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 1mxr_1_B DATA FIRST_RESID 1 DATA SEQUENCE AYTTFSQTKN DQLKEPMFFG QPVNVARYDQ QKYDIFEKLI EKQLSFFWRP DATA SEQUENCE EEVDVSRDRI DYQALPEHEK HIFISNLKYQ TLLDSIQGRS PNVALLPLIS DATA SEQUENCE IPELETWVET WAFSETIHSR SYTHIIRNIV NDPSVVFDDI VTNEQIQKRA DATA SEQUENCE EGISSYYDEL IEMTSYWHLL GEGTHTVNGK TVTVSLRELK KKLYLCLMSV DATA SEQUENCE NALEAIRFYV SFACSFAFAE RELMEGNAKI IRLIARDEAL HLTGTQHMLN DATA SEQUENCE LLRSGADDPE MAEIAEECKQ ECYDLFVQAA QQEKDWADYL FRDGSMIGLN DATA SEQUENCE KDILCQYVEY ITNIRMQAVG LDLPFQTRSN PIPWINTWL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.440 177.584 -0.240 0.000 1.274 1 A CA 0.000 51.950 52.037 -0.145 0.000 0.836 1 A CB 0.000 18.946 19.000 -0.090 0.000 0.831 2 Y N 1.596 121.579 120.300 -0.528 0.000 2.299 2 Y HA 0.610 5.161 4.550 0.001 0.000 0.326 2 Y C 0.301 176.049 175.900 -0.253 0.000 1.164 2 Y CA 0.954 58.715 58.100 -0.565 0.000 1.234 2 Y CB 1.323 39.312 38.460 -0.785 0.000 1.219 2 Y HN 0.798 nan 8.280 nan 0.000 0.497 3 T N 3.149 117.055 114.554 -1.080 0.000 2.912 3 T HA 0.220 4.570 4.350 0.001 0.000 0.299 3 T C 0.617 174.807 174.700 -0.850 0.000 1.052 3 T CA -0.027 61.661 62.100 -0.687 0.000 0.996 3 T CB 0.979 69.643 68.868 -0.339 0.000 1.070 3 T HN 0.799 nan 8.240 nan 0.000 0.465 4 T N 1.426 115.774 114.554 -0.343 0.000 3.085 4 T HA 0.209 4.560 4.350 0.001 0.000 0.263 4 T C 0.174 174.886 174.700 0.020 0.000 1.127 4 T CA 0.306 62.350 62.100 -0.094 0.000 1.103 4 T CB -0.342 68.571 68.868 0.076 0.000 0.921 4 T HN 0.459 nan 8.240 nan 0.000 0.510 5 F N 2.706 122.552 119.950 -0.173 0.000 3.287 5 F HA 0.373 4.900 4.527 0.001 0.000 0.379 5 F C -0.442 175.284 175.800 -0.125 0.000 1.268 5 F CA -1.293 56.635 58.000 -0.120 0.000 1.220 5 F CB 1.053 40.007 39.000 -0.077 0.000 1.687 5 F HN 0.124 nan 8.300 nan 0.000 0.648 6 S N 3.595 119.012 115.700 -0.473 0.000 2.498 6 S HA 0.127 4.598 4.470 0.001 0.000 0.281 6 S C 0.466 174.897 174.600 -0.282 0.000 1.265 6 S CA -0.500 57.514 58.200 -0.311 0.000 1.071 6 S CB 1.365 64.389 63.200 -0.294 0.000 0.894 6 S HN 0.828 nan 8.310 nan 0.000 0.491 7 Q N 1.601 121.360 119.800 -0.069 0.000 2.322 7 Q HA 0.083 4.424 4.340 0.001 0.000 0.203 7 Q C -0.274 175.718 176.000 -0.013 0.000 0.923 7 Q CA 0.134 55.954 55.803 0.027 0.000 0.949 7 Q CB 0.242 29.039 28.738 0.099 0.000 1.039 7 Q HN 0.690 nan 8.270 nan 0.000 0.496 8 T N 1.361 115.875 114.554 -0.065 0.000 2.771 8 T HA 0.128 4.478 4.350 0.001 0.000 0.291 8 T C -0.194 174.470 174.700 -0.061 0.000 0.954 8 T CA -0.392 61.679 62.100 -0.049 0.000 1.045 8 T CB 1.032 69.869 68.868 -0.052 0.000 0.917 8 T HN 0.084 nan 8.240 nan 0.000 0.484 9 K N 4.671 125.050 120.400 -0.034 0.000 2.412 9 K HA 0.088 4.409 4.320 0.001 0.000 0.284 9 K C 0.048 176.624 176.600 -0.040 0.000 1.046 9 K CA -0.306 55.961 56.287 -0.034 0.000 0.999 9 K CB 0.191 32.683 32.500 -0.014 0.000 0.941 9 K HN 0.740 nan 8.250 nan 0.000 0.474 10 N N 2.439 121.107 118.700 -0.053 0.000 2.357 10 N HA 0.090 4.830 4.740 0.001 0.000 0.284 10 N C -1.649 173.834 175.510 -0.045 0.000 1.236 10 N CA -0.840 52.182 53.050 -0.046 0.000 0.774 10 N CB 1.623 40.078 38.487 -0.052 0.000 1.534 10 N HN 0.429 nan 8.380 nan 0.000 0.478 11 D N 0.567 120.946 120.400 -0.035 0.000 2.393 11 D HA 0.128 4.768 4.640 0.001 0.000 0.232 11 D C 0.548 176.822 176.300 -0.044 0.000 1.192 11 D CA 0.023 54.001 54.000 -0.036 0.000 0.882 11 D CB 0.717 41.500 40.800 -0.027 0.000 1.038 11 D HN 0.447 nan 8.370 nan 0.000 0.499 12 Q N 2.537 122.303 119.800 -0.056 0.000 2.364 12 Q HA -0.041 4.300 4.340 0.001 0.000 0.207 12 Q C 1.628 177.587 176.000 -0.068 0.000 0.970 12 Q CA 0.687 56.452 55.803 -0.064 0.000 0.888 12 Q CB 0.376 29.066 28.738 -0.079 0.000 0.951 12 Q HN 0.620 nan 8.270 nan 0.000 0.469 13 L N -0.014 121.168 121.223 -0.069 0.000 2.478 13 L HA -0.081 4.260 4.340 0.001 0.000 0.223 13 L C 1.596 178.410 176.870 -0.093 0.000 1.140 13 L CA 0.892 55.677 54.840 -0.092 0.000 0.842 13 L CB 0.032 42.044 42.059 -0.079 0.000 0.953 13 L HN 0.082 nan 8.230 nan 0.000 0.452 14 K N -0.971 119.395 120.400 -0.056 0.000 2.358 14 K HA 0.123 4.444 4.320 0.001 0.000 0.200 14 K C 0.191 176.788 176.600 -0.005 0.000 1.030 14 K CA -0.200 56.068 56.287 -0.031 0.000 1.097 14 K CB 0.677 33.168 32.500 -0.016 0.000 0.862 14 K HN 0.092 nan 8.250 nan 0.000 0.534 15 E N 2.128 122.323 120.200 -0.008 0.000 2.373 15 E HA 0.141 4.492 4.350 0.001 0.000 0.263 15 E C -2.314 174.317 176.600 0.052 0.000 1.073 15 E CA -1.985 54.430 56.400 0.025 0.000 0.894 15 E CB 0.502 30.207 29.700 0.009 0.000 1.008 15 E HN 0.016 nan 8.360 nan 0.000 0.420 16 P HA 0.127 nan 4.420 nan 0.000 0.276 16 P C 0.667 178.028 177.300 0.101 0.000 1.261 16 P CA -0.184 63.009 63.100 0.155 0.000 0.800 16 P CB 0.775 32.601 31.700 0.210 0.000 1.066 17 M N -0.581 119.081 119.600 0.104 0.000 2.108 17 M HA -0.077 4.403 4.480 0.001 0.000 0.261 17 M C 0.194 176.185 176.300 -0.515 0.000 1.066 17 M CA 2.148 57.323 55.300 -0.209 0.000 1.107 17 M CB -0.333 32.085 32.600 -0.303 0.000 1.356 17 M HN 0.259 nan 8.290 nan 0.000 0.406 18 F N -2.246 117.722 119.950 0.030 0.000 2.588 18 F HA 0.354 4.882 4.527 0.001 0.000 0.314 18 F C -0.009 