CA 0.464 54.511 54.000 0.079 0.000 0.668 23 D CB -0.937 39.900 40.800 0.062 0.000 1.060 23 D HN 0.255 nan 8.370 nan 0.000 0.429 24 R N 0.328 120.918 120.500 0.151 0.000 2.734 24 R HA 0.121 4.462 4.340 0.001 0.000 0.395 24 R C 0.995 177.473 176.300 0.297 0.000 1.096 24 R CA -0.460 55.756 56.100 0.193 0.000 1.071 24 R CB -0.043 30.351 30.300 0.156 0.000 1.348 24 R HN 0.285 nan 8.270 nan 0.000 0.600 25 Y N 0.675 121.093 120.300 0.197 0.000 2.114 25 Y HA -0.204 4.347 4.550 0.001 0.000 0.282 25 Y C 2.108 178.209 175.900 0.335 0.000 1.165 25 Y CA 2.307 60.595 58.100 0.314 0.000 1.148 25 Y CB -0.200 38.413 38.460 0.255 0.000 0.972 25 Y HN 0.221 nan 8.280 nan 0.000 0.504 26 G N -0.431 108.616 108.800 0.413 0.000 2.418 26 G HA2 -0.244 3.717 3.960 0.001 0.000 0.217 26 G HA3 -0.244 3.717 3.960 0.001 0.000 0.217 26 G C 1.469 176.455 174.900 0.144 0.000 1.158 26 G CA 0.967 46.222 45.100 0.259 0.000 0.771 26 G HN 0.528 nan 8.290 nan 0.000 0.545 27 E N -0.572 119.731 120.200 0.172 0.000 2.077 27 E HA -0.111 4.240 4.350 0.001 0.000 0.193 27 E C 2.094 178.780 176.600 0.145 0.000 0.989 27 E CA 0.767 57.252 56.400 0.141 0.000 0.800 27 E CB -0.217 29.578 29.700 0.160 0.000 0.746 27 E HN 0.433 nan 8.360 nan 0.000 0.452 28 F N 1.068 121.068 119.950 0.083 0.000 2.186 28 F HA -0.144 4.384 4.527 0.001 0.000 0.299 28 F C 1.967 177.751 175.800 -0.026 0.000 1.090 28 F CA 0.768 58.822 58.000 0.090 0.000 1.307 28 F CB 0.031 39.176 39.000 0.242 0.000 1.019 28 F HN -0.006 nan 8.300 nan 0.000 0.489 29 L N 0.051 121.225 121.223 -0.081 0.000 2.079 29 L HA -0.247 4.094 4.340 0.001 0.000 0.210 29 L C 1.953 178.695 176.870 -0.213 0.000 1.081 29 L CA 1.809 56.510 54.840 -0.232 0.000 0.752 29 L CB -1.318 40.598 42.059 -0.239 0.000 0.896 29 L HN 0.150 nan 8.230 nan 0.000 0.433 30 D N -0.699 119.620 120.400 -0.136 0.000 2.117 30 D HA -0.127 4.514 4.640 0.001 0.000 0.198 30 D C 2.346 178.544 176.300 -0.171 0.000 0.982 30 D CA 0.833 54.763 54.000 -0.117 0.000 0.828 30 D CB 0.036 40.807 40.800 -0.048 0.000 0.967 30 D HN 0.122 nan 8.370 nan 0.000 0.464 31 V N 1.253 121.018 119.914 -0.247 0.000 2.287 31 V HA -0.235 3.886 4.120 0.001 0.000 0.248 31 V C 2.680 178.578 176.094 -0.327 0.000 1.053 31 V CA 1.211 63.334 62.300 -0.295 0.000 1.027 31 V CB -0.484 31.059 31.823 -0.467 0.000 0.646 31 V HN 0.194 nan 8.190 nan 0.000 0.447 32 L N -0.108 120.821 121.223 -0.491 0.000 2.046 32 L HA -0.168 4.172 4.340 0.001 0.000 0.208 32 L C 2.731 179.402 176.870 -0.332 0.000 1.077 32 L CA 1.567 56.140 54.840 -0.444 0.000 0.747 32 L CB -0.801 40.972 42.059 -0.476 0.000 0.896 32 L HN 0.365 nan 8.230 nan 0.000 0.432 33 A N -0.277 122.374 122.820 -0.281 0.000 1.877 33 A HA -0.198 4.123 4.320 0.001 0.000 0.216 33 A C 2.214 179.668 177.584 -0.216 0.000 1.186 33 A CA 1.539 53.423 52.037 -0.255 0.000 0.620 33 A CB -0.379 18.494 19.000 -0.211 0.000 0.822 33 A HN 0.352 nan 8.150 nan 0.000 0.443 34 E N 0.003 120.110 120.200 -0.155 0.000 2.077 34 E HA -0.148 4.202 4.350 0.001 0.000 0.193 34 E C 2.312 178.885 176.600 -0.045 0.000 0.989 34 E CA 1.322 57.667 56.400 -0.093 0.000 0.800 34 E CB -0.705 28.981 29.700 -0.025 0.000 0.746 34 E HN 0.583 nan 8.360 nan 0.000 0.452 35 A N 1.595 124.408 122.820 -0.012 0.000 1.969 35 A HA -0.162 4.159 4.320 0.001 0.000 0.218 35 A C 2.381 179.964 177.584 -0.002 0.000 1.169 35 A CA 1.941 54.047 52.037 0.115 0.000 0.635 35 A CB -0.589 18.468 19.000 0.094 0.000 0.810 35 A HN 0.329 nan 8.150 nan 0.000 0.445 36 S N 0.227 115.816 115.700 -0.185 0.000 2.442 36 S HA 0.024 4.495 4.470 0.001 0.000 0.236 36 S C 1.938 176.388 174.600 -0.250 0.000 1.007 36 S CA 1.189 59.249 58.200 -0.234 0.000 0.965 36 S CB -0.617 62.398 63.200 -0.307 0.000 0.773 36 S HN 0.936 nan 8.310 nan 0.000 0.504 37 A N 0.691 123.292 122.820 -0.366 0.000 2.084 37 A HA 0.084 4.404 4.320 0.001 0.000 0.221 37 A C 1.376 178.573 177.584 -0.646 0.000 1.161 37 A CA 1.152 52.838 52.037 -0.586 0.000 0.653 37 A CB -0.826 17.654 19.000 -0.866 0.000 0.802 37 A HN 0.643 nan 8.150 nan 0.000 0.457 38 F N -0.483 119.431 119.950 -0.060 0.000 2.639 38 F HA 0.286 4.814 4.527 0.001 0.000 0.302 38 F C 0.890 176.670 175.800 -0.034 0.000 1.097 38 F CA -0.373 57.607 58.000 -0.034 0.000 1.294 38 F CB 0.243 39.234 39.000 -0.015 0.000 1.027 38 F HN -0.080 nan 8.300 nan 0.000 0.550 39 R N 0.975 121.496 120.500 0.036 0.000 2.486 39 R HA 0.390 4.731 4.340 0.001 0.000 0.286 39 R C -2.507 173.794 176.300 0.002 0.000 0.999 39 R CA -2.083 54.023 56.100 0.010 0.000 0.993 39 R CB 0.200 30.471 30.300 -0.048 0.000 1.084 39 R HN -0.087 nan 8.270 nan 0.000 0.487 40 P HA 0.049 nan 4.420 nan 0.000 0.266 40 P C -0.688 176.634 177.300 0.037 0.000 1.195 40 P CA 0.185 63.305 63.100 0.034 0.000 0.768 40 P CB 0.588 32.317 31.700 0.048 0.000 0.838 41 Q N 1.180 121.001 119.800 0.035 0.000 2.458 41 Q HA 0.622 4.963 4.340 0.001 0.000 0.282 41 Q C -0.836 175.234 176.000 0.116 0.000 1.106 41 Q CA -0.860 54.956 55.803 0.022 0.000 0.814 41 Q CB 1.776 30.470 28.738 -0.075 0.000 1.425 41 Q HN 0.463 nan 8.270 nan 0.000 0.437 42 F N -1.334 118.623 119.950 0.011 0.000 2.436 42 F HA 0.799 5.327 4.527 0.002 0.000 0.340 42 F C 0.164 175.969 175.800 0.009 0.000 1.113 42 F CA -0.817 57.191 58.000 0.014 0.000 1.022 42 F CB 1.139 40.154 39.000 0.025 0.000 1.128 42 F HN 0.532 nan 8.300 nan 0.000 0.466 43 A N 2.230 125.097 122.820 0.079 0.000 2.343 43 A HA 0.429 4.750 4.320 0.001 0.000 0.223 43 A C 0.421 178.030 177.584 0.042 0.000 1.214 43 A CA 0.544 52.570 52.037 -0.018 0.000 0.900 43 A CB -0.521 18.474 19.000 -0.009 0.000 0.942 43 A HN 0.869 nan 8.150 nan 0.000 0.507 44 S N -1.816 113.982 115.700 0.163 0.000 2.549 44 S HA 0.591 5.062 4.470 0.001 0.000 0.280 44 S C -2.588 172.178 174.600 0.277 0.000 1.109 44 S CA -1.188 57.106 58.200 0.157 0.000 0.905 44 S CB 1.977 65.235 63.200 0.097 0.000 1.081 44 S HN -0.115 nan 8.310 nan 0.000 0.477 45 P HA -0.135 nan 4.420 nan 0.000 0.216 45 P C 0.887 178.243 177.300 0.093 0.000 1.153 45 P CA 1.546 64.773 63.100 0.212 0.000 0.858 45 P CB -0.037 31.752 31.700 0.149 0.000 0.789 46 E N -0.051 120.191 120.200 0.071 0.000 2.118 46 E HA -0.139 4.212 4.350 0.001 0.000 0.195 46 E C 1.992 178.590 176.600 -0.003 0.000 0.992 46 E CA 1.509 57.923 56.400 0.024 0.000 0.804 46 E CB -1.115 28.603 29.700 0.030 0.000 0.741 46 E HN 0.212 nan 8.360 nan 0.000 0.458 47 A N 0.481 123.328 122.820 0.045 0.000 2.235 47 A HA -0.006 4.315 4.320 0.001 0.000 0.208 47 A C 0.963 178.486 177.584 -0.102 0.000 1.172 47 A CA -0.114 51.948 52.037 0.042 0.000 0.786 47 A CB -0.648 18.436 19.000 0.141 0.000 0.804 47 A HN 0.405 nan 8.150 nan 0.000 0.479 48 C N 1.819 120.872 119.300 -0.412 0.000 2.590 48 C HA 0.231 4.692 4.460 0.001 0.000 0.411 48 C C 2.240 176.957 174.990 -0.454 0.000 1.420 48 C CA 0.475 58.878 59.018 -1.025 0.000 1.643 48 C CB -0.694 26.455 27.740 -0.985 0.000 2.528 48 C HN 0.684 nan 8.230 nan 0.000 0.606 49 S N 3.228 118.712 115.700 -0.360 0.000 2.527 49 S HA 0.014 4.484 4.470 0.001 0.000 0.222 49 S C 0.433 174.970 174.600 -0.105 0.000 0.985 49 S CA 0.453 58.568 58.200 -0.142 0.000 0.921 49 S CB -0.193 62.977 63.200 -0.050 0.000 0.772 49 S HN 0.943 nan 8.310 nan 0.000 0.529 50 E N 0.682 120.801 120.200 -0.135 0.000 2.244 50 E HA 0.415 4.766 4.350 0.001 0.000 0.266 50 E C -1.061 175.500 176.600 -0.066 0.000 0.914 50 E CA -1.150 55.211 56.400 -0.065 0.000 0.794 50 E CB 1.208 30.897 29.700 -0.018 0.000 1.210 50 E HN 0.089 nan 8.360 nan 0.000 0.414 51 R N 1.810 122.291 120.500 -0.032 0.000 2.267 51 R HA 0.215 4.556 4.340 0.001 0.000 0.319 51 R C 0.293 176.586 176.300 -0.012 0.000 1.067 51 R CA -0.095 55.990 56.100 -0.025 0.000 0.936 51 R CB 0.488 30.780 30.300 -0.013 0.000 1.006 51 R HN 0.527 nan 8.270 nan 0.000 0.452 52 L N 2.693 123.906 121.223 -0.017 0.000 2.791 52 L HA 0.145 4.486 4.340 0.001 0.000 0.239 52 L C -0.483 176.384 176.870 -0.006 0.000 1.203 52 L CA -0.204 54.633 54.840 -0.004 0.000 1.002 52 L CB -0.015 42.042 42.059 -0.003 0.000 1.295 52 L HN 0.499 nan 8.230 nan 0.000 0.504 53 D N 2.134 122.530 120.400 -0.007 0.000 2.502 53 D HA 0.060 4.700 4.640 0.001 0.000 0.249 53 D C -2.076 174.223 176.300 -0.003 0.000 1.188 53 D CA -0.504 53.491 54.000 -0.008 0.000 0.890 53 D CB 0.298 41.095 40.800 -0.005 0.000 1.140 53 D HN 0.027 nan 8.370 nan 0.000 0.505 54 P HA 0.044 nan 4.420 nan 0.000 0.269 54 P C -0.696 176.609 177.300 0.007 0.000 1.215 54 P CA -0.538 62.555 63.100 -0.012 0.000 0.780 54 P CB 0.619 32.290 31.700 -0.047 0.000 0.898 55 V N 0.432 120.365 119.914 0.032 0.000 2.435 55 V HA 0.451 4.572 4.120 0.001 0.000 0.290 55 V C -0.359 175.775 176.094 0.067 0.000 1.030 55 V CA -1.132 61.198 62.300 0.051 0.000 0.881 55 V CB 1.296 33.161 31.823 0.070 0.000 0.983 55 V HN 0.281 nan 8.190 nan 0.000 0.445 56 L N 5.116 126.373 121.223 0.057 0.000 2.325 56 L HA 