175.770 175.800 -0.036 0.000 1.069 18 F CA -1.120 56.764 58.000 -0.193 0.000 0.931 18 F CB 1.091 39.811 39.000 -0.468 0.000 1.260 18 F HN 0.016 nan 8.300 nan 0.000 0.465 19 F N -0.973 119.185 119.950 0.347 0.000 2.871 19 F HA -0.193 4.335 4.527 0.001 0.000 0.326 19 F C 1.110 177.104 175.800 0.323 0.000 0.675 19 F CA 0.404 58.591 58.000 0.312 0.000 1.188 19 F CB -1.863 37.204 39.000 0.112 0.000 1.567 19 F HN 0.613 nan 8.300 nan 0.000 0.325 20 G N -0.570 108.434 108.800 0.340 0.000 2.531 20 G HA2 0.379 4.340 3.960 0.001 0.000 0.253 20 G HA3 0.379 4.340 3.960 0.001 0.000 0.253 20 G C -0.282 174.738 174.900 0.200 0.000 1.439 20 G CA -0.183 45.062 45.100 0.242 0.000 1.056 20 G HN 0.310 nan 8.290 nan 0.000 0.555 21 Q N 0.305 120.167 119.800 0.104 0.000 2.311 21 Q HA 0.201 4.541 4.340 0.001 0.000 0.272 21 Q C -2.212 173.792 176.000 0.007 0.000 1.012 21 Q CA -1.215 54.611 55.803 0.039 0.000 0.891 21 Q CB 0.698 29.426 28.738 -0.016 0.000 1.201 21 Q HN 0.066 nan 8.270 nan 0.000 0.391 22 P HA -0.085 nan 4.420 nan 0.000 0.267 22 P C -1.096 176.123 177.300 -0.136 0.000 1.200 22 P CA -0.081 62.977 63.100 -0.069 0.000 0.772 22 P CB 0.527 32.077 31.700 -0.250 0.000 0.855 23 V N 3.574 123.429 119.914 -0.100 0.000 2.529 23 V HA -0.039 4.081 4.120 0.001 0.000 0.292 23 V C 1.355 177.296 176.094 -0.255 0.000 1.028 23 V CA 0.496 62.710 62.300 -0.142 0.000 1.074 23 V CB 0.136 31.912 31.823 -0.079 0.000 0.958 23 V HN 0.685 nan 8.190 nan 0.000 0.481 24 N N 4.697 123.161 118.700 -0.393 0.000 2.429 24 N HA 0.034 4.775 4.740 0.001 0.000 0.220 24 N C 0.252 175.555 175.510 -0.345 0.000 1.024 24 N CA 0.081 52.641 53.050 -0.817 0.000 1.105 24 N CB -0.413 37.282 38.487 -1.320 0.000 1.376 24 N HN 0.355 nan 8.380 nan 0.000 0.565 25 V N 1.069 120.884 119.914 -0.166 0.000 2.555 25 V HA 0.491 4.611 4.120 0.001 0.000 0.286 25 V C 0.230 176.294 176.094 -0.050 0.000 1.044 25 V CA -0.810 61.520 62.300 0.051 0.000 1.026 25 V CB 0.346 32.200 31.823 0.052 0.000 0.981 25 V HN 0.608 nan 8.190 nan 0.000 0.480 26 A N 7.390 130.197 122.820 -0.023 0.000 2.343 26 A HA 0.639 4.959 4.320 0.001 0.000 0.305 26 A C 0.371 177.767 177.584 -0.313 0.000 1.308 26 A CA -0.531 51.408 52.037 -0.163 0.000 0.949 26 A CB -0.059 18.957 19.000 0.028 0.000 1.148 26 A HN 0.945 nan 8.150 nan 0.000 0.545 27 R N 1.421 121.585 120.500 -0.560 0.000 2.744 27 R HA 0.667 5.008 4.340 0.001 0.000 0.279 27 R C -1.594 174.255 176.300 -0.751 0.000 0.977 27 R CA -0.727 55.106 56.100 -0.445 0.000 0.906 27 R CB 0.944 31.138 30.300 -0.177 0.000 1.197 27 R HN 0.440 nan 8.270 nan 0.000 0.463 28 Y N 0.373 120.688 120.300 0.025 0.000 2.738 28 Y HA 0.135 4.686 4.550 0.001 0.000 0.249 28 Y C 0.470 176.381 175.900 0.018 0.000 1.153 28 Y CA -0.588 57.529 58.100 0.028 0.000 1.165 28 Y CB 0.736 39.215 38.460 0.032 0.000 1.235 28 Y HN 0.770 nan 8.280 nan 0.000 0.559 29 D N 0.071 120.521 120.400 0.083 0.000 2.348 29 D HA -0.024 4.617 4.640 0.001 0.000 0.211 29 D C 0.304 176.621 176.300 0.029 0.000 0.998 29 D CA 0.414 54.447 54.000 0.056 0.000 0.873 29 D CB 0.372 41.192 40.800 0.034 0.000 0.925 29 D HN 0.560 nan 8.370 nan 0.000 0.524 30 Q N -0.930 118.878 119.800 0.013 0.000 2.482 30 Q HA 0.603 4.944 4.340 0.001 0.000 0.286 30 Q C -1.700 174.297 176.000 -0.005 0.000 1.007 30 Q CA -1.023 54.779 55.803 -0.002 0.000 0.801 30 Q CB 1.485 30.211 28.738 -0.020 0.000 1.455 30 Q HN -0.194 nan 8.270 nan 0.000 0.398 31 Q N 0.096 119.890 119.800 -0.009 0.000 2.377 31 Q HA 0.313 4.654 4.340 0.001 0.000 0.279 31 Q C -0.508 175.453 176.000 -0.065 0.000 1.049 31 Q CA -0.835 54.965 55.803 -0.005 0.000 0.825 31 Q CB 2.434 31.203 28.738 0.051 0.000 1.401 31 Q HN 0.708 nan 8.270 nan 0.000 0.404 32 K N 0.492 120.815 120.400 -0.128 0.000 2.062 32 K HA 0.030 4.351 4.320 0.001 0.000 0.205 32 K C -0.501 175.820 176.600 -0.464 0.000 1.051 32 K CA 1.253 57.327 56.287 -0.354 0.000 0.941 32 K CB 0.368 32.569 32.500 -0.498 0.000 0.719 32 K HN 0.571 nan 8.250 nan 0.000 0.440 33 Y N 1.548 121.897 120.300 0.082 0.000 2.426 33 Y HA 0.111 4.661 4.550 0.001 0.000 0.325 33 Y C -0.084 175.779 175.900 -0.061 0.000 0.989 33 Y CA -1.761 56.350 58.100 0.019 0.000 1.284 33 Y CB 1.384 39.892 38.460 0.080 0.000 1.104 33 Y HN 0.180 nan 8.280 nan 0.000 0.481 34 D N 0.608 121.029 120.400 0.035 0.000 2.350 34 D HA -0.180 4.460 4.640 0.001 0.000 0.216 34 D C 1.780 177.978 176.300 -0.171 0.000 0.968 34 D CA 0.769 54.747 54.000 -0.036 0.000 0.894 34 D CB 0.074 40.853 40.800 -0.034 0.000 0.909 34 D HN 0.506 nan 8.370 nan 0.000 0.520 35 I N -0.195 120.160 120.570 -0.359 0.000 2.264 35 I HA -0.213 3.957 4.170 0.001 0.000 0.248 35 I C 1.532 177.247 176.117 -0.670 0.000 1.111 35 I CA 1.105 62.022 61.300 -0.639 0.000 1.382 35 I CB -0.366 37.000 38.000 -1.056 0.000 1.060 35 I HN -0.155 nan 8.210 nan 0.000 0.418 36 F N 0.590 120.423 119.950 -0.195 0.000 2.234 36 F HA -0.089 4.438 4.527 0.001 0.000 0.299 36 F C 2.488 178.218 175.800 -0.117 0.000 1.087 36 F CA 1.338 59.209 58.000 -0.216 0.000 1.340 36 F CB -1.073 37.925 39.000 -0.004 0.000 1.031 36 F HN 0.162 nan 8.300 nan 0.000 0.500 37 E N 1.059 121.310 120.200 0.085 0.000 2.072 37 E HA -0.153 4.198 4.350 0.001 0.000 0.191 37 E C 1.914 178.498 176.600 -0.027 0.000 0.985 37 E CA 1.470 57.923 56.400 0.087 0.000 0.801 37 E CB -0.221 29.536 29.700 0.095 0.000 0.750 37 E HN 0.257 nan 8.360 nan 0.000 0.452 38 K N -0.042 120.283 120.400 -0.124 0.000 2.097 38 K HA -0.093 4.227 4.320 0.001 0.000 0.206 38 K C 2.241 178.706 176.600 -0.225 0.000 1.049 38 K CA 1.427 57.614 56.287 -0.168 0.000 0.933 38 K CB -0.213 32.162 32.500 -0.209 0.000 0.717 38 K HN 0.198 nan 8.250 nan 0.000 0.442 39 L N 0.668 121.669 121.223 -0.371 0.000 2.056 39 L HA -0.157 4.184 4.340 0.001 0.000 0.207 39 L C 2.311 179.041 176.870 -0.234 0.000 1.078 39 L CA 0.959 55.456 54.840 -0.572 0.000 0.749 39 L CB -0.366 40.876 42.059 -1.362 0.000 0.901 39 L HN 0.150 nan 8.230 nan 0.000 0.433 40 I N -0.117 120.474 120.570 0.034 0.000 2.163 40 I HA -0.313 3.858 4.170 0.001 0.000 0.243 40 I C 2.471 178.671 176.117 0.139 0.000 1.085 40 I CA 1.507 62.996 61.300 0.316 0.000 1.347 40 I CB -0.290 37.873 38.000 0.271 0.000 1.044 40 I HN 0.270 nan 8.210 nan 0.000 0.408 41 E N 0.486 120.698 120.200 0.021 0.000 2.051 41 E HA -0.288 4.063 4.350 0.001 0.000 0.192 41 E C 2.103 178.658 176.600 -0.075 0.000 0.991 41 E CA 1.242 57.627 56.400 -0.025 0.000 0.799 41 E CB -0.061 29.609 29.700 -0.050 0.000 0.748 41 E HN 0.190 nan 8.360 nan 0.000 0.449 42 K N 1.026 121.334 120.400 -0.153 0.000 2.057 42 K HA -0.204 4.117 4.320 0.001 0.000 0.206 42 K C 2.109 178.481 176.600 -0.380 0.000 1.050 42 K CA 1.363 57.433 56.287 -0.362 0.000 0.935 42 K CB -0.099 32.157 32.500 -0.408 0.000 0.715 42 K HN -0.084 nan 8.250 nan 0.000 0.439 43 Q N 0.338 120.133 119.800 -0.009 0.000 2.084 43 Q HA -0.025 4.316 4.340 0.001 0.000 0.202 43 Q C 1.823 177.992 176.000 0.282 0.000 0.978 43 Q CA 1.596 57.555 55.803 0.260 0.000 0.844 43 Q CB -0.192 28.892 28.738 0.576 0.000 0.898 43 Q HN 0.407 nan 8.270 nan 0.000 0.426 44 L N 0.183 121.525 121.223 0.198 0.000 2.083 44 L HA -0.149 4.192 4.340 0.001 0.000 0.209 44 L C 2.462 179.455 176.870 0.205 0.000 1.083 44 L CA 1.383 56.337 54.840 0.190 0.000 0.752 44 L CB -0.762 41.344 42.059 0.079 0.000 0.899 44 L HN 0.351 nan 8.230 nan 0.000 0.433 45 S N -0.534 115.223 115.700 0.095 0.000 2.447 45 S HA -0.107 4.364 4.470 0.001 0.000 0.233 45 S C 1.521 176.332 174.600 0.351 0.000 1.006 45 S CA 0.716 58.991 58.200 0.125 0.000 0.957 45 S CB -0.388 62.798 63.200 -0.022 0.000 0.773 45 S HN 0.280 nan 8.310 nan 0.000 0.507 46 F N 1.194 121.300 119.950 0.260 0.000 2.732 46 F HA 0.456 4.984 4.527 0.001 0.000 0.303 46 F C 0.511 176.561 175.800 0.417 0.000 1.110 46 F CA -2.600 55.574 58.000 0.291 0.000 1.355 46 F CB -1.270 37.900 39.000 0.282 0.000 1.081 46 F HN 0.177 nan 8.300 nan 0.000 0.565 47 F N 3.721 123.923 119.950 0.420 0.000 2.604 47 F HA 0.074 4.601 4.527 0.001 0.000 0.393 47 F C 0.193 176.206 175.800 0.355 0.000 1.043 47 F CA -0.411 57.776 58.000 0.312 0.000 1.227 47 F CB 0.191 39.319 39.000 0.213 0.000 1.016 47 F HN 0.130 nan 8.300 nan 0.000 0.556 48 W N 6.273 127.157 121.300 -0.693 0.000 3.062 48 W HA 0.640 5.301 4.660 0.001 0.000 0.336 48 W C -1.678 174.421 176.519 -0.699 0.000 1.224 48 W CA -1.313 55.714 57.345 -0.530 0.000 1.159 48 W CB 1.011 30.334 29.460 -0.227 0.000 1.454 48 W HN 0.400 nan 8.180 nan 0.000 0.569 49 R N 1.581 121.968 120.500 -0.189 0.000 2.439 49 R HA 0.266 4.607 4.340 0.001 0.000 0.310 49 R C -1.884 174.416 176.300 0.001 0.000 0.955 49 R CA -1.658 54.291 56.100 -0.252 0.000 0.853 49 R CB 2.647 32.853 30.300 -0.157 0.000 1.171 49 R HN 0.034 nan 8.270 nan 0.000 0.449 50 P HA -0.259 nan 4.420 nan 0.000 0.216 50 P C 0.930 178.065 177.300 -0.275 0.000 1.153 50 P CA 1.277 64.402 63.100 0.042 0.000 0.858 50 P CB 0.305 31.960 31.700 -0.075 0.000 0.789 51 E N 0.956 120.904 120.200 -0.419 0.000 2.409 51 E HA -0.210 4.141 4.350 0.001 0.000 0.198 51 E C 1.433 177.944 176.600 -0.149 0.000 1.024 51 E CA 1.106 57.198 56.400 -0.513 0.000 0.861 51 E CB -1.109 28.421 29.700 -0.282 0.000 0.788 51 E HN 0.555 nan 8.360 nan 0.000 0.521 52 E N 0.765 120.936 120.200 -0.048 0.000 2.502 52 E HA 0.093 4.444 4.350 0.001 0.000 0.194 52 E C -0.015 176.625 176.600 0.067 0.000 1.062 52 E CA 0.017 56.435 56.400 0.029 0.000 0.867 52 E CB 0.311 30.039 29.700 0.046 0.000 0.888 52 E HN -0.038 nan 8.360 nan 0.000 0.510 53 V N 2.249 122.224 119.914 0.102 0.000 2.394 53 V HA 0.092 4.212 4.120 0.001 0.000 0.282 53 V C -0.410 175.804 176.094 0.200 0.000 1.031 53 V CA -0.958 61.425 62.300 0.138 0.000 0.881 53 V CB 1.366 33.277 31.823 0.147 0.000 0.982 53 V HN 0.146 nan 8.190 nan 0.000 0.451 54 D N 4.089 124.561 120.400 0.120 0.000 2.339 54 D HA 0.200 4.840 4.640 0.001 0.000 0.256 54 D C 0.546 176.885 176.300 0.064 0.000 1.214 54 D CA -0.027 54.030 54.000 0.095 0.000 0.877 54 D CB 1.429 42.264 40.800 0.059 0.000 1.111 54 D HN 0.403 nan 8.370 nan 0.000 0.478 55 V N 1.410 121.341 119.914 0.028 0.000 3.159 55 V HA 0.142 4.262 4.120 0.001 0.000 0.333 55 V C 1.524 177.580 176.094 -0.062 0.000 1.424 55 V CA 0.338 62.612 62.300 -0.044 0.000 1.125 55 V CB -0.443 31.288 31.823 -0.154 0.000 1.075 55 V HN 0.477 nan 8.190 nan 0.000 0.482 56 S N 0.547 116.231 115.700 -0.027 0.000 2.440 56 S HA -0.151 