0.426 4.767 4.340 0.001 0.000 0.284 56 L C 0.536 177.468 176.870 0.103 0.000 1.089 56 L CA 0.482 55.365 54.840 0.072 0.000 0.836 56 L CB 0.412 42.497 42.059 0.042 0.000 1.184 56 L HN 0.811 nan 8.230 nan 0.000 0.444 57 L N 4.855 126.177 121.223 0.166 0.000 2.515 57 L HA 0.502 4.842 4.340 0.001 0.000 0.223 57 L C 0.577 177.514 176.870 0.112 0.000 1.079 57 L CA 0.233 55.158 54.840 0.143 0.000 0.857 57 L CB -0.052 42.107 42.059 0.167 0.000 1.050 57 L HN 0.736 nan 8.230 nan 0.000 0.476 58 A N -0.306 122.607 122.820 0.155 0.000 2.549 58 A HA 0.735 5.056 4.320 0.001 0.000 0.297 58 A C -0.624 177.032 177.584 0.121 0.000 1.061 58 A CA -0.179 51.939 52.037 0.135 0.000 0.690 58 A CB 1.348 20.460 19.000 0.187 0.000 1.287 58 A HN 0.034 nan 8.150 nan 0.000 0.402 59 G N 0.123 108.976 108.800 0.090 0.000 2.461 59 G HA2 0.613 4.573 3.960 0.001 0.000 0.323 59 G HA3 0.613 4.573 3.960 0.001 0.000 0.323 59 G C 0.142 175.081 174.900 0.066 0.000 1.229 59 G CA 0.106 45.245 45.100 0.065 0.000 0.941 59 G HN 1.191 nan 8.290 nan 0.000 0.477 60 G N 1.183 110.013 108.800 0.051 0.000 2.557 60 G HA2 0.708 4.669 3.960 0.001 0.000 0.292 60 G HA3 0.708 4.669 3.960 0.001 0.000 0.292 60 G C -2.206 172.713 174.900 0.031 0.000 1.237 60 G CA -1.173 43.956 45.100 0.048 0.000 0.978 60 G HN 0.575 nan 8.290 nan 0.000 0.498 61 P HA 0.137 nan 4.420 nan 0.000 0.271 61 P C 0.768 178.073 177.300 0.009 0.000 1.218 61 P CA -0.089 63.021 63.100 0.017 0.000 0.780 61 P CB 0.996 32.705 31.700 0.015 0.000 0.901 62 T N -0.152 114.406 114.554 0.007 0.000 2.708 62 T HA -0.101 4.250 4.350 0.001 0.000 0.266 62 T C 0.291 174.990 174.700 -0.001 0.000 1.037 62 T CA 0.848 62.949 62.100 0.002 0.000 1.146 62 T CB -0.819 68.051 68.868 0.002 0.000 0.865 62 T HN 0.521 nan 8.240 nan 0.000 0.435 67 G N 2.326 111.103 108.800 -0.038 0.000 2.148 67 G HA2 -0.328 3.633 3.960 0.001 0.000 0.254 67 G HA3 -0.328 3.633 3.960 0.001 0.000 0.254 67 G C 0.112 174.979 174.900 -0.056 0.000 0.981 67 G CA 0.618 45.690 45.100 -0.046 0.000 0.670 67 G HN 0.136 nan 8.290 nan 0.000 0.528 68 R N 0.462 120.931 120.500 -0.052 0.000 2.491 68 R HA 0.544 4.885 4.340 0.001 0.000 0.283 68 R C 1.030 177.286 176.300 -0.073 0.000 1.072 68 R CA 0.204 56.268 56.100 -0.059 0.000 1.048 68 R CB 0.716 30.990 30.300 -0.044 0.000 0.983 68 R HN 0.549 nan 8.270 nan 0.000 0.450 69 A N 2.829 125.594 122.820 -0.091 0.000 2.531 69 A HA 0.191 4.512 4.320 0.001 0.000 0.236 69 A C 0.378 177.894 177.584 -0.113 0.000 1.062 69 A CA -0.447 51.525 52.037 -0.109 0.000 0.760 69 A CB 0.213 19.135 19.000 -0.130 0.000 0.995 69 A HN 0.595 nan 8.150 nan 0.000 0.501 70 V N 1.690 121.524 119.914 -0.132 0.000 2.612 70 V HA 0.702 4.823 4.120 0.001 0.000 0.301 70 V C -0.089 175.855 176.094 -0.250 0.000 1.046 70 V CA -0.945 61.255 62.300 -0.167 0.000 0.946 70 V CB 1.133 32.867 31.823 -0.148 0.000 1.003 70 V HN 0.696 nan 8.190 nan 0.000 0.459 71 L N 4.162 125.170 121.223 -0.359 0.000 2.292 71 L HA 0.569 4.910 4.340 0.001 0.000 0.284 71 L C -0.478 175.928 176.870 -0.773 0.000 1.065 71 L CA -0.456 54.049 54.840 -0.558 0.000 0.806 71 L CB 1.745 43.379 42.059 -0.709 0.000 1.175 71 L HN 0.576 nan 8.230 nan 0.000 0.431 72 V N 2.622 122.127 119.914 -0.683 0.000 2.376 72 V HA 0.392 4.513 4.120 0.001 0.000 0.287 72 V C 0.562 176.214 176.094 -0.736 0.000 1.015 72 V CA -0.663 61.242 62.300 -0.659 0.000 0.834 72 V CB 1.450 33.054 31.823 -0.366 0.000 1.001 72 V HN 0.856 nan 8.190 nan 0.000 0.428 73 G N 3.248 111.431 108.800 -1.030 0.000 2.358 73 G HA2 0.316 4.277 3.960 0.001 0.000 0.273 73 G HA3 0.316 4.277 3.960 0.001 0.000 0.273 73 G C -0.057 174.636 174.900 -0.345 0.000 1.215 73 G CA -0.162 44.307 45.100 -1.052 0.000 0.910 73 G HN 0.778 nan 8.290 nan 0.000 0.467 74 C N 3.054 122.306 119.300 -0.079 0.000 2.227 74 C HA 0.314 4.774 4.460 0.001 0.000 0.333 74 C C 1.179 176.341 174.990 0.286 0.000 1.145 74 C CA -0.660 58.409 59.018 0.085 0.000 1.643 74 C CB -0.983 26.775 27.740 0.029 0.000 2.185 74 C HN 0.761 nan 8.230 nan 0.000 0.497 75 T N 3.387 118.089 114.554 0.247 0.000 2.905 75 T HA 0.254 4.605 4.350 0.001 0.000 0.299 75 T C 1.002 175.647 174.700 -0.091 0.000 1.024 75 T CA 0.553 62.691 62.100 0.063 0.000 1.151 75 T CB 0.464 69.291 68.868 -0.068 0.000 0.987 75 T HN 0.911 nan 8.240 nan 0.000 0.535 76 G N 1.728 110.442 108.800 -0.144 0.000 2.588 76 G HA2 0.335 4.296 3.960 0.001 0.000 0.278 76 G HA3 0.335 4.296 3.960 0.001 0.000 0.278 76 G C 1.188 175.933 174.900 -0.258 0.000 1.307 76 G CA -0.079 44.937 45.100 -0.140 0.000 1.016 76 G HN 0.765 nan 8.290 nan 0.000 0.503 77 T N -2.788 111.684 114.554 -0.136 0.000 3.081 77 T HA 0.426 4.777 4.350 0.001 0.000 0.250 77 T C 1.231 175.953 174.700 0.037 0.000 1.100 77 T CA 0.612 62.666 62.100 -0.076 0.000 1.038 77 T CB -0.085 68.834 68.868 0.086 0.000 0.962 77 T HN 0.889 nan 8.240 nan 0.000 0.516 78 A N 1.102 123.921 122.820 -0.002 0.000 2.566 78 A HA 0.610 4.931 4.320 0.001 0.000 0.245 78 A C 1.799 179.452 177.584 0.116 0.000 1.056 78 A CA 0.238 52.321 52.037 0.077 0.000 0.757 78 A CB -0.307 18.731 19.000 0.063 0.000 0.979 78 A HN 0.651 nan 8.150 nan 0.000 0.508 79 A N 2.775 125.690 122.820 0.159 0.000 2.121 79 A HA -0.113 4.208 4.320 0.001 0.000 0.218 79 A C 1.609 179.271 177.584 0.129 0.000 1.154 79 A CA 1.486 53.632 52.037 0.182 0.000 0.679 79 A CB -0.488 18.547 19.000 0.058 0.000 0.795 79 A HN 1.031 nan 8.150 nan 0.000 0.458 80 N N 0.008 118.761 118.700 0.088 0.000 2.336 80 N HA 0.162 4.903 4.740 0.001 0.000 0.189 80 N C 0.755 176.370 175.510 0.175 0.000 1.113 80 N CA 0.769 53.876 53.050 0.094 0.000 0.858 80 N CB -0.467 38.048 38.487 0.046 0.000 0.970 80 N HN 0.232 nan 8.380 nan 0.000 0.471 81 G N -1.606 107.239 108.800 0.075 0.000 2.543 81 G HA2 0.639 4.599 3.960 0.001 0.000 0.267 81 G HA3 0.639 4.599 3.960 0.001 0.000 0.267 81 G C 0.227 175.054 174.900 -0.121 0.000 1.406 81 G CA -0.153 44.875 45.100 -0.120 0.000 1.048 81 G HN 0.592 nan 8.290 nan 0.000 0.548 82 G N -1.381 107.199 108.800 -0.368 0.000 2.217 82 G HA2 0.050 4.011 3.960 0.001 0.000 0.126 82 G HA3 0.050 4.011 3.960 0.001 0.000 0.126 82 G C -2.034 172.730 174.900 -0.227 0.000 1.293 82 G CA 0.352 45.336 45.100 -0.194 0.000 1.219 82 G HN 0.493 nan 8.290 nan 0.000 0.477 83 P HA -0.050 nan 4.420 nan 0.000 0.217 83 P C 1.400 178.726 177.300 0.044 0.000 1.148 83 P CA 2.015 65.147 63.100 0.052 0.000 0.828 83 P CB -0.302 31.471 31.700 0.121 0.000 0.783 84 H N -1.313 117.743 119.070 -0.025 0.000 2.548 84 H HA 0.114 4.670 4.556 0.001 0.000 0.268 84 H C 1.699 176.978 175.328 -0.082 0.000 0.975 84 H CA 0.618 56.646 56.048 -0.033 0.000 1.195 84 H CB -0.664 29.077 29.762 -0.034 0.000 1.397 84 H HN 0.242 nan 8.280 nan 0.000 0.572 85 E N 1.089 120.973 120.200 -0.527 0.000 2.070 85 E HA -0.197 4.153 4.350 0.001 0.000 0.197 85 E C 0.509 176.822 176.600 -0.478 0.000 1.004 85 E CA 1.473 57.504 56.400 -0.615 0.000 0.805 85 E CB -0.086 29.078 29.700 -0.894 0.000 0.744 85 E HN 0.403 nan 8.360 nan 0.000 0.451 86 F N 0.171 120.103 119.950 -0.030 0.000 2.693 86 F HA 0.210 4.737 4.527 0.001 0.000 0.303 86 F C 1.544 177.262 175.800 -0.136 0.000 1.097 86 F CA -0.097 57.869 58.000 -0.058 0.000 1.330 86 F CB 0.060 39.077 39.000 0.028 0.000 1.067 86 F HN 0.020 nan 8.300 nan 0.000 0.565 87 L N -0.216 121.038 121.223 0.052 0.000 1.989 87 L HA -0.248 4.093 4.340 0.001 0.000 0.211 87 L C 2.804 179.662 176.870 -0.021 0.000 1.071 87 L CA 1.613 56.464 54.840 0.019 0.000 0.749 87 L CB -0.484 41.600 42.059 0.042 0.000 0.890 87 L HN 0.093 nan 8.230 nan 0.000 0.431 88 R N -0.004 120.485 120.500 -0.018 0.000 2.073 88 R HA -0.212 4.129 4.340 0.001 0.000 0.234 88 R C 2.337 178.596 176.300 -0.068 0.000 1.134 88 R CA 1.530 57.606 56.100 -0.039 0.000 0.952 88 R CB -0.301 29.979 30.300 -0.034 0.000 0.850 88 R HN 0.172 nan 8.270 nan 0.000 0.433 89 L N 0.747 121.939 121.223 -0.052 0.000 2.017 89 L HA -0.170 4.171 4.340 0.001 0.000 0.208 89 L C 2.256 179.031 176.870 -0.158 0.000 1.073 89 L CA 2.415 57.212 54.840 -0.072 0.000 0.745 89 L CB -0.623 41.470 42.059 0.058 0.000 0.894 89 L HN 0.323 nan 8.230 nan 0.000 0.432 90 S N -1.906 113.662 115.700 -0.221 0.000 2.419 90 S HA -0.208 4.263 4.470 0.001 0.000 0.233 90 S C 1.995 176.548 174.600 -0.078 0.000 1.016 90 S CA 1.359 59.407 58.200 -0.254 0.000 0.974 90 S CB -1.579 61.362 63.200 -0.432 0.000 0.786 90 S HN 0.707 nan 8.310 nan 0.000 0.492 91 T N -0.246 114.250 114.554 -0.098 0.000 2.803 91 T HA -0.044 4.306 4.350 0.001 0.000 0.269 91 T C 1.850 176.484 174.700 -0.110 0.000 1.052 91 T CA 1.591 63.647 62.100 -0.073 0.000 1.136 91 T CB -0.966 67.862 68.868 -0.066 0.000 0.864 91 T HN 0.403 nan 8.240 nan 0.000 0.467 92 S N 0.729 116.290 115.700 -0.231 0.000 2.515 92 S HA 0.205 4.676 4.470 0.001 0.000 0.231 92 S C 0.954 175.295 174.600 -0.432 0.000 0.987 92 S CA 0.321 58.311 