4.320 4.470 0.001 0.000 0.238 56 S C 1.849 176.431 174.600 -0.029 0.000 1.010 56 S CA 1.587 59.773 58.200 -0.025 0.000 0.972 56 S CB -0.489 62.710 63.200 -0.002 0.000 0.774 56 S HN 0.674 nan 8.310 nan 0.000 0.501 57 R N 0.195 120.677 120.500 -0.030 0.000 2.362 57 R HA 0.174 4.515 4.340 0.001 0.000 0.227 57 R C 0.486 176.754 176.300 -0.053 0.000 0.905 57 R CA 0.298 56.379 56.100 -0.032 0.000 1.067 57 R CB 0.045 30.333 30.300 -0.020 0.000 1.078 57 R HN 0.299 nan 8.270 nan 0.000 0.516 58 D N 0.358 120.712 120.400 -0.076 0.000 2.178 58 D HA -0.134 4.507 4.640 0.001 0.000 0.202 58 D C 1.767 178.000 176.300 -0.113 0.000 0.974 58 D CA 0.835 54.761 54.000 -0.123 0.000 0.841 58 D CB 0.095 40.803 40.800 -0.153 0.000 0.953 58 D HN 0.123 nan 8.370 nan 0.000 0.478 59 R N 0.724 121.176 120.500 -0.079 0.000 2.073 59 R HA -0.111 4.230 4.340 0.001 0.000 0.234 59 R C 2.345 178.647 176.300 0.003 0.000 1.134 59 R CA 1.358 57.435 56.100 -0.037 0.000 0.952 59 R CB -0.312 29.967 30.300 -0.035 0.000 0.850 59 R HN 0.344 nan 8.270 nan 0.000 0.433 60 I N -1.318 119.240 120.570 -0.020 0.000 2.315 60 I HA -0.146 4.025 4.170 0.001 0.000 0.248 60 I C 1.121 177.216 176.117 -0.036 0.000 1.117 60 I CA 1.487 62.774 61.300 -0.021 0.000 1.404 60 I CB -0.425 37.561 38.000 -0.022 0.000 1.071 60 I HN -0.024 nan 8.210 nan 0.000 0.419 61 D N 0.757 121.126 120.400 -0.052 0.000 2.097 61 D HA -0.226 4.415 4.640 0.001 0.000 0.195 61 D C 2.015 178.255 176.300 -0.100 0.000 0.989 61 D CA 1.672 55.627 54.000 -0.075 0.000 0.827 61 D CB -0.536 40.204 40.800 -0.100 0.000 0.966 61 D HN 0.538 nan 8.370 nan 0.000 0.456 62 Y N 1.605 121.754 120.300 -0.252 0.000 2.165 62 Y HA -0.222 4.329 4.550 0.001 0.000 0.286 62 Y C 2.212 178.013 175.900 -0.165 0.000 1.155 62 Y CA 1.548 59.474 58.100 -0.289 0.000 1.164 62 Y CB -0.073 38.194 38.460 -0.322 0.000 0.978 62 Y HN -0.086 nan 8.280 nan 0.000 0.513 63 Q N -0.226 119.510 119.800 -0.106 0.000 2.124 63 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 63 Q C 2.472 178.374 176.000 -0.163 0.000 0.977 63 Q CA 1.417 57.137 55.803 -0.139 0.000 0.850 63 Q CB -0.687 28.029 28.738 -0.036 0.000 0.901 63 Q HN 0.602 nan 8.270 nan 0.000 0.429 64 A N 0.467 123.211 122.820 -0.126 0.000 2.119 64 A HA 0.039 4.359 4.320 0.001 0.000 0.217 64 A C 1.189 178.700 177.584 -0.121 0.000 1.153 64 A CA 0.060 52.036 52.037 -0.101 0.000 0.692 64 A CB -0.339 18.621 19.000 -0.067 0.000 0.799 64 A HN 0.228 nan 8.150 nan 0.000 0.458 65 L N 0.568 121.682 121.223 -0.182 0.000 2.483 65 L HA 0.143 4.484 4.340 0.001 0.000 0.276 65 L C -2.210 174.552 176.870 -0.181 0.000 1.213 65 L CA -1.674 53.061 54.840 -0.175 0.000 0.843 65 L CB 0.111 42.028 42.059 -0.236 0.000 1.107 65 L HN 0.056 nan 8.230 nan 0.000 0.487 66 P HA -0.007 nan 4.420 nan 0.000 0.269 66 P C 0.289 177.492 177.300 -0.162 0.000 1.215 66 P CA -0.183 62.846 63.100 -0.118 0.000 0.780 66 P CB 0.696 32.339 31.700 -0.095 0.000 0.898 67 E N 2.235 122.394 120.200 -0.068 0.000 2.097 67 E HA -0.289 4.062 4.350 0.001 0.000 0.196 67 E C 1.603 178.193 176.600 -0.016 0.000 1.000 67 E CA 2.223 58.590 56.400 -0.055 0.000 0.804 67 E CB -0.791 28.901 29.700 -0.013 0.000 0.740 67 E HN 0.681 nan 8.360 nan 0.000 0.454 68 H N -1.169 117.898 119.070 -0.005 0.000 2.421 68 H HA 0.099 4.655 4.556 0.001 0.000 0.298 68 H C 1.822 177.215 175.328 0.110 0.000 1.087 68 H CA 1.420 57.485 56.048 0.028 0.000 1.330 68 H CB -0.198 29.569 29.762 0.009 0.000 1.388 68 H HN 0.260 nan 8.280 nan 0.000 0.526 69 E N 0.919 120.822 120.200 -0.494 0.000 2.112 69 E HA -0.081 4.269 4.350 0.001 0.000 0.190 69 E C 1.962 178.607 176.600 0.074 0.000 0.979 69 E CA 0.509 56.823 56.400 -0.142 0.000 0.814 69 E CB 0.080 29.683 29.700 -0.162 0.000 0.762 69 E HN 0.514 nan 8.360 nan 0.000 0.460 70 K N 0.096 120.449 120.400 -0.079 0.000 2.063 70 K HA -0.226 4.095 4.320 0.001 0.000 0.208 70 K C 2.168 178.855 176.600 0.144 0.000 1.048 70 K CA 1.498 57.724 56.287 -0.102 0.000 0.928 70 K CB -0.252 32.044 32.500 -0.340 0.000 0.713 70 K HN 0.158 nan 8.250 nan 0.000 0.442 71 H N 1.032 120.103 119.070 0.002 0.000 2.319 71 H HA -0.068 4.488 4.556 0.001 0.000 0.299 71 H C 1.817 177.124 175.328 -0.035 0.000 1.092 71 H CA 1.837 57.864 56.048 -0.035 0.000 1.302 71 H CB -0.142 29.547 29.762 -0.122 0.000 1.373 71 H HN 0.089 nan 8.280 nan 0.000 0.497 72 I N -0.702 119.846 120.570 -0.035 0.000 2.179 72 I HA -0.258 3.913 4.170 0.001 0.000 0.242 72 I C 2.126 178.287 176.117 0.073 0.000 1.088 72 I CA 1.417 62.692 61.300 -0.042 0.000 1.357 72 I CB -0.418 37.684 38.000 0.169 0.000 1.051 72 I HN 0.240 nan 8.210 nan 0.000 0.409 73 F N 1.239 121.227 119.950 0.063 0.000 2.075 73 F HA -0.260 4.267 4.527 0.001 0.000 0.297 73 F C 2.264 178.018 175.800 -0.077 0.000 1.113 73 F CA 1.721 59.654 58.000 -0.112 0.000 1.218 73 F CB -0.246 38.508 39.000 -0.410 0.000 0.984 73 F HN -0.086 nan 8.300 nan 0.000 0.472 74 I N -0.312 120.261 120.570 0.005 0.000 2.439 74 I HA -0.216 3.955 4.170 0.001 0.000 0.251 74 I C 2.352 178.379 176.117 -0.151 0.000 1.139 74 I CA 1.370 62.610 61.300 -0.100 0.000 1.438 74 I CB -0.574 37.487 38.000 0.102 0.000 1.085 74 I HN 0.091 nan 8.210 nan 0.000 0.427 