58.200 -0.349 0.000 0.936 92 S CB -0.434 62.483 63.200 -0.472 0.000 0.766 92 S HN 0.570 nan 8.310 nan 0.000 0.528 93 F N 1.162 121.091 119.950 -0.035 0.000 2.776 93 F HA 0.307 4.835 4.527 0.001 0.000 0.300 93 F C 1.091 176.900 175.800 0.015 0.000 1.116 93 F CA -0.505 57.501 58.000 0.010 0.000 1.375 93 F CB -0.287 38.747 39.000 0.056 0.000 1.109 93 F HN 0.059 nan 8.300 nan 0.000 0.585 94 Q N 1.695 121.564 119.800 0.116 0.000 2.274 94 Q HA 0.024 4.365 4.340 0.001 0.000 0.280 94 Q C 0.615 176.652 176.000 0.062 0.000 1.047 94 Q CA 0.625 56.477 55.803 0.081 0.000 0.907 94 Q CB 0.071 28.832 28.738 0.038 0.000 1.171 94 Q HN 0.267 nan 8.270 nan 0.000 0.381 95 E N 2.417 122.656 120.200 0.064 0.000 4.028 95 E HA -0.219 4.132 4.350 0.001 0.000 0.343 95 E C -0.036 176.601 176.600 0.061 0.000 0.700 95 E CA 1.386 57.816 56.400 0.049 0.000 1.288 95 E CB -1.017 28.700 29.700 0.029 0.000 1.677 95 E HN 0.829 nan 8.360 nan 0.000 0.424 96 E N -0.394 119.867 120.200 0.101 0.000 2.378 96 E HA 0.195 4.546 4.350 0.001 0.000 0.200 96 E C 0.606 177.282 176.600 0.126 0.000 0.882 96 E CA 0.402 56.875 56.400 0.122 0.000 1.061 96 E CB 0.698 30.504 29.700 0.176 0.000 1.049 96 E HN 0.031 nan 8.360 nan 0.000 0.494 97 R N 1.367 121.965 120.500 0.163 0.000 2.604 97 R HA 0.275 4.615 4.340 0.001 0.000 0.270 97 R C -1.246 175.099 176.300 0.075 0.000 1.052 97 R CA -0.691 55.460 56.100 0.085 0.000 0.902 97 R CB 1.317 31.638 30.300 0.034 0.000 1.233 97 R HN -0.030 nan 8.270 nan 0.000 0.455 98 D N 1.661 122.070 120.400 0.016 0.000 2.493 98 D HA 0.063 4.703 4.640 0.001 0.000 0.240 98 D C -0.627 175.661 176.300 -0.019 0.000 1.142 98 D CA 0.837 54.843 54.000 0.010 0.000 0.872 98 D CB 0.267 41.047 40.800 -0.032 0.000 1.173 98 D HN 0.237 nan 8.370 nan 0.000 0.467 99 F N 2.912 122.791 119.950 -0.117 0.000 2.499 99 F HA 0.377 4.905 4.527 0.001 0.000 0.333 99 F C -1.176 174.547 175.800 -0.128 0.000 1.138 99 F CA -0.859 57.027 58.000 -0.190 0.000 0.945 99 F CB 0.698 39.590 39.000 -0.180 0.000 1.181 99 F HN 0.110 nan 8.300 nan 0.000 0.435 100 L N 6.064 127.065 121.223 -0.370 0.000 2.307 100 L HA 0.735 5.075 4.340 0.001 0.000 0.284 100 L C -0.204 176.501 176.870 -0.275 0.000 1.023 100 L CA -1.014 53.711 54.840 -0.192 0.000 0.810 100 L CB 1.754 43.693 42.059 -0.201 0.000 1.231 100 L HN 0.707 nan 8.230 nan 0.000 0.423 101 A N 3.398 126.225 122.820 0.011 0.000 2.260 101 A HA 0.565 4.886 4.320 0.001 0.000 0.314 101 A C -0.611 176.997 177.584 0.040 0.000 1.257 101 A CA -0.443 51.644 52.037 0.083 0.000 0.871 101 A CB 1.391 20.602 19.000 0.353 0.000 1.166 101 A HN 0.460 nan 8.150 nan 0.000 0.522 102 V N 5.451 125.368 119.914 0.006 0.000 2.394 102 V HA 0.489 4.610 4.120 0.001 0.000 0.282 102 V C -2.345 173.771 176.094 0.036 0.000 1.031 102 V CA -2.151 60.151 62.300 0.002 0.000 0.881 102 V CB 1.575 33.374 31.823 -0.039 0.000 0.982 102 V HN 0.797 nan 8.190 nan 0.000 0.451 103 P HA 0.174 nan 4.420 nan 0.000 0.272 103 P C -0.987 176.318 177.300 0.008 0.000 1.223 103 P CA -0.345 62.764 63.100 0.014 0.000 0.784 103 P CB 0.504 32.224 31.700 0.033 0.000 0.923 104 L N 4.801 125.994 121.223 -0.050 0.000 2.265 104 L HA 0.443 4.784 4.340 0.001 0.000 0.288 104 L C -2.361 174.638 176.870 0.214 0.000 1.058 104 L CA -2.533 52.290 54.840 -0.028 0.000 0.809 104 L CB 0.334 42.187 42.059 -0.344 0.000 1.179 104 L HN 0.233 nan 8.230 nan 0.000 0.429 105 P HA 0.255 nan 4.420 nan 0.000 0.264 105 P C 0.520 178.178 177.300 0.596 0.000 1.183 105 P CA 0.746 64.104 63.100 0.431 0.000 0.763 105 P CB 0.655 32.681 31.700 0.544 0.000 0.807 106 G N 1.379 110.439 108.800 0.432 0.000 2.184 106 G HA2 -0.284 3.677 3.960 0.001 0.000 0.206 106 G HA3 -0.284 3.677 3.960 0.001 0.000 0.206 106 G C 0.433 175.383 174.900 0.083 0.000 0.995 106 G CA -0.297 44.975 45.100 0.286 0.000 0.651 106 G HN 0.518 nan 8.290 nan 0.000 0.511 107 Y N 1.031 121.407 120.300 0.126 0.000 2.444 107 Y HA 0.453 5.003 4.550 0.001 0.000 0.249 107 Y C 2.260 178.194 175.900 0.058 0.000 1.134 107 Y CA -0.040 58.105 58.100 0.075 0.000 1.261 107 Y CB 0.618 39.107 38.460 0.048 0.000 1.143 107 Y HN 0.407 nan 8.280 nan 0.000 0.523 115 T N -0.395 114.177 114.554 0.030 0.000 2.924 115 T HA 0.837 5.188 4.350 0.001 0.000 0.291 115 T C 0.598 175.320 174.700 0.036 0.000 1.045 115 T CA -0.176 61.942 62.100 0.031 0.000 1.015 115 T CB 2.069 70.950 68.868 0.021 0.000 1.103 115 T HN 1.729 nan 8.240 nan 0.000 0.496 116 A N 2.263 125.110 122.820 0.045 0.000 2.498 116 A HA 0.477 4.797 4.320 0.001 0.000 0.239 116 A C 0.578 178.216 177.584 0.090 0.000 1.068 116 A CA -0.534 51.542 52.037 0.065 0.000 0.766 116 A CB -0.511 18.542 19.000 0.088 0.000 1.003 116 A HN 0.868 nan 8.150 nan 0.000 0.497 117 L N 2.195 123.496 121.223 0.131 0.000 2.490 117 L HA 0.064 4.405 4.340 0.001 0.000 0.274 117 L C 0.162 177.235 176.870 0.338 0.000 1.201 117 L CA 0.055 55.027 54.840 0.220 0.000 0.869 117 L CB 0.006 42.246 42.059 0.302 0.000 1.123 117 L HN 0.551 nan 8.230 nan 0.000 0.484 118 L N 5.052 126.382 121.223 0.178 0.000 2.350 118 L HA 0.354 4.695 4.340 0.001 0.000 0.275 118 L C -1.931 174.843 176.870 -0.160 0.000 1.099 118 L CA -1.984 52.896 54.840 0.067 0.000 0.808 118 L CB 1.038 43.047 42.059 -0.084 0.000 1.149 118 L HN 0.370 nan 8.230 nan 0.000 0.442 119 P HA 0.002 nan 4.420 nan 0.000 0.268 119 P C 0.057 177.094 177.300 -0.438 0.000 1.204 119 P CA -0.099 62.439 63.100 -0.936 0.000 0.768 119 P CB 1.144 32.570 31.700 -0.456 0.000 0.842 120 A N 3.698 126.228 122.820 -0.484 0.000 1.933 120 A HA -0.124 4.196 4.320 0.001 0.000 0.218 120 A C 0.649 178.139 177.584 -0.157 0.000 1.175 120 A CA 1.852 53.752 52.037 -0.228 0.000 0.628 120 A CB -0.862 18.017 19.000 -0.201 0.000 0.814 120 A HN 0.733 nan 8.150 nan 0.000 0.444 121 D N -4.408 115.775 120.400 -0.362 0.000 2.626 121 D HA 0.374 5.015 4.640 0.001 0.000 0.278 121 D C 0.262 175.946 176.300 -1.027 0.000 1.211 121 D CA -0.686 52.876 54.000 -0.730 0.000 0.903 121 D CB 0.287 40.829 40.800 -0.430 0.000 1.408 121 D HN -0.105 nan 8.370 nan 0.000 0.454 122 L N 0.477 120.855 121.223 -1.409 0.000 2.046 122 L HA -0.025 4.316 4.340 0.001 0.000 0.208 122 L C 1.164 177.875 176.870 -0.264 0.000 1.077 122 L CA 2.028 56.399 54.840 -0.782 0.000 0.747 122 L CB -0.908 40.847 42.059 -0.507 0.000 0.896 122 L HN 0.464 nan 8.230 nan 0.000 0.432 123 D N -0.948 119.322 120.400 -0.216 0.000 2.158 123 D HA -0.189 4.452 4.640 0.001 0.000 0.197 123 D C 2.040 178.329 176.300 -0.017 0.000 0.995 123 D CA 1.856 55.819 54.000 -0.063 0.000 0.846 123 D CB -0.280 40.490 40.800 -0.049 0.000 0.941 123 D HN 0.397 nan 8.370 nan 0.000 0.456 124 T N 0.506 115.010 114.554 -0.082 0.000 2.708 124 T HA -0.122 4.229 4.350 0.001 0.000 0.266 124 T C 2.030 176.828 174.700 0.164 0.000 1.037 124 T CA 1.580 63.682 62.100 0.003 0.000 1.146 124 T CB -0.310 68.470 68.868 -0.147 0.000 0.865 124 T HN 0.220 nan 8.240 nan 0.000 0.435 125 A N 1.233 124.129 122.820 0.125 0.000 1.902 125 A HA 0.039 4.360 4.320 0.001 0.000 0.217 125 A C 2.328 180.057 177.584 0.241 0.000 1.181 125 A CA 1.125 53.354 52.037 0.320 0.000 0.623 125 A CB -0.837 18.401 19.000 0.397 0.000 0.818 125 A HN 0.467 nan 8.150 nan 0.000 0.443 126 L N -0.608 120.712 121.223 0.162 0.000 2.083 126 L HA -0.183 4.158 4.340 0.001 0.000 0.209 126 L C 2.048 178.979 176.870 0.101 0.000 1.083 126 L CA 1.406 56.319 54.840 0.123 0.000 0.752 126 L CB -0.662 41.462 42.059 0.107 0.000 0.899 126 L HN 0.299 nan 8.230 nan 0.000 0.433 127 D N 0.176 120.666 120.400 0.150 0.000 2.144 127 D HA -0.134 4.507 4.640 0.001 0.000 0.199 127 D C 2.226 178.596 176.300 0.117 0.000 0.984 127 D CA 1.425 55.543 54.000 0.197 0.000 0.834 127 D CB 0.014 40.946 40.800 0.218 0.000 0.955 127 D HN 0.285 nan 8.370 nan 0.000 0.465 128 A N 0.725 123.629 122.820 0.140 0.000 1.877 128 A HA -0.230 4.091 4.320 0.001 0.000 0.216 128 A C 2.120 179.726 177.584 0.037 0.000 1.186 128 A CA 1.442 53.537 52.037 0.095 0.000 0.620 128 A CB -0.598 18.482 19.000 0.133 0.000 0.822 128 A HN 0.214 nan 8.150 nan 0.000 0.443 129 Q N -0.731 119.096 119.800 0.045 0.000 2.084 129 Q HA -0.100 4.240 4.340 0.001 0.000 0.202 129 Q C 2.484 178.439 176.000 -0.076 0.000 0.978 129 Q CA 1.242 57.045 55.803 -0.001 0.000 0.844 129 Q CB -0.398 28.353 28.738 0.021 0.000 0.898 129 Q HN 0.683 nan 8.270 nan 0.000 0.426 130 A N 1.752 124.486 122.820 -0.144 0.000 1.865 130 A HA -0.247 4.074 4.320 0.001 0.000 0.217 130 A C 2.052 179.480 177.584 -0.259 0.000 1.191 130 A CA 1.510 53.354 52.037 -0.322 0.000 0.623 130 A CB -0.537 17.999 19.000 -0.775 0.000 0.826 130 A HN 0.236 nan 8.150 nan 0.000 0.444 131 R N -0.524 119.873 120.500 -0.172 0.000 2.094 131 R HA -0.179 4.162 4.340 0.001 0.000 0.239 131 R C 2.477 178.739 176.300 -0.063 0.000 1.137 131 R CA 1.510 57.566 56.100 -0.073 0.000 0.943 131 R CB -0.826 29.472 30.300 -0.003 0.000 0.850 131 R HN 0.530 nan 8.270 nan 0.000 0.433 132 A N 1.333 124.119 122.820 -0.057 0.000 1.933 132 A HA -0.125 4.196 4.320 0.001 0.000 0.218 132 A C 2.260 179.806 177.584 -0.063 0.000 1.175 132 A CA 1.210 53.218 52.037 -0.048 0.000 0.628 132 A CB -0.463 18.516 19.000 -0.036 0.000 0.814 132 A HN 0.196 nan 8.150 nan 0.000 0.444 133 I N -0.454 120.064 120.570 -0.086 0.000 2.202 133 I HA -0.234 3.937 4.170 0.001 0.000 0.242 133 I C 2.329 178.389 176.117 -0.095 0.000 1.091 133 I CA 1.028 62.269 61.300 -0.100 0.000 1.368 133 I CB -0.288 37.638 38.000 -0.122 0.000 1.058 133 I HN 0.284 nan 8.210 nan 0.000 0.410 134 L N 0.719 121.883 121.223 -0.097 0.000 2.083 134 L HA -0.197 4.144 4.340 0.001 0.000 0.209 134 L C 2.806 179.642 176.870 -0.057 0.000 1.083 134 L CA 1.416 56.209 54.840 -0.078 0.000 0.752 134 L CB -0.673 41.342 42.059 -0.074 0.000 0.899 134 L HN 0.348 nan 8.230 nan 0.000 0.433 135 R N 0.554 121.024 120.500 -0.049 0.000 2.119 135 R HA -0.012 4.329 4.340 0.001 0.000 0.222 135 R C 2.175 178.451 176.300 -0.040 0.000 1.088 135 R CA 1.086 57.164 56.100 -0.037 0.000 0.984 135 R CB -0.474 29.810 30.300 -0.028 0.000 0.884 135 R HN 0.197 nan 8.270 nan 0.000 0.447 136 A N 1.329 124.120 122.820 -0.048 0.000 1.968 136 A HA 0.131 4.451 4.320 0.001 0.000 0.217 136 A C 2.349 179.899 177.584 -0.057 0.000 1.169 136 A CA 1.257 53.264 52.037 -0.049 0.000 0.638 136 A CB -0.364 18.603 19.000 -0.055 0.000 0.812 136 A HN 0.525 nan 8.150 nan 0.000 0.446 137 A N -1.697 121.083 122.820 -0.067 0.000 1.984 137 A HA 0.427 4.747 4.320 0.001 0.000 0.214 137 A C 2.030 179.578 177.584 -0.059 0.000 1.173 137 A CA 1.492 53.485 52.037 -0.074 0.000 0.673 137 A CB -0.954 17.993 19.000 -0.090 0.000 0.830 137 A HN 1.882 nan 8.150 nan 0.000 0.453 138 G N -0.286 108.484 108.800 -0.050 0.000 2.557 138 G HA2 -0.339 3.622 3.960 0.001 0.000 0.292 138 G HA3 -0.339 3.622 3.960 0.001 0.000 0.292 138 G C 0.460 175.335 174.900 -0.042 0.000 1.162 138 G CA 0.531 45.606 45.100 -0.041 0.000 0.964 138 G HN 0.313 nan 8.290 nan 0.000 0.541 139 D N 2.088 122.464 120.400 -0.040 0.000 2.360 139 D HA 0.435 5.076 4.640 0.001 0.000 0.210 139 D C 1.510 177.781 176.300 -0.048 0.000 1.047 139 D CA 0.845 54.821 54.000 -0.040 0.000 0.854 139 D CB 0.126 40.905 40.800 -0.034 0.000 0.936 139 D HN 0.807 nan 8.370 nan 0.000 0.514 140 A N 2.309 125.097 122.820 -0.054 0.000 2.498 140 A HA 0.334 4.655 4.320 0.001 0.000 0.239 140 A C -2.168 175.372 177.584 -0.074 0.000 1.068 140 A CA -0.727 51.272 52.037 -0.064 0.000 0.766 140 A CB -0.052 18.907 19.000 -0.068 0.000 1.003 140 A HN -0.084 nan 8.150 nan 0.000 0.497 141 P HA 0.351 nan 4.420 nan 0.000 0.272 141 P C -0.832 176.405 177.300 -0.105 0.000 1.223 141 P CA -0.233 62.815 63.100 -0.088 0.000 0.784 141 P CB 0.751 32.395 31.700 -0.092 0.000 0.923 142 V N 2.860 122.709 119.914 -0.108 0.000 2.495 142 V HA 0.296 4.417 4.120 0.001 0.000 0.298 142 V C -0.165 175.856 176.094 -0.123 0.000 1.031 142 V CA -0.624 61.598 62.300 -0.129 0.000 0.871 142 V CB 2.208 33.954 31.823 -0.128 0.000 0.988 142 V HN 0.202 nan 8.190 nan 0.000 0.432 143 V N 6.504 126.331 119.914 -0.144 0.000 2.357 143 V HA 0.441 4.562 4.120 0.001 0.000 0.284 143 V C -0.039 175.961 176.094 -0.158 0.000 1.018 143 V CA -0.489 61.750 62.300 -0.102 0.000 0.841 143 V CB 1.547 33.336 31.823 -0.057 0.000 0.991 143 V HN 0.620 nan 8.190 nan 0.000 0.437 144 L N 5.727 126.877 121.223 -0.122 0.000 2.371 144 L HA 0.596 4.937 4.340 0.001 0.000 0.272 144 L C -0.367 176.412 176.870 -0.151 0.000 1.124 144 L CA -0.255 54.489 54.840 -0.160 0.000 0.816 144 L CB 1.169 43.161 42.059 -0.113 0.000 1.129 144 L HN 0.497 nan 8.230 nan 0.000 0.448 145 L N 1.785 122.889 121.223 -0.199 0.000 2.436 145 L HA 0.869 5.210 4.340 0.001 0.000 0.268 145 L C -0.570 176.269 176.870 -0.052 0.000 0.974 145 L CA -0.022 54.737 54.840 -0.136 0.000 0.826 145 L CB 1.965 43.922 42.059 -0.169 0.000 1.291 145 L HN 0.659 nan 8.230 nan 0.000 0.406 146 G N 1.630 110.461 108.800 0.052 0.000 2.690 146 G HA2 0.340 4.301 3.960 0.001 0.000 0.293 146 G HA3 0.340 4.301 3.960 0.001 0.000 0.293 146 G C -2.333 172.705 174.900 0.231 0.000 1.399 146 G CA -0.463 44.752 45.100 0.193 0.000 0.890 146 G HN 0.763 nan 8.290 nan 0.000 0.485 147 H N 0.737 119.899 119.070 0.154 0.000 2.529 147 H HA 0.571 5.128 4.556 0.001 0.000 0.348 147 H C 0.662 176.036 175.328 0.077 0.000 1.079 147 H CA 0.335 56.433 56.048 0.084 0.000 1.198 147 H CB 1.794 31.598 29.762 0.070 0.000 1.521 147 H HN 0.841 nan 8.280 nan 0.000 0.514 148 S N 2.673 118.284 115.700 -0.149 0.000 4.116 148 S HA -0.315 4.156 4.470 0.001 0.000 0.623 148 S C 1.856 176.508 174.600 0.086 0.000 1.933 148 S CA 1.584 59.761 58.200 -0.038 0.000 4.224 148 S CB -1.658 61.386 63.200 -0.260 0.000 0.208 148 S HN 1.054 nan 8.310 nan 0.000 0.527 149 G N 0.875 109.728 108.800 0.088 0.000 2.469 149 G HA2 0.005 3.966 3.960 0.001 0.000 0.220 149 G HA3 0.005 3.966 3.960 0.001 0.000 0.220 149 G C 1.601 176.557 174.900 0.093 0.000 1.136 149 G CA 1.359 46.529 45.100 0.117 0.000 0.759 149 G HN 1.423 nan 8.290 nan 0.000 0.562 150 G N 0.892 109.726 108.800 0.056 0.000 2.432 150 G HA2 0.061 4.022 3.960 0.001 0.000 0.219 150 G HA3 0.061 4.022 3.960 0.001 0.000 0.219 150 G C 1.966 176.922 174.900 0.094 0.000 1.135 150 G CA 1.453 46.599 45.100 0.077 0.000 0.767 150 G HN 0.655 nan 8.290 nan 0.000 0.550 151 A N 0.689 123.560 122.820 0.085 0.000 1.898 151 A HA 0.145 4.466 4.320 0.001 0.000 0.216 151 A C 2.409 180.011 177.584 0.030 0.000 1.181 151 A CA 1.097 53.150 52.037 0.027 0.000 0.620 151 A CB -0.355 18.646 19.000 0.001 0.000 0.819 151 A HN 0.340 nan 8.150 nan 0.000 0.442 152 L N -0.679 120.619 121.223 0.125 0.000 2.042 152 L HA -0.191 4.150 4.340 0.001 0.000 0.210 152 L C 2.539 179.536 176.870 0.212 0.000 1.076 152 L CA 1.112 56.084 54.840 0.219 0.000 0.749 152 L CB -0.691 41.519 42.059 0.253 0.000 0.893 152 L HN 0.349 nan 8.230 nan 0.000 0.432 153 L N -0.266 121.053 121.223 0.160 0.000 2.083 153 L HA -0.174 4.167 4.340 0.001 0.000 0.209 153 L C 2.897 179.830 176.870 0.104 0.000 1.083 153 L CA 1.022 55.948 54.840 0.144 0.000 0.752 153 L CB -0.641 41.478 42.059 0.101 0.000 0.899 153 L HN 0.238 nan 8.230 nan 0.000 0.433 154 A N -0.870 121.992 122.820 0.069 0.000 1.902 154 A HA -0.282 4.038 4.320 0.001 0.000 0.217 154 A C 2.311 179.912 177.584 0.028 0.000 1.181 154 A CA 1.754 53.802 52.037 0.018 0.000 0.623 154 A CB -0.891 18.095 19.000 -0.023 0.000 0.818 154 A HN 0.516 nan 8.150 nan 0.000 0.443 155 H N -0.287 118.777 119.070 -0.010 0.000 2.357 155 H HA -0.090 4.467 4.556 0.001 0.000 0.301 155 H C 1.731 177.155 175.328 0.161 0.000 1.082 155 H CA 1.727 57.808 56.048 0.055 0.000 1.342 155 H CB 0.027 29.843 29.762 0.091 0.000 1.389 155 H HN 0.403 nan 8.280 nan 0.000 0.511 156 E N 0.868 121.148 120.200 0.134 0.000 2.077 156 E HA -0.135 4.215 4.350 0.001 0.000 0.193 156 E C 2.493 179.141 176.600 0.079 0.000 0.989 156 E CA 0.434 56.905 56.400 0.118 0.000 0.800 156 E CB -0.546 29.265 29.700 0.186 0.000 0.746 156 E HN 0.357 nan 8.360 nan 0.000 0.452 157 L N 1.038 122.293 121.223 0.053 0.000 2.046 157 L HA -0.093 4.248 4.340 0.001 0.000 0.208 157 L C 2.192 179.053 176.870 -0.015 0.000 1.077 157 L CA 2.077 56.932 54.840 0.025 0.000 0.747 157 L CB -0.962 41.098 42.059 0.003 0.000 0.896 157 L HN 0.055 nan 8.230 nan 0.000 0.432 158 A N -0.953 121.834 122.820 -0.054 0.000 1.883 158 A HA -0.300 4.020 4.320 0.001 0.000 0.217 158 A C 2.330 179.877 177.584 -0.062 0.000 1.186 158 A CA 2.028 54.022 52.037 -0.072 0.000 0.624 158 A CB -1.280 17.671 19.000 -0.082 0.000 0.822 158 A HN 0.549 nan 8.150 nan 0.000 0.444 159 F N 0.382 120.197 119.950 -0.225 0.000 2.102 159 F HA -0.186 4.342 4.527 0.001 0.000 0.298 159 F C 2.353 178.131 175.800 -0.037 0.000 1.105 159 F CA 2.220 60.137 58.000 -0.138 0.000 1.239 159 F CB -0.095 38.807 39.000 -0.163 0.000 0.991 159 F HN 0.200 nan 8.300 nan 0.000 0.474 160 R N 0.704 121.233 120.500 0.048 0.000 2.092 160 R HA -0.104 4.237 4.340 0.001 0.000 0.231 160 R C 2.136 178.469 176.300 0.055 0.000 1.119 160 R CA 1.652 57.777 56.100 0.041 0.000 0.970 160 R CB -0.920 29.464 30.300 0.140 0.000 0.864 160 R HN 0.461 nan 8.270 nan 0.000 0.440 161 L N 0.139 121.370 121.223 0.013 0.000 2.012 161 L HA -0.199 4.142 4.340 0.001 0.000 0.210 161 L C 2.557 179.417 176.870 -0.016 0.000 1.073 161 L CA 2.119 56.967 54.840 0.013 0.000 0.748 161 L CB -0.495 41.520 42.059 -0.073 0.000 0.891 161 L HN 0.409 nan 8.230 nan 0.000 0.431 162 E N -0.065 120.056 120.200 -0.131 0.000 2.028 162 E HA -0.283 4.068 4.350 0.001 0.000 0.191 162 E C 2.301 178.753 176.600 -0.246 0.000 0.988 162 E CA 1.121 57.413 56.400 -0.180 0.000 0.799 162 E CB 0.086 29.658 29.700 -0.213 0.000 0.755 162 E HN 0.161 nan 8.360 nan 0.000 0.447 163 R N 0.215 120.454 120.500 -0.434 0.000 2.062 