75 S N 0.273 115.896 115.700 -0.128 0.000 2.368 75 S HA -0.195 4.275 4.470 0.001 0.000 0.225 75 S C 1.953 176.629 174.600 0.126 0.000 1.030 75 S CA 1.524 59.752 58.200 0.046 0.000 0.999 75 S CB -0.665 62.487 63.200 -0.080 0.000 0.844 75 S HN 0.594 nan 8.310 nan 0.000 0.459 76 N N 1.000 119.702 118.700 0.002 0.000 2.106 76 N HA -0.117 4.624 4.740 0.001 0.000 0.188 76 N C 1.910 177.278 175.510 -0.236 0.000 1.029 76 N CA 1.087 54.093 53.050 -0.074 0.000 0.848 76 N CB -0.189 38.248 38.487 -0.084 0.000 1.007 76 N HN 0.233 nan 8.380 nan 0.000 0.423 77 L N 2.023 123.003 121.223 -0.404 0.000 2.083 77 L HA -0.089 4.251 4.340 0.001 0.000 0.209 77 L C 2.119 178.776 176.870 -0.355 0.000 1.083 77 L CA 1.657 56.228 54.840 -0.448 0.000 0.752 77 L CB -0.488 41.235 42.059 -0.561 0.000 0.899 77 L HN 0.049 nan 8.230 nan 0.000 0.433 78 K N -1.895 118.368 120.400 -0.229 0.000 2.097 78 K HA -0.226 4.094 4.320 0.001 0.000 0.206 78 K C 2.130 178.646 176.600 -0.140 0.000 1.049 78 K CA 1.677 57.874 56.287 -0.150 0.000 0.933 78 K CB -0.437 32.036 32.500 -0.046 0.000 0.717 78 K HN 0.313 nan 8.250 nan 0.000 0.442 79 Y N 2.392 122.494 120.300 -0.330 0.000 2.200 79 Y HA -0.214 4.337 4.550 0.001 0.000 0.290 79 Y C 2.055 177.675 175.900 -0.467 0.000 1.137 79 Y CA 1.495 59.331 58.100 -0.441 0.000 1.163 79 Y CB -0.170 37.887 38.460 -0.672 0.000 0.988 79 Y HN 0.086 nan 8.280 nan 0.000 0.518 80 Q N -1.050 118.445 119.800 -0.509 0.000 2.084 80 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 80 Q C 2.098 177.777 176.000 -0.534 0.000 0.978 80 Q CA 2.270 57.725 55.803 -0.580 0.000 0.844 80 Q CB -0.318 28.154 28.738 -0.444 0.000 0.898 80 Q HN 0.403 nan 8.270 nan 0.000 0.426 81 T N 1.458 115.642 114.554 -0.617 0.000 2.746 81 T HA -0.134 4.217 4.350 0.001 0.000 0.267 81 T C 1.751 176.404 174.700 -0.078 0.000 1.039 81 T CA 1.047 62.960 62.100 -0.311 0.000 1.142 81 T CB -0.239 68.543 68.868 -0.144 0.000 0.866 81 T HN 0.164 nan 8.240 nan 0.000 0.444 82 L N 1.099 122.233 121.223 -0.148 0.000 2.017 82 L HA 0.029 4.370 4.340 0.001 0.000 0.208 82 L C 2.154 178.950 176.870 -0.122 0.000 1.073 82 L CA 1.653 56.429 54.840 -0.107 0.000 0.745 82 L CB -0.754 41.231 42.059 -0.123 0.000 0.894 82 L HN 0.226 nan 8.230 nan 0.000 0.432 83 L N -0.560 120.499 121.223 -0.273 0.000 2.046 83 L HA -0.199 4.142 4.340 0.001 0.000 0.208 83 L C 1.977 178.935 176.870 0.146 0.000 1.077 83 L CA 1.419 56.164 54.840 -0.158 0.000 0.747 83 L CB -0.778 41.002 42.059 -0.465 0.000 0.896 83 L HN 0.302 nan 8.230 nan 0.000 0.432 84 D N -0.983 119.587 120.400 0.283 0.000 2.347 84 D HA -0.057 4.584 4.640 0.001 0.000 0.213 84 D C 2.311 178.701 176.300 0.150 0.000 0.985 84 D CA 0.481 54.668 54.000 0.312 0.000 0.879 84 D CB 0.308 41.417 40.800 0.516 0.000 0.919 84 D HN 0.082 nan 8.370 nan 0.000 0.526 85 S N 0.085 115.846 115.700 0.103 0.000 2.368 85 S HA -0.032 4.438 4.470 0.001 0.000 0.224 85 S C 2.077 176.662 174.600 -0.026 0.000 1.029 85 S CA 0.437 58.657 58.200 0.033 0.000 0.988 85 S CB 0.089 63.303 63.200 0.024 0.000 0.838 85 S HN 0.281 nan 8.310 nan 0.000 0.462 86 I N 1.427 121.986 120.570 -0.018 0.000 2.252 86 I HA -0.159 4.012 4.170 0.001 0.000 0.245 86 I C 2.475 178.514 176.117 -0.130 0.000 1.102 86 I CA 0.972 62.234 61.300 -0.063 0.000 1.385 86 I CB -0.248 37.761 38.000 0.015 0.000 1.064 86 I HN 0.231 nan 8.210 nan 0.000 0.414 87 Q N 0.467 120.240 119.800 -0.045 0.000 2.369 87 Q HA -0.053 4.287 4.340 0.001 0.000 0.206 87 Q C 2.231 178.073 176.000 -0.264 0.000 0.963 87 Q CA 1.272 57.000 55.803 -0.126 0.000 0.894 87 Q CB -0.340 28.425 28.738 0.046 0.000 0.965 87 Q HN 0.595 nan 8.270 nan 0.000 0.475 88 G N 1.757 110.447 108.800 -0.182 0.000 2.402 88 G HA2 -0.254 3.707 3.960 0.001 0.000 0.216 88 G HA3 -0.254 3.707 3.960 0.001 0.000 0.216 88 G C 1.561 176.310 174.900 -0.252 0.000 1.162 88 G CA 0.779 45.751 45.100 -0.214 0.000 0.777 88 G HN 0.414 nan 8.290 nan 0.000 0.539 89 R N -0.554 119.796 120.500 -0.249 0.000 2.175 89 R HA 0.276 4.617 4.340 0.001 0.000 0.202 89 R C 2.259 178.344 176.300 -0.359 0.000 1.018 89 R CA 1.071 57.016 56.100 -0.258 0.000 1.029 89 R CB -0.393 29.786 30.300 -0.202 0.000 0.959 89 R HN 0.136 nan 8.270 nan 0.000 0.480 90 S N 1.936 117.334 115.700 -0.504 0.000 2.383 90 S HA 0.043 4.514 4.470 0.001 0.000 0.227 90 S C -1.052 173.148 174.600 -0.666 0.000 1.026 90 S CA 0.848 58.579 58.200 -0.782 0.000 0.981 90 S CB -0.609 61.658 63.200 -1.556 0.000 0.818 90 S HN 0.259 nan 8.310 nan 0.000 0.472 91 P HA -0.008 nan 4.420 nan 0.000 0.217 91 P C 1.093 178.197 177.300 -0.327 0.000 1.150 91 P CA 0.891 63.680 63.100 -0.520 0.000 0.832 91 P CB -0.043 31.012 31.700 -1.074 0.000 0.787 92 N N -0.820 117.685 118.700 -0.325 0.000 2.080 92 N HA -0.085 4.656 4.740 0.001 0.000 0.189 92 N C 1.746 177.157 175.510 -0.166 0.000 1.036 92 N CA 1.100 54.026 53.050 -0.207 0.000 0.846 92 N CB -1.120 37.256 38.487 -0.185 0.000 1.015 92 N HN -0.039 nan 8.380 nan 0.000 0.423 93 V N 1.250 121.047 119.914 -0.196 0.000 2.515 93 V HA -0.089 4.032 4.120 0.001 0.000 0.250 93 V C 2.195 178.222 176.094 -0.112 0.000 1.058 93 V CA 1.730 63.938 62.300 -0.153 0.000 1.064 93 V CB -0.682 31.044 31.823 -0.162 0.000 0.675 93 V HN 0.304 nan 8.190 nan 0.000 0.461 94 A N -0.918 121.833 122.820 -0.116 0.000 1.984 94 A HA 0.172 4.492 4.320 0.001 0.000 0.214 94 A C 2.054 179.653 177.584 0.026 0.000 1.173 94 A CA 0.837 52.870 52.037 -0.007 0.000 0.673 94 A CB -0.083 18.983 19.000 0.111 0.000 0.830 94 A HN 0.479 nan 8.150 nan 0.000 0.453 95 L N -1.006 120.226 121.223 0.014 0.000 2.388 95 L HA 0.158 4.499 4.340 0.001 0.000 0.209 95 L C 2.204 179.133 176.870 0.099 0.000 1.061 95 L CA 0.145 55.040 54.840 0.092 0.000 0.834 95 L CB -0.425 41.731 42.059 0.162 0.000 1.029 95 L HN 0.246 nan 8.230 nan 0.000 0.473 96 L N 0.754 121.993 121.223 0.026 0.000 2.043 96 L HA -0.166 4.174 4.340 0.001 0.000 0.212 96 L C -0.301 176.602 176.870 0.055 0.000 1.075 96 L CA 1.536 56.396 54.840 0.033 0.000 0.752 96 L CB -1.672 40.380 42.059 -0.011 0.000 0.891 96 L HN 0.244 nan 8.230 nan 0.000 0.432 97 P HA -0.105 nan 4.420 nan 0.000 0.230 97 P C 1.355 178.833 177.300 0.297 0.000 1.158 97 P CA 1.186 64.254 63.100 -0.053 0.000 0.769 97 P CB 0.135 31.765 31.700 -0.118 0.000 0.807 98 L N -2.420 118.929 121.223 0.210 0.000 2.766 98 L HA 0.244 4.585 4.340 0.001 0.000 0.242 98 L C 0.820 177.782 176.870 0.153 0.000 1.136 98 L CA -0.255 54.678 54.840 0.155 0.000 0.933 98 L CB 0.214 42.203 42.059 -0.116 0.000 1.241 98 L HN -0.126 nan 8.230 nan 0.000 0.522 99 I N 0.133 120.791 120.570 0.146 0.000 2.428 99 I HA 0.025 4.196 4.170 0.001 0.000 0.289 99 I C 0.909 177.022 176.117 -0.007 0.000 1.019 99 I CA 0.268 61.551 61.300 -0.027 0.000 1.351 99 I CB 1.567 39.528 38.000 -0.065 0.000 1.412 99 I HN 0.075 nan 8.210 nan 0.000 0.513 100 S N 5.855 121.508 115.700 -0.078 0.000 2.701 100 S HA 0.375 4.845 4.470 0.001 0.000 0.242 100 S C 0.014 174.582 174.600 -0.054 0.000 1.025 100 S CA -0.516 57.669 58.200 -0.024 0.000 1.016 100 S CB -0.353 62.873 63.200 0.043 0.000 0.977 100 S HN 0.542 nan 8.310 nan 0.000 0.546 101 I N -1.931 118.586 120.570 -0.089 0.000 2.608 101 I HA 0.552 4.722 4.170 0.001 0.000 0.295 101 I C -2.336 173.744 176.117 -0.062 0.000 1.049 101 I CA -2.880 58.380 61.300 -0.066 0.000 1.063 101 I CB 2.253 40.232 38.000 -0.034 0.000 1.248 101 I HN -0.284 nan 8.210 nan 0.000 0.424 102 P HA -0.215 nan 4.420 nan 0.000 0.217 102 P C 1.109 178.416 177.300 0.012 0.000 1.150 102 P CA 1.622 64.676 63.100 -0.077 0.000 0.832 102 P CB 0.051 31.633 31.700 -0.198 0.000 0.787 103 E N 0.262 120.500 120.200 0.063 0.000 2.150 103 E HA -0.159 4.192 4.350 0.001 0.000 0.193 103 E C 2.085 178.823 176.600 0.230 0.000 0.985 103 E CA 0.890 57.422 56.400 0.219 0.000 0.814 103 E CB -1.296 28.565 29.700 0.269 0.000 0.752 103 E HN 0.193 nan 8.360 nan 0.000 0.466 104 L N 1.632 122.872 121.223 0.028 0.000 2.131 104 L HA -0.013 4.327 4.340 0.001 0.000 0.206 104 L C 2.449 179.314 176.870 -0.008 0.000 1.087 104 L CA 1.861 56.581 54.840 -0.200 0.000 0.767 104 L CB -0.526 41.214 42.059 -0.532 0.000 0.917 104 L HN 0.144 nan 8.230 nan 0.000 0.441 105 E N -1.092 119.112 120.200 0.007 0.000 2.058 105 E HA -0.233 4.118 4.350 0.001 0.000 0.194 105 E C 1.764 178.429 176.600 0.108 0.000 0.997 105 E CA 1.975 58.402 56.400 0.046 0.000 0.801 105 E CB -0.043 29.681 29.700 0.040 0.000 0.746 105 E HN 0.524 nan 8.360 nan 0.000 0.450 106 T N 0.735 115.403 114.554 0.191 0.000 2.904 106 T HA -0.143 4.207 4.350 0.001 0.000 0.267 106 T C 1.163 176.018 174.700 0.258 0.000 1.059 106 T CA 0.910 63.152 62.100 0.237 0.000 1.137 106 T CB -0.401 68.706 68.868 0.398 0.000 0.879 106 T HN 0.443 nan 8.240 nan 0.000 0.467 107 W N 1.717 123.112 121.300 0.158 0.000 2.335 107 W HA -0.195 4.466 4.660 0.002 0.000 0.311 107 W C 1.730 178.406 176.519 0.260 0.000 1.213 107 W CA 0.669 58.131 57.345 0.194 0.000 1.274 107 W CB -0.426 29.153 29.460 0.199 0.000 1.148 107 W HN 0.021 nan 8.180 nan 0.000 0.498 108 V N 1.635 121.530 119.914 -0.033 0.000 2.332 108 V HA -0.311 3.810 4.120 0.001 0.000 0.248 108 V C 2.218 178.212 176.094 -0.166 0.000 1.055 108 V CA 2.402 64.662 62.300 -0.067 0.000 1.038 108 V CB -0.852 30.996 31.823 0.041 0.000 0.651 108 V HN 0.195 nan 8.190 nan 0.000 0.450 109 E N -0.484 119.667 120.200 -0.081 0.000 2.150 109 E HA -0.157 4.194 4.350 0.001 0.000 0.193 109 E C 2.238 178.807 176.600 -0.051 0.000 0.985 109 E CA 1.620 57.977 56.400 -0.071 0.000 0.814 109 E CB -0.225 29.463 29.700 -0.019 0.000 0.752 109 E HN 0.586 nan 8.360 nan 0.000 0.466 110 T N 0.656 115.177 114.554 -0.055 0.000 2.770 110 T HA -0.145 4.206 4.350 0.001 0.000 0.263 110 T C 1.225 175.894 174.700 -0.053 0.000 1.039 110 T CA 0.954 63.070 62.100 0.026 0.000 1.142 110 T CB -0.297 68.640 68.868 0.115 0.000 0.868 110 T HN 0.355 nan 8.240 nan 0.000 0.435 111 W N 2.803 123.659 121.300 -0.740 0.000 2.333 111 W HA -0.082 4.579 4.660 0.002 0.000 0.316 111 W C 2.554 178.758 176.519 -0.525 0.000 1.215 111 W CA 1.039 57.849 57.345 -0.891 0.000 1.278 111 W CB -1.205 27.468 29.460 -1.312 0.000 1.154 111 W HN 0.249 nan 8.180 nan 0.000 0.486 112 A N 0.044 122.611 122.820 -0.423 0.000 1.908 112 A HA -0.214 4.107 4.320 0.001 0.000 0.218 112 A C 2.106 179.553 177.584 -0.229 0.000 1.181 112 A CA 1.791 53.564 52.037 -0.440 0.000 0.627 112 A CB -1.634 17.133 