163 R HA -0.039 4.302 4.340 0.001 0.000 0.231 163 R C 1.774 177.945 176.300 -0.215 0.000 1.136 163 R CA 2.012 57.870 56.100 -0.404 0.000 0.948 163 R CB -0.392 29.539 30.300 -0.614 0.000 0.845 163 R HN 0.199 nan 8.270 nan 0.000 0.430 164 A N -1.803 120.910 122.820 -0.179 0.000 2.288 164 A HA 0.169 4.490 4.320 0.001 0.000 0.216 164 A C 0.807 178.142 177.584 -0.415 0.000 1.199 164 A CA 0.156 52.043 52.037 -0.250 0.000 0.891 164 A CB 0.021 18.871 19.000 -0.251 0.000 0.923 164 A HN 0.452 nan 8.150 nan 0.000 0.500 165 H N -1.191 117.828 119.070 -0.085 0.000 3.058 165 H HA 0.224 4.781 4.556 0.001 0.000 0.266 165 H C 1.397 176.685 175.328 -0.066 0.000 1.135 165 H CA 0.334 56.343 56.048 -0.064 0.000 1.174 165 H CB 0.557 30.285 29.762 -0.057 0.000 1.581 165 H HN 0.554 nan 8.280 nan 0.000 0.553 166 G N 1.814 110.610 108.800 -0.007 0.000 2.258 166 G HA2 -0.256 3.705 3.960 0.001 0.000 0.274 166 G HA3 -0.256 3.705 3.960 0.001 0.000 0.274 166 G C 0.363 175.252 174.900 -0.018 0.000 1.021 166 G CA 0.536 45.620 45.100 -0.028 0.000 0.798 166 G HN 0.607 nan 8.290 nan 0.000 0.507 167 A N 0.223 123.036 122.820 -0.011 0.000 3.216 167 A HA 0.721 5.042 4.320 0.001 0.000 0.321 167 A C -1.872 175.686 177.584 -0.043 0.000 1.042 167 A CA -0.812 51.211 52.037 -0.024 0.000 0.838 167 A CB 1.466 20.456 19.000 -0.015 0.000 1.136 167 A HN 0.231 nan 8.150 nan 0.000 0.483 168 P HA 0.303 nan 4.420 nan 0.000 0.268 168 P C -2.675 174.596 177.300 -0.049 0.000 1.205 168 P CA -0.645 62.424 63.100 -0.051 0.000 0.771 168 P CB 0.219 31.896 31.700 -0.040 0.000 0.858 169 P HA 0.118 nan 4.420 nan 0.000 0.273 169 P C 0.651 177.923 177.300 -0.047 0.000 1.250 169 P CA -0.213 62.854 63.100 -0.055 0.000 0.793 169 P CB 0.264 31.931 31.700 -0.053 0.000 1.011 170 A N 0.415 123.196 122.820 -0.065 0.000 2.119 170 A HA 0.400 4.721 4.320 0.001 0.000 0.216 170 A C 1.011 178.550 177.584 -0.075 0.000 1.152 170 A CA 1.553 53.539 52.037 -0.085 0.000 0.708 170 A CB -0.918 18.010 19.000 -0.119 0.000 0.805 170 A HN 0.695 nan 8.150 nan 0.000 0.460 171 G N -1.678 107.119 108.800 -0.006 0.000 2.523 171 G HA2 0.500 4.461 3.960 0.001 0.000 0.291 171 G HA3 0.500 4.461 3.960 0.001 0.000 0.291 171 G C -1.501 173.489 174.900 0.150 0.000 1.450 171 G CA -0.668 44.522 45.100 0.149 0.000 0.790 171 G HN 0.234 nan 8.290 nan 0.000 0.496 172 I N 0.145 120.822 120.570 0.179 0.000 2.533 172 I HA 0.480 4.651 4.170 0.001 0.000 0.290 172 I C -0.509 175.519 176.117 -0.148 0.000 1.056 172 I CA -1.208 60.088 61.300 -0.007 0.000 1.057 172 I CB 2.409 40.371 38.000 -0.063 0.000 1.240 172 I HN 0.205 nan 8.210 nan 0.000 0.423 173 V N 6.920 126.736 119.914 -0.162 0.000 2.347 173 V HA 0.397 4.518 4.120 0.001 0.000 0.280 173 V C -0.054 175.905 176.094 -0.226 0.000 1.021 173 V CA -0.456 61.689 62.300 -0.257 0.000 0.847 173 V CB 1.444 33.192 31.823 -0.126 0.000 0.990 173 V HN 0.463 nan 8.190 nan 0.000 0.444 174 L N 5.937 126.972 121.223 -0.314 0.000 2.277 174 L HA 0.497 4.838 4.340 0.001 0.000 0.284 174 L C -0.441 176.337 176.870 -0.154 0.000 1.028 174 L CA -0.618 54.051 54.840 -0.284 0.000 0.835 174 L CB 1.540 43.272 42.059 -0.545 0.000 1.215 174 L HN 0.361 nan 8.230 nan 0.000 0.425 175 V N 2.368 122.272 119.914 -0.016 0.000 2.334 175 V HA 0.122 4.243 4.120 0.001 0.000 0.267 175 V C 0.029 176.229 176.094 0.177 0.000 1.040 175 V CA -0.242 62.101 62.300 0.073 0.000 0.866 175 V CB 0.693 32.587 31.823 0.119 0.000 1.019 175 V HN 0.808 nan 8.190 nan 0.000 0.468 176 D N 3.723 124.188 120.400 0.107 0.000 2.737 176 D HA -0.113 4.528 4.640 0.001 0.000 0.238 176 D C -2.286 174.100 176.300 0.144 0.000 1.157 176 D CA 0.418 54.513 54.000 0.158 0.000 0.694 176 D CB -0.053 40.968 40.800 0.369 0.000 1.021 176 D HN 0.492 nan 8.370 nan 0.000 0.420 177 P HA 0.159 nan 4.420 nan 0.000 0.279 177 P C -0.773 176.508 177.300 -0.030 0.000 1.239 177 P CA -0.154 62.998 63.100 0.087 0.000 0.789 177 P CB 0.406 32.169 31.700 0.104 0.000 0.933 178 Y N 3.789 124.205 120.300 0.192 0.000 2.863 178 Y HA 0.290 4.841 4.550 0.001 0.000 0.348 178 Y C -1.846 174.158 175.900 0.173 0.000 1.028 178 Y CA -2.196 55.997 58.100 0.156 0.000 1.213 178 Y CB 1.280 39.782 38.460 0.070 0.000 1.120 178 Y HN 0.301 nan 8.280 nan 0.000 0.598 179 P HA 0.209 nan 4.420 nan 0.000 0.276 179 P C -2.736 174.678 177.300 0.190 0.000 1.244 179 P CA -2.092 61.135 63.100 0.211 0.000 0.801 179 P CB 0.857 32.583 31.700 0.042 0.000 1.006 180 P HA -0.046 nan 4.420 nan 0.000 0.261 180 P C 1.134 178.480 177.300 0.076 0.000 1.165 180 P CA 1.926 65.079 63.100 0.087 0.000 0.759 180 P CB -0.388 31.346 31.700 0.056 0.000 0.772 181 G N 2.456 111.256 108.800 -0.000 0.000 2.241 181 G HA2 -0.242 3.719 3.960 0.001 0.000 0.244 181 G HA3 -0.242 3.719 3.960 0.001 0.000 0.244 181 G C 0.584 175.231 174.900 -0.422 0.000 0.998 181 G CA -0.161 44.837 45.100 -0.170 0.000 0.621 181 G HN 0.714 nan 8.290 nan 0.000 0.519 182 H N -0.143 118.924 119.070 -0.006 0.000 2.750 182 H HA 0.250 4.806 4.556 0.001 0.000 0.252 182 H C 1.496 176.907 175.328 0.138 0.000 1.176 182 H CA 0.265 56.321 56.048 0.013 0.000 0.987 182 H CB 0.523 30.271 29.762 -0.022 0.000 1.810 182 H HN 0.552 nan 8.280 nan 0.000 0.630 183 Q N 0.343 120.240 119.800 0.163 0.000 2.319 183 Q HA 0.017 4.357 4.340 0.001 0.000 0.202 183 Q C 1.698 177.688 176.000 -0.017 0.000 0.896 183 Q CA -0.048 55.831 55.803 0.126 0.000 0.942 183 Q CB 0.921 29.717 28.738 0.097 0.000 1.083 183 Q HN 0.438 nan 8.270 nan 0.000 0.510 184 E N 1.557 121.759 120.200 0.003 0.000 2.070 184 E HA -0.205 4.146 4.350 0.001 0.000 0.197 184 E C -0.875 175.648 176.600 -0.128 0.000 1.004 184 E CA 1.400 57.795 56.400 -0.009 0.000 0.805 184 E CB -0.309 29.440 29.700 0.082 0.000 0.744 184 E HN 0.262 nan 8.360 nan 0.000 0.451 185 P HA -0.132 nan 4.420 nan 0.000 0.216 185 P C 1.397 178.061 177.300 -1.060 0.000 1.153 185 P CA 0.921 63.446 63.100 -0.959 0.000 0.848 185 P CB -0.009 30.999 31.700 -1.153 0.000 0.787 186 I N -0.420 119.643 120.570 -0.844 0.000 2.546 186 I HA -0.147 4.024 4.170 0.001 0.000 0.255 186 I C 1.936 177.874 176.117 -0.299 0.000 1.163 186 I CA 1.410 62.323 61.300 -0.644 0.000 1.457 186 I CB -0.658 36.815 38.000 -0.879 0.000 1.092 186 I HN -0.085 nan 8.210 nan 0.000 0.434 187 E N -0.679 119.390 120.200 -0.219 0.000 2.046 187 E HA -0.151 4.199 4.350 0.001 0.000 0.190 187 E C 2.301 178.869 176.600 -0.054 0.000 0.982 187 E CA 1.331 57.688 56.400 -0.073 0.000 0.800 187 E CB -0.149 29.537 29.700 -0.024 0.000 0.756 187 E HN 0.266 nan 8.360 nan 0.000 0.449 188 V N 0.650 120.491 119.914 -0.121 0.000 2.392 188 V HA -0.208 3.913 4.120 0.001 0.000 0.249 188 V C 1.188 177.321 176.094 0.066 0.000 1.059 188 V CA 1.258 63.521 62.300 -0.062 0.000 1.051 188 V CB -0.326 31.445 31.823 -0.087 0.000 0.658 188 V HN 0.438 nan 8.190 nan 0.000 0.455 189 W N 0.168 121.441 121.300 -0.045 0.000 3.391 189 W HA 0.270 4.931 4.660 0.001 0.000 0.372 189 W C 2.244 178.673 176.519 -0.151 0.000 1.171 189 W CA 0.173 57.461 57.345 -0.095 0.000 1.862 189 W CB -1.336 28.029 29.460 -0.158 0.000 1.048 189 W HN 0.470 nan 8.180 nan 0.000 0.726 190 S N -0.022 115.690 115.700 0.019 0.000 2.419 190 S HA -0.233 4.238 4.470 0.001 0.000 0.233 190 S C 1.940 176.405 174.600 -0.224 0.000 1.016 190 S CA 1.013 59.085 58.200 -0.214 0.000 0.974 190 S CB -0.291 62.858 63.200 -0.085 0.000 0.786 190 S HN 0.336 nan 8.310 nan 0.000 0.492 191 R N 1.093 121.589 120.500 -0.006 0.000 2.091 191 R HA -0.140 4.201 4.340 0.001 0.000 0.238 191 R C 2.448 178.760 176.300 0.020 0.000 1.136 191 R CA 1.873 57.989 56.100 0.027 0.000 0.959 191 R CB -0.348 29.984 30.300 0.054 0.000 0.856 191 R HN 0.444 nan 8.270 nan 0.000 0.437 192 Q N 0.274 120.100 119.800 0.044 0.000 2.124 192 Q HA -0.094 4.247 4.340 0.001 0.000 0.202 192 Q C 2.099 178.223 176.000 0.207 0.000 0.977 192 Q CA 1.445 57.306 55.803 0.096 0.000 0.850 192 Q CB -0.098 28.682 28.738 0.070 0.000 0.901 192 Q HN 0.371 nan 8.270 nan 0.000 0.429 193 L N -0.628 120.665 121.223 0.117 0.000 2.017 193 L HA -0.154 4.187 4.340 0.001 0.000 0.208 193 L C 2.303 179.284 176.870 0.184 0.000 1.073 193 L CA 1.349 56.310 54.840 0.203 0.000 0.745 193 L CB -1.013 40.946 42.059 -0.166 0.000 0.894 193 L HN 0.397 nan 8.230 nan 0.000 0.432 194 G N -0.502 108.327 108.800 0.048 0.000 2.418 194 G HA2 -0.217 3.744 3.960 0.001 0.000 0.217 194 G HA3 -0.217 3.744 3.960 0.001 0.000 0.217 194 G C 1.426 176.456 174.900 0.217 0.000 1.158 194 G CA 0.483 45.749 45.100 0.276 0.000 0.771 194 G HN 0.410 nan 8.290 nan 0.000 0.545 195 E N 0.217 120.494 120.200 0.129 0.000 2.110 195 E HA -0.054 4.297 4.350 0.001 0.000 0.193 195 E C 2.767 179.398 176.600 0.052 0.000 0.988 195 E CA 0.553 57.014 56.400 0.101 0.000 0.804 195 E CB -0.306 29.414 29.700 0.033 0.000 0.745 195 E HN 0.394 nan 8.360 nan 0.000 0.458 196 G N 1.470 110.245 108.800 -0.041 0.000 2.440 196 G HA2 -0.251 3.710 3.960 0.001 0.000 0.218 196 G HA3 -0.251 3.710 3.960 0.001 0.000 0.218 196 G C 1.591 176.361 174.900 -0.215 0.000 1.154 196 G CA 0.533 45.406 45.100 -0.378 0.000 0.767 196 G HN 0.091 nan 8.290 nan 0.000 0.552 197 L N -0.997 120.223 121.223 -0.006 0.000 2.046 197 L HA 0.017 4.358 4.340 0.001 0.000 0.208 197 L C 2.702 179.514 176.870 -0.097 0.000 1.077 197 L CA 0.875 55.712 54.840 -0.004 0.000 0.747 197 L CB -0.374 41.754 42.059 0.114 0.000 0.896 197 L HN 0.167 nan 8.230 nan 0.000 0.432 198 F N -0.379 119.590 119.950 0.032 0.000 2.163 198 F HA -0.140 4.387 4.527 0.001 0.000 0.297 198 F C 2.595 178.380 175.800 -0.025 0.000 1.094 198 F CA 1.049 59.054 58.000 0.009 0.000 1.290 198 F CB -0.544 38.440 39.000 -0.026 0.000 1.017 198 F HN -0.009 nan 8.300 nan 0.000 0.483 199 A N 0.068 122.948 122.820 0.100 0.000 1.933 199 A HA -0.090 4.231 4.320 0.001 0.000 0.218 199 A C 2.379 179.944 177.584 -0.031 0.000 1.175 199 A CA 1.706 53.747 52.037 0.006 0.000 0.628 199 A CB -1.535 17.430 19.000 -0.058 0.000 0.814 199 A HN 0.384 nan 8.150 nan 0.000 0.444 200 G N -0.551 108.212 108.800 -0.062 0.000 2.920 200 G HA2 0.142 4.102 3.960 0.001 0.000 0.208 200 G HA3 0.142 4.102 3.960 0.001 0.000 0.208 200 G C 0.355 175.243 174.900 -0.020 0.000 1.159 200 G CA -0.217 44.850 45.100 -0.055 0.000 0.784 200 G HN 0.612 nan 8.290 nan 0.000 0.535 201 E N -0.145 120.049 120.200 -0.009 0.000 2.384 201 E HA 0.221 4.572 4.350 0.001 0.000 0.266 201 E C 0.730 177.312 176.600 -0.030 0.000 1.012 201 E CA -0.189 56.207 56.400 -0.006 0.000 0.901 201 E CB 1.122 30.840 29.700 0.030 0.000 0.967 201 E HN 0.174 nan 8.360 nan 0.000 0.435 202 L N 2.157 123.342 121.223 -0.063 0.000 2.537 202 L HA 0.148 4.489 4.340 0.001 0.000 0.224 202 L C 0.736 177.580 176.870 -0.043 0.000 1.065 202 L CA 0.276 55.063 54.840 -0.088 0.000 0.860 202 L CB 0.082 42.026 42.059 -0.192 0.000 1.086 202 L HN 0.556 nan 8.230 nan 0.000 0.482 203 E N -0.732 119.457 120.200 -0.019 0.000 2.456 203 E HA 0.460 4.811 4.350 0.001 0.000 0.276 203 E C -2.800 173.821 176.600 0.036 0.000 0.981 203 E CA -2.515 53.892 56.400 0.011 0.000 0.814 203 E CB 0.938 30.645 29.700 0.012 0.000 1.382 203 E HN -0.271 nan 8.360 nan 0.000 0.459 204 P HA 0.071 nan 4.420 nan 0.000 0.271 204 P C -0.513 176.830 177.300 0.071 0.000 1.226 204 P CA 0.205 63.354 63.100 0.082 0.000 0.765 204 P CB 0.343 32.099 31.700 0.093 0.000 0.835 205 M N 2.066 121.701 119.600 0.058 0.000 2.338 205 M HA -0.012 4.469 4.480 0.001 0.000 0.360 205 M C 0.928 177.273 176.300 0.076 0.000 1.547 205 M CA 0.591 55.918 55.300 0.046 0.000 1.001 205 M CB -0.258 32.337 32.600 -0.009 0.000 2.008 205 M HN 0.409 nan 8.290 nan 0.000 0.464 206 S N 1.782 117.521 115.700 0.065 0.000 2.585 206 S HA 0.070 4.541 4.470 0.001 0.000 0.273 206 S C 0.511 175.145 174.600 0.056 0.000 1.339 206 S CA -0.717 57.522 58.200 0.066 0.000 1.028 206 S CB 0.944 64.174 63.200 0.050 0.000 0.906 206 S HN 0.650 nan 8.310 nan 0.000 0.528 207 D N 2.093 122.547 120.400 0.089 0.000 2.149 207 D HA -0.040 4.601 4.640 0.001 0.000 0.198 207 D C 2.203 178.449 176.300 -0.089 0.000 0.990 207 D CA 1.835 55.883 54.000 0.079 0.000 0.839 207 D CB -0.780 40.164 40.800 0.240 0.000 0.948 207 D HN 0.733 nan 8.370 nan 0.000 0.460 208 A N 0.691 123.476 122.820 -0.057 0.000 1.908 208 A HA -0.192 4.129 4.320 0.001 0.000 0.218 208 A C 2.149 179.621 177.584 -0.186 0.000 1.181 208 A CA 1.349 53.319 52.037 -0.111 0.000 0.627 208 A CB -0.375 18.593 19.000 -0.053 0.000 0.818 208 A HN 0.137 nan 8.150 nan 0.000 0.445 209 R N -0.818 119.597 120.500 -0.141 0.000 2.119 209 R HA 0.117 4.458 4.340 0.001 0.000 0.222 209 R C 1.969 178.151 176.300 -0.197 0.000 1.088 209 R CA 0.905 56.888 56.100 -0.195 0.000 0.984 209 R CB -0.378 29.932 30.300 0.016 0.000 0.884 209 R HN 0.488 nan 8.270 nan 0.000 0.447 210 L N 0.555 121.679 121.223 -0.166 0.000 2.056 210 L HA -0.172 4.169 4.340 0.001 0.000 0.207 210 L C 2.261 178.938 176.870 -0.323 0.000 1.078 210 L CA 1.186 55.894 54.840 -0.221 0.000 0.749 210 L CB -0.339 41.619 42.059 -0.168 0.000 0.901 210 L HN 0.179 nan 8.230 nan 0.000 0.433 211 L N -0.614 120.376 121.223 -0.389 0.000 2.046 211 L HA -0.193 4.147 4.340 0.001 0.000 0.208 211 L C 2.884 179.547 176.870 -0.344 0.000 1.077 211 L CA 1.117 55.702 54.840 -0.425 0.000 0.747 211 L CB -0.729 41.069 42.059 -0.435 0.000 0.896 211 L HN 0.241 nan 8.230 nan 0.000 0.432 212 A N -0.160 122.445 122.820 -0.358 0.000 1.883 212 A HA -0.307 4.014 4.320 0.001 0.000 0.217 212 A C 2.354 179.861 177.584 -0.128 0.000 1.186 212 A CA 2.182 53.999 52.037 -0.368 0.000 0.624 212 A CB -0.610 17.860 19.000 -0.884 0.000 0.822 212 A HN 0.441 nan 8.150 nan 0.000 0.444 213 M N -0.298 119.240 119.600 -0.102 0.000 2.108 213 M HA -0.127 4.354 4.480 0.001 0.000 0.261 213 M C 2.066 178.346 176.300 -0.034 0.000 1.066 213 M CA 2.066 57.409 55.300 0.073 0.000 1.107 213 M CB -0.482 32.137 32.600 0.033 0.000 1.356 213 M HN 0.406 nan 8.290 nan 0.000 0.406 214 G N -0.056 108.634 108.800 -0.183 0.000 2.418 214 G HA2 -0.255 3.706 3.960 0.001 0.000 0.217 214 G HA3 -0.255 3.706 3.960 0.001 0.000 0.217 214 G C 1.569 176.308 174.900 -0.268 0.000 1.158 214 G CA 1.001 45.962 45.100 -0.232 0.000 0.771 214 G HN 0.500 nan 8.290 nan 0.000 0.545 215 R N -0.898 119.384 120.500 -0.363 0.000 2.073 215 R HA -0.096 4.244 4.340 0.001 0.000 0.234 215 R C 2.349 178.104 176.300 -0.909 0.000 1.134 215 R CA 1.470 57.177 56.100 -0.654 0.000 0.952 215 R CB -0.447 29.429 30.300 -0.708 0.000 0.850 215 R HN 0.472 nan 8.270 nan 0.000 0.433 216 Y N 0.026 120.031 120.300 -0.492 0.000 2.224 216 Y HA -0.173 4.377 4.550 0.001 0.000 0.289 216 Y C 2.421 178.283 175.900 -0.064 0.000 1.146 216 Y CA 1.271 59.245 58.100 -0.211 0.000 1.182 216 Y CB -0.310 38.200 38.460 0.083 0.000 0.983 216 Y HN 0.262 nan 8.280 nan 0.000 0.524 217 A N 0.237 123.106 122.820 0.082 0.000 1.917 217 A HA -0.296 4.024 4.320 0.001 0.000 0.219 217 A C 2.153 179.764 177.584 0.045 0.000 1.182 217 A CA 2.198 54.284 52.037 0.082 0.000 0.633 217 A CB -0.668 18.358 19.000 0.042 0.000 0.819 217 A HN 0.380 nan 8.150 nan 0.000 0.448 218 R N -1.015 119.442 120.500 -0.071 0.000 2.073 218 R HA -0.091 4.250 4.340 0.001 0.000 0.234 218 R C 1.694 178.044 176.300 0.083 0.000 1.134 218 R CA 1.710 57.779 56.100 -0.052 0.000 0.952 218 R CB -0.887 29.319 30.300 -0.157 0.000 0.850 218 R HN 0.402 nan 8.270 nan 0.000 0.433 219 F N 0.726 120.671 119.950 -0.009 0.000 2.091 219 F HA -0.171 4.356 4.527 0.001 0.000 0.299 219 F C 1.980 177.815 175.800 0.058 0.000 1.103 219 F CA 1.152 59.154 58.000 0.002 0.000 1.228 219 F CB -0.926 38.070 39.000 -0.006 0.000 0.984 219 F HN 0.038 nan 8.300 nan 0.000 0.477 220 L N -0.963 120.446 121.223 0.310 0.000 2.465 220 L HA -0.015 4.325 4.340 0.001 0.000 0.224 220 L C 2.240 179.211 176.870 0.169 0.000 1.145 220 L CA 0.682 55.664 54.840 0.237 0.000 0.834 220 L CB -0.684 41.522 42.059 0.246 0.000 0.944 220 L HN 0.090 nan 8.230 nan 0.000 0.451 221 A N -0.195 122.709 122.820 0.141 0.000 2.195 221 A HA 0.298 4.619 4.320 0.001 0.000 0.210 221 A C 1.381 179.014 177.584 0.081 0.000 1.165 221 A CA 0.473 52.570 52.037 0.100 0.000 0.806 221 A CB -0.369 18.679 19.000 0.079 0.000 0.847 221 A HN 0.309 nan 8.150 nan 0.000 0.482 222 G N 0.566 109.422 108.800 0.094 0.000 2.599 222 G HA2 0.473 4.433 3.960 0.001 0.000 0.264 222 G HA3 0.473 4.433 3.960 0.001 0.000 0.264 222 G C -2.511 172.415 174.900 0.044 0.000 1.200 222 G CA -1.115 44.025 45.100 0.066 0.000 0.896 222 G HN 0.183 nan 8.290 nan 0.000 0.536 223 P HA 0.304 nan 4.420 nan 0.000 0.276 223 P C -0.602 176.694 177.300 -0.008 0.000 1.235 223 P CA -0.273 62.828 63.100 0.003 0.000 0.772 223 P CB 1.110 32.806 31.700 -0.006 0.000 0.871 224 R N 3.892 124.379 120.500 -0.022 0.000 2.732 224 R HA 0.370 4.711 4.340 0.001 0.000 0.278 224 R C -1.245 174.979 176.300 -0.127 0.000 0.976 224 R CA -1.897 54.174 56.100 -0.049 0.000 0.963 224 R CB 0.026 30.319 30.300 -0.013 0.000 1.150 224 R HN 0.372 nan 8.270 nan 0.000 0.478 225 P HA 0.106 nan 4.420 nan 0.000 0.229 225 P C 0.151 177.194 177.300 -0.429 0.000 1.160 225 P CA 0.526 63.493 63.100 -0.221 0.000 0.777 225 P CB 0.582 32.248 31.700 -0.057 0.000 0.814 226 G N -0.923 107.424 108.800 -0.756 0.000 2.315 226 G HA2 0.310 4.270 3.960 0.001 0.000 0.294 226 G HA3 0.310 4.270 3.960 0.001 0.000 0.294 226 G C -1.943 172.633 174.900 -0.541 0.000 1.300 226 G CA -0.988 43.683 45.100 -0.715 0.000 0.843 226 G HN 0.207 nan 8.290 nan 0.000 0.527 227 R N 0.192 120.673 120.500 -0.031 0.000 2.445 227 R HA 0.635 4.976 4.340 0.001 0.000 0.308 227 R C 0.330 176.962 176.300 0.555 0.000 0.961 227 R CA -0.265 56.036 56.100 0.335 0.000 0.862 227 R CB 1.537 31.962 30.300 0.209 0.000 1.144 227 R HN 0.707 nan 8.270 nan 0.000 0.447 228 S N 1.391 117.482 115.700 0.652 0.000 