19.000 -0.388 0.000 0.818 112 A HN 0.473 nan 8.150 nan 0.000 0.445 113 F N 2.237 122.060 119.950 -0.212 0.000 2.095 113 F HA -0.218 4.309 4.527 0.001 0.000 0.298 113 F C 2.678 178.392 175.800 -0.144 0.000 1.104 113 F CA 2.080 59.993 58.000 -0.145 0.000 1.232 113 F CB -0.605 38.341 39.000 -0.090 0.000 0.987 113 F HN 0.311 nan 8.300 nan 0.000 0.475 114 S N -0.324 115.172 115.700 -0.342 0.000 2.419 114 S HA -0.183 4.288 4.470 0.001 0.000 0.233 114 S C 1.800 175.995 174.600 -0.675 0.000 1.016 114 S CA 1.215 59.147 58.200 -0.448 0.000 0.974 114 S CB -0.669 62.553 63.200 0.038 0.000 0.786 114 S HN 0.531 nan 8.310 nan 0.000 0.492 115 E N 1.629 121.530 120.200 -0.499 0.000 2.106 115 E HA -0.088 4.263 4.350 0.001 0.000 0.192 115 E C 2.505 178.899 176.600 -0.344 0.000 0.984 115 E CA 1.660 57.798 56.400 -0.437 0.000 0.806 115 E CB -0.948 28.601 29.700 -0.252 0.000 0.750 115 E HN 0.934 nan 8.360 nan 0.000 0.458 116 T N -0.331 113.999 114.554 -0.374 0.000 2.867 116 T HA -0.080 4.271 4.350 0.001 0.000 0.268 116 T C 1.910 176.397 174.700 -0.355 0.000 1.057 116 T CA 0.540 62.464 62.100 -0.293 0.000 1.136 116 T CB -0.093 68.632 68.868 -0.239 0.000 0.874 116 T HN -0.049 nan 8.240 nan 0.000 0.466 117 I N 1.763 121.993 120.570 -0.567 0.000 2.315 117 I HA -0.075 4.096 4.170 0.001 0.000 0.248 117 I C 2.442 178.314 176.117 -0.409 0.000 1.117 117 I CA 1.210 62.153 61.300 -0.596 0.000 1.404 117 I CB -1.519 35.947 38.000 -0.889 0.000 1.071 117 I HN 0.485 nan 8.210 nan 0.000 0.419 118 H N 0.227 119.064 119.070 -0.389 0.000 2.319 118 H HA -0.118 4.439 4.556 0.001 0.000 0.299 118 H C 2.481 177.496 175.328 -0.522 0.000 1.092 118 H CA 1.395 57.225 56.048 -0.363 0.000 1.302 118 H CB 0.125 29.798 29.762 -0.149 0.000 1.373 118 H HN 0.242 nan 8.280 nan 0.000 0.497 119 S N 0.513 116.176 115.700 -0.061 0.000 2.368 119 S HA -0.133 4.337 4.470 0.001 0.000 0.225 119 S C 2.045 176.662 174.600 0.028 0.000 1.030 119 S CA 1.007 59.265 58.200 0.097 0.000 0.999 119 S CB -0.112 63.140 63.200 0.086 0.000 0.844 119 S HN 0.389 nan 8.310 nan 0.000 0.459 120 R N 1.332 121.782 120.500 -0.084 0.000 2.096 120 R HA -0.072 4.269 4.340 0.001 0.000 0.235 120 R C 2.785 179.074 176.300 -0.018 0.000 1.127 120 R CA 1.567 57.631 56.100 -0.060 0.000 0.968 120 R CB -0.543 29.673 30.300 -0.139 0.000 0.861 120 R HN 0.565 nan 8.270 nan 0.000 0.440 121 S N 0.072 115.707 115.700 -0.108 0.000 2.402 121 S HA -0.151 4.320 4.470 0.001 0.000 0.229 121 S C 1.776 176.432 174.600 0.095 0.000 1.021 121 S CA 0.827 59.034 58.200 0.012 0.000 0.974 121 S CB -0.394 62.850 63.200 0.073 0.000 0.800 121 S HN 0.283 nan 8.310 nan 0.000 0.484 122 Y N 2.379 122.794 120.300 0.192 0.000 2.242 122 Y HA 0.053 4.603 4.550 0.001 0.000 0.291 122 Y C 3.080 179.099 175.900 0.198 0.000 1.137 122 Y CA 0.840 59.041 58.100 0.168 0.000 1.181 122 Y CB -1.503 37.054 38.460 0.162 0.000 0.989 122 Y HN 0.258 nan 8.280 nan 0.000 0.527 123 T N -1.198 113.594 114.554 0.396 0.000 2.746 123 T HA -0.232 4.119 4.350 0.001 0.000 0.267 123 T C 1.669 176.545 174.700 0.292 0.000 1.039 123 T CA 1.879 64.229 62.100 0.416 0.000 1.142 123 T CB -0.428 68.618 68.868 0.298 0.000 0.866 123 T HN 0.451 nan 8.240 nan 0.000 0.444 124 H N 0.841 119.991 119.070 0.134 0.000 2.352 124 H HA 0.035 4.592 4.556 0.001 0.000 0.299 124 H C 1.958 177.336 175.328 0.085 0.000 1.097 124 H CA 1.460 57.564 56.048 0.093 0.000 1.311 124 H CB -0.491 29.317 29.762 0.075 0.000 1.377 124 H HN 0.354 nan 8.280 nan 0.000 0.504 125 I N -0.377 120.243 120.570 0.083 0.000 2.163 125 I HA -0.230 3.941 4.170 0.001 0.000 0.240 125 I C 2.319 178.410 176.117 -0.044 0.000 1.081 125 I CA 1.310 62.603 61.300 -0.012 0.000 1.353 125 I CB -0.254 37.816 38.000 0.116 0.000 1.054 125 I HN 0.236 nan 8.210 nan 0.000 0.407 126 I N 0.514 121.081 120.570 -0.006 0.000 2.194 126 I HA -0.321 3.850 4.170 0.001 0.000 0.246 126 I C 2.621 178.689 176.117 -0.082 0.000 1.093 126 I CA 1.552 62.788 61.300 -0.107 0.000 1.355 126 I CB -0.437 37.420 38.000 -0.239 0.000 1.046 126 I HN 0.166 nan 8.210 nan 0.000 0.413 127 R N 0.503 121.004 120.500 0.002 0.000 2.152 127 R HA -0.119 4.221 4.340 0.001 0.000 0.232 127 R C 1.254 177.530 176.300 -0.040 0.000 1.117 127 R CA 1.336 57.446 56.100 0.015 0.000 0.981 127 R CB -0.434 29.911 30.300 0.075 0.000 0.870 127 R HN 0.434 nan 8.270 nan 0.000 0.451 128 N N 0.158 118.798 118.700 -0.099 0.000 2.270 128 N HA 0.089 4.830 4.740 0.001 0.000 0.198 128 N C 1.149 176.583 175.510 -0.127 0.000 1.117 128 N CA 0.196 53.172 53.050 -0.123 0.000 0.845 128 N CB 0.561 38.922 38.487 -0.209 0.000 0.980 128 N HN 0.339 nan 8.380 nan 0.000 0.486 129 I N -4.228 116.251 120.570 -0.152 0.000 4.592 129 I HA 0.291 4.462 4.170 0.001 0.000 0.329 129 I C -0.160 175.846 176.117 -0.186 0.000 1.309 129 I CA -0.421 60.752 61.300 -0.211 0.000 1.243 129 I CB 0.423 38.185 38.000 -0.397 0.000 1.241 129 I HN -0.215 nan 8.210 nan 0.000 0.434 130 V N -1.138 118.691 119.914 -0.142 0.000 2.864 130 V HA 0.590 4.711 4.120 0.001 0.000 0.314 130 V C 0.465 176.543 176.094 -0.028 0.000 1.073 130 V CA -0.579 61.678 62.300 -0.072 0.000 0.956 130 V CB 1.531 33.297 31.823 -0.095 0.000 1.023 130 V HN 