2.568 228 S HA -0.035 4.436 4.470 0.001 0.000 0.282 228 S C 1.180 175.961 174.600 0.302 0.000 1.338 228 S CA 0.094 58.528 58.200 0.390 0.000 1.045 228 S CB 0.808 64.115 63.200 0.178 0.000 0.873 228 S HN 0.742 nan 8.310 nan 0.000 0.516 229 S N 3.457 119.271 115.700 0.189 0.000 2.558 229 S HA 0.314 4.784 4.470 0.001 0.000 0.217 229 S C 0.723 175.400 174.600 0.130 0.000 0.975 229 S CA 0.048 58.336 58.200 0.147 0.000 0.912 229 S CB -0.393 62.865 63.200 0.097 0.000 0.776 229 S HN 0.988 nan 8.310 nan 0.000 0.526 230 A N 3.710 126.606 122.820 0.126 0.000 2.462 230 A HA 0.510 4.830 4.320 0.001 0.000 0.243 230 A C -1.989 175.688 177.584 0.155 0.000 1.076 230 A CA -1.373 50.728 52.037 0.106 0.000 0.773 230 A CB -0.312 18.735 19.000 0.078 0.000 1.010 230 A HN 0.392 nan 8.150 nan 0.000 0.493 231 P HA 0.251 nan 4.420 nan 0.000 0.271 231 P C -0.777 176.716 177.300 0.322 0.000 1.216 231 P CA 0.016 63.262 63.100 0.243 0.000 0.776 231 P CB 0.801 32.577 31.700 0.126 0.000 0.881 232 V N 4.171 124.222 119.914 0.230 0.000 2.459 232 V HA 0.245 4.366 4.120 0.001 0.000 0.295 232 V C 0.207 176.083 176.094 -0.363 0.000 1.029 232 V CA -0.778 61.474 62.300 -0.081 0.000 0.874 232 V CB 1.566 33.296 31.823 -0.156 0.000 0.985 232 V HN 0.413 nan 8.190 nan 0.000 0.438 233 L N 6.294 126.945 121.223 -0.953 0.000 2.265 233 L HA 0.611 4.951 4.340 0.001 0.000 0.289 233 L C -0.718 175.790 176.870 -0.605 0.000 1.033 233 L CA -0.204 53.966 54.840 -1.116 0.000 0.814 233 L CB 1.232 42.185 42.059 -1.844 0.000 1.203 233 L HN 0.635 nan 8.230 nan 0.000 0.423 234 L N 6.874 127.853 121.223 -0.407 0.000 2.257 234 L HA 0.561 4.902 4.340 0.001 0.000 0.290 234 L C -1.000 175.739 176.870 -0.218 0.000 1.044 234 L CA -0.019 54.651 54.840 -0.284 0.000 0.810 234 L CB 1.286 43.224 42.059 -0.202 0.000 1.193 234 L HN 0.421 nan 8.230 nan 0.000 0.425 235 V N 6.352 126.162 119.914 -0.174 0.000 2.370 235 V HA 0.563 4.684 4.120 0.001 0.000 0.283 235 V C 0.102 176.160 176.094 -0.060 0.000 1.023 235 V CA -0.593 61.643 62.300 -0.107 0.000 0.857 235 V CB 1.222 33.000 31.823 -0.076 0.000 0.985 235 V HN 0.701 nan 8.190 nan 0.000 0.443 236 R N 3.092 123.562 120.500 -0.049 0.000 2.494 236 R HA 0.752 5.093 4.340 0.001 0.000 0.305 236 R C -0.008 176.315 176.300 0.038 0.000 0.959 236 R CA -0.549 55.538 56.100 -0.021 0.000 0.864 236 R CB 2.062 32.310 30.300 -0.085 0.000 1.159 236 R HN 0.806 nan 8.270 nan 0.000 0.446 237 A N 1.520 124.419 122.820 0.133 0.000 2.483 237 A HA 0.099 4.420 4.320 0.001 0.000 0.238 237 A C 0.546 178.285 177.584 0.259 0.000 1.070 237 A CA -0.022 52.138 52.037 0.204 0.000 0.770 237 A CB 0.421 19.615 19.000 0.324 0.000 1.008 237 A HN 0.800 nan 8.150 nan 0.000 0.497 238 S N 0.415 116.256 115.700 0.235 0.000 2.511 238 S HA 0.126 4.597 4.470 0.001 0.000 0.214 238 S C 0.218 175.080 174.600 0.437 0.000 0.997 238 S CA 0.266 58.622 58.200 0.260 0.000 0.908 238 S CB 0.100 63.356 63.200 0.093 0.000 0.803 238 S HN 0.776 nan 8.310 nan 0.000 0.504 239 E N 2.020 122.413 120.200 0.321 0.000 2.210 239 E HA 0.338 4.689 4.350 0.001 0.000 0.266 239 E C -2.824 173.518 176.600 -0.430 0.000 0.883 239 E CA -2.540 53.876 56.400 0.026 0.000 0.761 239 E CB 1.770 31.452 29.700 -0.029 0.000 1.156 239 E HN 0.033 nan 8.360 nan 0.000 0.412 240 P HA -0.034 nan 4.420 nan 0.000 0.271 240 P C 0.230 176.846 177.300 -1.140 0.000 1.216 240 P CA -0.277 61.865 63.100 -1.596 0.000 0.776 240 P CB 1.022 31.855 31.700 -1.444 0.000 0.881 241 L N 2.478 122.758 121.223 -1.573 0.000 2.156 241 L HA 0.172 4.513 4.340 0.001 0.000 0.208 241 L C 1.075 177.238 176.870 -1.178 0.000 1.095 241 L CA 2.059 56.217 54.840 -1.136 0.000 0.770 241 L CB -0.863 40.669 42.059 -0.878 0.000 0.914 241 L HN 0.626 nan 8.230 nan 0.000 0.439 242 G N -2.333 105.348 108.800 -1.866 0.000 3.085 242 G HA2 0.238 4.198 3.960 0.001 0.000 0.264 242 G HA3 0.238 4.198 3.960 0.001 0.000 0.264 242 G C -1.619 173.065 174.900 -0.360 0.000 1.206 242 G CA -0.310 44.230 45.100 -0.932 0.000 0.809 242 G HN -0.037 nan 8.290 nan 0.000 0.592 243 D N -0.533 119.904 120.400 0.062 0.000 2.382 243 D HA 0.373 5.014 4.640 0.001 0.000 0.245 243 D C -0.868 175.778 176.300 0.576 0.000 1.120 243 D CA 0.083 54.219 54.000 0.227 0.000 0.890 243 D CB 0.642 41.534 40.800 0.153 0.000 1.201 243 D HN 0.332 nan 8.370 nan 0.000 0.433 244 W N 4.144 125.555 121.300 0.184 0.000 3.615 244 W HA 0.174 4.834 4.660 0.001 0.000 0.319 244 W C -1.299 175.302 176.519 0.138 0.000 1.172 244 W CA -0.587 56.880 57.345 0.203 0.000 1.240 244 W CB 1.131 30.766 29.460 0.292 0.000 1.313 244 W HN 0.352 nan 8.180 nan 0.000 0.487 245 Q N 3.448 123.096 119.800 -0.254 0.000 2.304 245 Q HA -0.038 4.303 4.340 0.001 0.000 0.260 245 Q C 1.425 177.355 176.000 -0.115 0.000 0.965 245 Q CA 0.322 56.024 55.803 -0.169 0.000 0.898 245 Q CB 1.884 30.480 28.738 -0.235 0.000 1.196 245 Q HN 0.610 nan 8.270 nan 0.000 0.402 246 E N 3.173 123.418 120.200 0.076 0.000 2.114 246 E HA -0.291 4.060 4.350 0.001 0.000 0.199 246 E C 1.031 177.686 176.600 0.093 0.000 1.008 246 E CA 1.698 58.192 56.400 0.157 0.000 0.810 246 E CB 0.240 30.017 29.700 0.127 0.000 0.739 246 E HN 0.725 nan 8.360 nan 0.000 0.456 247 E N 0.128 120.330 120.200 0.003 0.000 2.472 247 E HA -0.163 4.187 4.350 0.001 0.000 0.200 247 E C 1.537 178.105 176.600 -0.052 0.000 1.046 247 E CA 0.405 56.795 56.400 -0.016 0.000 0.871 247 E CB -0.155 29.525 29.700 -0.034 0.000 0.806 247 E HN 0.214 nan 8.360 nan 0.000 0.533 248 R N 0.909 121.324 120.500 -0.141 0.000 2.275 248 R HA 0.123 4.463 4.340 0.001 0.000 0.199 248 R C 1.125 177.503 176.300 0.131 0.000 0.989 248 R CA 0.829 56.798 56.100 -0.219 0.000 1.016 248 R CB 0.105 29.859 30.300 -0.910 0.000 0.918 248 R HN 0.356 nan 8.270 nan 0.000 0.473 249 G N 1.088 110.046 108.800 0.263 0.000 2.548 249 G HA2 -0.237 3.724 3.960 0.001 0.000 0.208 249 G HA3 -0.237 3.724 3.960 0.001 0.000 0.208 249 G C -1.196 173.989 174.900 0.474 0.000 1.308 249 G CA -0.354 44.928 45.100 0.304 0.000 0.924 249 G HN 0.222 nan 8.290 nan 0.000 0.540 250 D N 1.023 121.552 120.400 0.215 0.000 2.351 250 D HA 0.332 4.972 4.640 0.001 0.000 0.251 250 D C 1.645 177.863 176.300 -0.137 0.000 1.137 250 D CA -0.073 53.914 54.000 -0.021 0.000 0.879 250 D CB 0.191 40.911 40.800 -0.132 0.000 1.181 250 D HN 0.564 nan 8.370 nan 0.000 0.448 251 W N 3.605 124.679 121.300 -0.377 0.000 3.197 251 W HA 0.191 4.852 4.660 0.001 0.000 0.274 251 W C 0.306 176.679 176.519 -0.245 0.000 1.297 251 W CA -0.631 56.197 57.345 -0.862 0.000 1.662 251 W CB -0.300 28.388 29.460 -1.288 0.000 1.106 251 W HN 0.086 nan 8.180 nan 0.000 0.663 252 R N 1.500 121.628 120.500 -0.620 0.000 2.738 252 R HA 0.311 4.652 4.340 0.001 0.000 0.268 252 R C 0.728 176.876 176.300 -0.253 0.000 1.062 252 R CA 0.080 55.875 56.100 -0.509 0.000 1.158 252 R CB 0.532 30.390 30.300 -0.736 0.000 1.046 252 R HN -0.041 nan 8.270 nan 0.000 0.493 253 A N 1.476 124.061 122.820 -0.391 0.000 2.507 253 A HA 0.020 4.341 4.320 0.001 0.000 0.235 253 A C -0.416 176.964 177.584 -0.340 0.000 1.070 253 A CA 0.430 51.994 52.037 -0.788 0.000 0.768 253 A CB 0.122 18.819 19.000 -0.504 0.000 1.011 253 A HN 0.822 nan 8.150 nan 0.000 0.502 254 H N -0.208 118.636 119.070 -0.377 0.000 2.806 254 H HA 0.589 5.146 4.556 0.001 0.000 0.367 254 H C -1.571 173.704 175.328 -0.089 0.000 1.136 254 H CA -0.612 55.283 56.048 -0.254 0.000 1.178 254 H CB 1.049 30.582 29.762 -0.381 0.000 1.718 254 H HN 0.774 nan 8.280 nan 0.000 0.540 255 W N 4.397 125.032 121.300 -1.109 0.000 3.256 255 W HA 0.231 4.892 4.660 0.001 0.000 0.324 255 W C -1.265 174.675 176.519 -0.966 0.000 1.196 255 W CA -0.689 56.149 57.345 -0.845 0.000 1.206 255 W CB 2.245 31.444 29.460 -0.435 0.000 1.385 255 W HN 0.653 nan 8.180 nan 0.000 0.522 256 D N 4.823 124.728 120.400 -0.826 0.000 2.417 256 D HA 0.162 4.803 4.640 0.001 0.000 0.250 256 D C 0.762 176.980 176.300 -0.136 0.000 1.166 256 D CA 0.793 54.572 54.000 -0.369 0.000 0.881 256 D CB 0.759 41.377 40.800 -0.304 0.000 1.164 256 D HN 0.397 nan 8.370 nan 0.000 0.467 257 L N 1.657 122.838 121.223 -0.071 0.000 3.795 257 L HA -0.207 4.134 4.340 0.001 0.000 0.489 257 L C -1.783 175.124 176.870 0.062 0.000 1.259 257 L CA -0.416 54.425 54.840 0.001 0.000 0.765 257 L CB -1.392 40.675 42.059 0.015 0.000 1.519 257 L HN 0.329 nan 8.230 nan 0.000 0.842 258 P HA -0.001 nan 4.420 nan 0.000 0.272 258 P C 0.881 178.234 177.300 0.089 0.000 1.230 258 P CA -0.119 63.026 63.100 0.075 0.000 0.788 258 P CB 0.545 32.230 31.700 -0.024 0.000 0.949 259 H N 0.526 119.633 119.070 0.063 0.000 2.357 259 H HA -0.005 4.552 4.556 0.001 0.000 0.301 259 H C -0.293 175.106 175.328 0.118 0.000 1.082 259 H CA 1.359 57.495 56.048 0.147 0.000 1.342 259 H CB 0.330 30.287 29.762 0.325 0.000 1.389 259 H HN 0.322 nan 8.280 nan 0.000 0.511 260 T N 1.011 115.652 114.554 0.145 0.000 2.916 260 T HA 0.436 4.787 4.350 0.001 0.000 0.305 260 T C -1.140 173.490 174.700 -0.117 0.000 1.119 260 T CA -0.634 61.487 62.100 0.034 0.000 1.008 260 T CB 2.855 71.824 68.868 0.169 0.000 1.129 260 T HN -0.054 nan 8.240 nan 0.000 0.480 261 V N 1.731 121.593 119.914 -0.087 0.000 2.555 261 V HA 0.872 4.992 4.120 0.001 0.000 0.302 261 V C -0.176 175.866 176.094 -0.088 0.000 1.038 261 V CA -0.796 61.438 62.300 -0.110 0.000 0.887 261 V CB 1.542 33.313 31.823 -0.087 0.000 0.991 261 V HN 1.119 nan 8.190 nan 0.000 0.434 262 A N 3.174 125.933 122.820 -0.101 0.000 2.343 262 A HA 0.745 5.066 4.320 0.001 0.000 0.316 262 A C -0.905 176.645 177.584 -0.057 0.000 1.104 262 A CA -0.682 51.316 52.037 -0.064 0.000 0.768 262 A CB 0.895 19.860 19.000 -0.058 0.000 1.213 262 A HN 0.766 nan 8.150 nan 0.000 0.456 263 D N 1.915 122.290 120.400 -0.041 0.000 2.233 263 D HA 0.470 5.111 4.640 0.001 0.000 0.240 263 D C -0.104 176.180 176.300 -0.027 0.000 1.074 263 D CA 0.086 54.065 54.000 -0.034 0.000 0.838 263 D CB 2.060 42.840 40.800 -0.034 0.000 1.124 263 D HN 0.504 nan 8.370 nan 0.000 0.475 264 V N -0.196 119.704 119.914 -0.024 0.000 2.960 264 V HA 0.675 4.796 4.120 0.001 0.000 0.315 264 V C -2.845 173.196 176.094 -0.088 0.000 1.087 264 V CA -2.583 59.691 62.300 -0.043 0.000 0.982 264 V CB 1.882 33.691 31.823 -0.023 0.000 1.039 264 V HN 0.203 nan 8.190 nan 0.000 0.437 265 P HA 0.555 nan 4.420 nan 0.000 0.272 265 P C 0.371 177.416 177.300 -0.424 0.000 1.230 265 P CA 1.589 64.434 63.100 -0.425 0.000 0.788 265 P CB 0.546 31.749 31.700 -0.829 0.000 0.949 266 G N 0.858 109.505 108.800 -0.254 0.000 2.655 266 G HA2 0.097 4.058 3.960 0.001 0.000 0.680 266 G HA3 0.097 4.058 3.960 0.001 0.000 0.680 266 G C -1.218 173.730 174.900 0.079 0.000 1.302 266 G CA -0.234 44.889 45.100 0.038 0.000 0.872 266 G HN 0.718 nan 8.290 nan 0.000 0.540 267 D N -2.383 118.078 120.400 0.102 0.000 2.588 267 D HA 0.557 5.198 4.640 0.001 0.000 0.268 267 D C 1.265 177.652 176.300 0.145 0.000 1.176 267 D CA -0.013 54.035 54.000 0.079 0.000 1.080 267 D CB 0.109 40.883 40.800 -0.044 0.000 1.186 267 D HN 0.621 nan 8.370 nan 0.000 0.619 268 H N -1.012 118.066 119.070 0.012 0.000 2.362 268 H HA -0.191 4.365 4.556 0.001 0.000 0.294 268 H C 1.333 176.667 175.328 0.010 0.000 1.113 268 H CA 2.119 58.161 56.048 -0.010 0.000 1.253 268 H CB -0.212 29.408 29.762 -0.237 0.000 1.363 268 H HN 0.423 nan 8.280 nan 0.000 0.494 269 F N -1.272 118.780 119.950 0.170 0.000 2.220 269 F HA -0.046 4.482 4.527 0.001 0.000 0.290 269 F C 2.861 178.692 175.800 0.052 0.000 1.080 269 F CA 0.997 59.061 58.000 0.106 0.000 1.318 269 F CB -0.396 38.659 39.000 0.093 0.000 1.063 269 F HN 0.262 nan 8.300 nan 0.000 0.498 270 T N -0.886 113.819 114.554 0.253 0.000 2.995 270 T HA -0.181 4.170 4.350 0.001 0.000 0.269 270 T C 1.861 176.675 174.700 0.189 0.000 1.091 270 T CA 1.006 63.213 62.100 0.178 0.000 1.128 270 T CB -0.675 68.297 68.868 0.174 0.000 0.891 270 T HN 0.412 nan 8.240 nan 0.000 0.492 271 M N -0.141 119.556 119.600 0.161 0.000 2.144 271 M HA -0.053 4.428 4.480 0.001 0.000 0.260 271 M C 2.118 178.436 176.300 0.030 0.000 1.067 271 M CA 1.812 57.182 55.300 0.116 0.000 1.095 271 M CB -0.767 31.862 32.600 0.048 0.000 1.365 271 M HN 0.118 nan 8.290 nan 0.000 0.406 272 M N -0.305 119.253 119.600 -0.070 0.000 2.412 272 M HA 0.098 4.579 4.480 0.001 0.000 0.263 272 M C 2.336 178.613 176.300 -0.038 0.000 1.122 272 M CA 0.949 56.177 55.300 -0.120 0.000 1.179 272 M CB -0.876 31.543 32.600 -0.303 0.000 1.335 272 M HN 0.364 nan 8.290 nan 0.000 0.465 273 R N 1.065 121.571 120.500 0.010 0.000 2.103 273 R HA -0.191 4.150 4.340 0.001 0.000 0.234 273 R C 1.443 177.704 176.300 -0.064 0.000 1.132 273 R CA 2.166 58.264 56.100 -0.003 0.000 0.925 273 R CB -0.381 29.938 30.300 0.032 0.000 0.842 273 R HN 0.373 nan 8.270 nan 0.000 0.430 274 D N -1.640 118.687 120.400 -0.122 0.000 2.324 274 D HA 0.007 4.648 4.640 0.001 0.000 0.212 274 D C 0.945 176.993 176.300 -0.419 0.000 0.984 274 D CA 0.863 54.669 54.000 -0.324 0.000 0.885 274 D CB -0.015 40.481 40.800 -0.506 0.000 0.996 274 D HN 0.372 nan 8.370 nan 0.000 0.505 275 H N 0.091 119.148 119.070 -0.021 0.000 2.469 275 H HA 0.493 5.050 4.556 0.001 0.000 0.286 275 H C 1.338 176.639 175.328 -0.044 0.000 1.106 275 H CA -0.050 55.982 56.048 -0.027 0.000 1.055 275 H CB 0.559 30.314 29.762 -0.013 0.000 1.618 275 H HN 0.014 nan 8.280 nan 0.000 0.559 276 A N 2.145 124.965 122.820 0.001 0.000 1.908 276 A HA -0.089 4.231 4.320 0.001 0.000 0.218 276 A C -0.227 177.321 177.584 -0.060 0.000 1.181 276 A CA 1.028 53.047 52.037 -0.031 0.000 0.627 276 A CB -1.067 17.900 19.000 -0.054 0.000 0.818 276 A HN 0.262 nan 8.150 nan 0.000 0.445 277 P HA -0.157 nan 4.420 nan 0.000 0.217 277 P C 1.669 178.932 177.300 -0.062 0.000 1.148 277 P CA 1.888 64.932 63.100 -0.093 0.000 0.828 277 P CB -0.084 31.578 31.700 -0.063 0.000 0.783 278 A N -0.831 121.987 122.820 -0.004 0.000 1.930 278 A HA -0.133 4.188 4.320 0.001 0.000 0.217 278 A C 2.296 179.879 177.584 -0.002 0.000 1.175 278 A CA 1.607 53.648 52.037 0.007 0.000 0.627 278 A CB -1.606 17.414 19.000 0.033 0.000 0.815 278 A HN 0.022 nan 8.150 nan 0.000 0.443 279 V N -0.047 119.867 119.914 0.000 0.000 2.295 279 V HA -0.248 3.873 4.120 0.001 0.000 0.246 279 V C 3.076 179.188 176.094 0.031 0.000 1.049 279 V CA 1.949 64.258 62.300 0.016 0.000 1.024 279 V CB -1.315 30.522 31.823 0.022 0.000 0.648 279 V HN 0.603 nan 8.190 nan 0.000 0.447 280 A N -0.408 122.372 122.820 -0.066 0.000 1.908 280 A HA -0.307 4.014 4.320 0.001 0.000 0.218 280 A C 2.305 179.838 177.584 -0.085 0.000 1.181 280 A CA 2.182 54.080 52.037 -0.232 0.000 0.627 280 A CB -0.566 18.021 19.000 -0.689 0.000 0.818 280 A HN 0.650 nan 8.150 nan 0.000 0.445 281 E N -0.178 119.984 120.200 -0.064 0.000 2.077 281 E HA -0.132 4.219 4.350 0.001 0.000 0.193 281 E C 2.165 178.800 176.600 0.057 0.000 0.989 281 E CA 1.050 57.446 56.400 -0.007 0.000 0.800 281 E CB -0.275 29.417 29.700 -0.014 0.000 0.746 281 E HN 0.532 nan 8.360 nan 0.000 0.452 282 A N 0.599 123.454 122.820 0.058 0.000 1.908 282 A HA -0.156 4.165 4.320 0.001 0.000 0.218 282 A C 2.418 180.097 177.584 0.158 0.000 1.181 282 A CA 1.611 53.697 52.037 0.081 0.000 0.627 282 A CB -0.748 18.271 19.000 0.032 0.000 0.818 282 A HN 0.235 nan 8.150 nan 0.000 0.445 283 V N 0.138 120.169 119.914 0.196 0.000 2.295 283 V HA -0.260 3.861 4.120 0.001 0.000 0.246 283 V C 2.588 178.887 176.094 0.342 0.000 1.049 283 V CA 1.957 64.445 62.300 0.313 0.000 1.024 283 V CB -0.815 31.253 31.823 0.408 0.000 0.648 283 V HN 0.570 nan 8.190 nan 0.000 0.447 284 L N -0.154 121.246 121.223 0.296 0.000 2.012 284 L HA -0.198 4.143 4.340 0.001 0.000 0.210 284 L C 2.683 179.650 176.870 0.161 0.000 1.073 284 L CA 1.907 56.883 54.840 0.227 0.000 0.748 284 L CB -0.799 41.361 42.059 0.170 0.000 0.891 284 L HN 0.317 nan 8.230 nan 0.000 0.431 285 S N -0.963 114.828 115.700 0.153 0.000 2.365 285 S HA -0.272 4.199 4.470 0.001 0.000 0.225 285 S C 1.511 176.217 174.600 0.177 0.000 1.039 285 S CA 1.818 60.100 58.200 0.137 0.000 1.033 285 S CB -0.560 62.717 63.200 0.129 0.000 0.887 285 S HN 0.550 nan 8.310 nan 0.000 0.447 286 W N 2.193 123.516 121.300 0.039 0.000 2.358 286 W HA 0.005 4.666 4.660 0.001 0.000 0.303 286 W C 1.704 178.221 176.519 -0.002 0.000 1.208 286 W CA 0.864 58.225 57.345 0.027 0.000 1.274 286 W CB -0.524 28.950 29.460 0.025 0.000 1.138 286 W HN 0.197 nan 8.180 nan 0.000 0.515 287 L N 0.185 121.397 121.223 -0.017 0.000 2.083 287 L HA -0.222 4.119 4.340 0.001 0.000 0.209 287 L C 2.239 178.989 176.870 -0.201 0.000 1.083 287 L CA 1.564 56.278 54.840 -0.210 0.000 0.752 287 L CB -0.898 41.134 42.059 -0.046 0.000 0.899 287 L HN -0.120 nan 8.230 nan 0.000 0.433 288 D N 0.339 120.687 120.400 -0.087 0.000 2.084 288 D HA -0.173 4.468 4.640 0.001 0.000 0.194 288 D C 2.262 178.499 176.300 -0.105 0.000 0.990 288 D CA 1.614 55.572 54.000 -0.070 0.000 0.826 288 D CB -0.139 40.653 40.800 -0.013 0.000 0.971 288 D HN 0.288 nan 8.370 nan 0.000 0.453 289 A N 1.188 123.946 122.820 -0.103 0.000 1.908 289 A HA -0.178 4.143 4.320 0.001 0.000 0.218 289 A C 2.327 179.794 177.584 -0.196 0.000 1.181 289 A CA 1.809 53.788 52.037 -0.096 0.000 0.627 289 A CB -0.931 18.066 19.000 -0.005 0.000 0.818 289 A HN 0.468 nan 8.150 nan 0.000 0.445 290 I N -3.122 117.198 120.570 -0.418 0.000 3.059 290 I HA 0.112 4.282 4.170 0.001 0.000 0.270 290 I C 0.753 176.682 176.117 -0.313 0.000 1.238 290 I CA 0.327 61.336 61.300 -0.484 0.000 1.478 290 I CB -0.093 37.359 38.000 -0.913 0.000 1.097 290 I HN 0.223 nan 8.210 nan 0.000 0.455 291 E N 0.000 120.050 120.200 -0.250 0.000 2.725 291 E HA 0.000 4.351 4.350 0.001 0.000 0.291 291 E CA 0.000 56.301 56.400 -0.165 0.000 0.976 291 E CB 0.000 29.613 29.700 -0.145 0.000 0.812 291 E HN 0.000 nan 8.360 nan 0.000 0.440