0.062 nan 8.190 nan 0.000 0.435 131 N N 1.247 119.949 118.700 0.002 0.000 2.106 131 N HA -0.060 4.681 4.740 0.001 0.000 0.188 131 N C 0.232 175.752 175.510 0.015 0.000 1.029 131 N CA 1.941 54.998 53.050 0.011 0.000 0.848 131 N CB -0.078 38.421 38.487 0.019 0.000 1.007 131 N HN 0.975 nan 8.380 nan 0.000 0.423 132 D N -0.055 120.354 120.400 0.015 0.000 2.446 132 D HA 0.286 4.926 4.640 0.001 0.000 0.251 132 D C -2.022 174.291 176.300 0.022 0.000 1.137 132 D CA -2.211 51.806 54.000 0.028 0.000 0.890 132 D CB 1.544 42.363 40.800 0.033 0.000 1.071 132 D HN -0.148 nan 8.370 nan 0.000 0.528 133 P HA -0.126 nan 4.420 nan 0.000 0.217 133 P C 1.263 178.617 177.300 0.090 0.000 1.148 133 P CA 0.799 63.912 63.100 0.021 0.000 0.828 133 P CB 0.361 32.171 31.700 0.183 0.000 0.783 134 S N -0.911 114.891 115.700 0.169 0.000 2.402 134 S HA -0.128 4.342 4.470 0.001 0.000 0.233 134 S C 1.919 176.591 174.600 0.119 0.000 1.030 134 S CA 1.174 59.489 58.200 0.192 0.000 1.003 134 S CB -1.075 62.200 63.200 0.125 0.000 0.813 134 S HN 0.002 nan 8.310 nan 0.000 0.477 135 V N 1.140 121.087 119.914 0.054 0.000 2.295 135 V HA -0.135 3.985 4.120 0.001 0.000 0.246 135 V C 2.288 178.386 176.094 0.007 0.000 1.049 135 V CA 1.424 63.745 62.300 0.035 0.000 1.024 135 V CB -0.754 31.083 31.823 0.024 0.000 0.648 135 V HN 0.349 nan 8.190 nan 0.000 0.447 136 V N -0.624 119.242 119.914 -0.079 0.000 2.261 136 V HA -0.233 3.888 4.120 0.001 0.000 0.246 136 V C 2.238 178.248 176.094 -0.140 0.000 1.047 136 V CA 2.167 64.361 62.300 -0.177 0.000 1.015 136 V CB -0.789 30.808 31.823 -0.377 0.000 0.642 136 V HN 0.423 nan 8.190 nan 0.000 0.446 137 F N 0.662 120.622 119.950 0.016 0.000 2.134 137 F HA -0.142 4.386 4.527 0.001 0.000 0.299 137 F C 2.346 178.154 175.800 0.014 0.000 1.097 137 F CA 1.514 59.522 58.000 0.014 0.000 1.264 137 F CB -0.776 38.234 39.000 0.016 0.000 1.001 137 F HN 0.216 nan 8.300 nan 0.000 0.479 138 D N -0.245 120.273 120.400 0.196 0.000 2.178 138 D HA -0.178 4.463 4.640 0.001 0.000 0.202 138 D C 1.769 178.120 176.300 0.086 0.000 0.974 138 D CA 1.337 55.409 54.000 0.119 0.000 0.841 138 D CB -0.513 40.340 40.800 0.089 0.000 0.953 138 D HN 0.289 nan 8.370 nan 0.000 0.478 139 D N 0.226 120.669 120.400 0.073 0.000 2.263 139 D HA -0.072 4.569 4.640 0.001 0.000 0.208 139 D C 2.075 178.413 176.300 0.063 0.000 0.971 139 D CA 0.389 54.426 54.000 0.062 0.000 0.867 139 D CB -0.062 40.773 40.800 0.060 0.000 0.929 139 D HN 0.164 nan 8.370 nan 0.000 0.492 140 I N -0.566 120.046 120.570 0.069 0.000 2.286 140 I HA -0.225 3.946 4.170 0.001 0.000 0.248 140 I C 2.153 178.302 176.117 0.053 0.000 1.115 140 I CA 0.494 61.832 61.300 0.063 0.000 1.392 140 I CB -0.049 38.000 38.000 0.082 0.000 1.065 140 I HN 0.003 nan 8.210 nan 0.000 0.418 141 V N 0.511 120.459 119.914 0.056 0.000 2.379 141 V HA -0.214 3.907 4.120 0.001 0.000 0.245 141 V C 2.404 178.515 176.094 0.029 0.000 1.044 141 V CA 2.416 64.739 62.300 0.039 0.000 1.036 141 V CB -0.909 30.936 31.823 0.037 0.000 0.664 141 V HN 0.625 nan 8.190 nan 0.000 0.453 142 T N -3.111 111.463 114.554 0.032 0.000 3.040 142 T HA 0.069 4.420 4.350 0.001 0.000 0.250 142 T C 0.917 175.628 174.700 0.018 0.000 1.058 142 T CA -0.170 61.944 62.100 0.023 0.000 0.988 142 T CB -0.412 68.471 68.868 0.025 0.000 0.993 142 T HN 0.341 nan 8.240 nan 0.000 0.519 143 N N 2.370 121.086 118.700 0.027 0.000 2.414 143 N HA -0.036 4.704 4.740 0.001 0.000 0.268 143 N C 0.788 176.285 175.510 -0.023 0.000 1.286 143 N CA 0.351 53.411 53.050 0.016 0.000 0.896 143 N CB 0.863 39.382 38.487 0.052 0.000 1.093 143 N HN 0.485 nan 8.380 nan 0.000 0.480 144 E N 2.628 122.794 120.200 -0.058 0.000 2.110 144 E HA -0.217 4.134 4.350 0.001 0.000 0.193 144 E C 1.005 177.539 176.600 -0.110 0.000 0.988 144 E CA 1.320 57.676 56.400 -0.073 0.000 0.804 144 E CB 0.292 29.949 29.700 -0.072 0.000 0.745 144 E HN 0.637 nan 8.360 nan 0.000 0.458 145 Q N -0.111 119.547 119.800 -0.237 0.000 2.172 145 Q HA -0.056 4.284 4.340 0.001 0.000 0.200 145 Q C 1.970 177.988 176.000 0.030 0.000 0.964 145 Q CA 0.701 56.352 55.803 -0.253 0.000 0.855 145 Q CB 0.122 28.303 28.738 -0.929 0.000 0.918 145 Q HN 0.271 nan 8.270 nan 0.000 0.444 146 I N 0.382 120.983 120.570 0.053 0.000 2.202 146 I HA -0.214 3.957 4.170 0.001 0.000 0.242 146 I C 1.911 178.029 176.117 0.002 0.000 1.091 146 I CA 1.249 62.565 61.300 0.026 0.000 1.368 146 I CB -0.884 37.153 38.000 0.061 0.000 1.058 146 I HN 0.301 nan 8.210 nan 0.000 0.410 147 Q N 0.698 120.503 119.800 0.009 0.000 2.170 147 Q HA -0.218 4.123 4.340 0.001 0.000 0.203 147 Q C 2.127 178.130 176.000 0.005 0.000 0.976 147 Q CA 1.222 57.032 55.803 0.011 0.000 0.858 147 Q CB -0.424 28.317 28.738 0.005 0.000 0.907 147 Q HN 0.525 nan 8.270 nan 0.000 0.433 148 K N 1.005 121.402 120.400 -0.005 0.000 2.057 148 K HA -0.153 4.168 4.320 0.001 0.000 0.207 148 K C 2.139 178.742 176.600 0.004 0.000 1.049 148 K CA 1.085 57.372 56.287 -0.000 0.000 0.931 148 K CB -0.031 32.466 32.500 -0.005 0.000 0.714 148 K HN -0.013 nan 8.250 nan 0.000 0.440 149 R N -0.100 120.389 120.500 -0.018 0.000 2.096 149 R HA -0.062 4.278 4.340 0.001 0.000 0.235 149 R C 1.525 177.815 176.300 -0.018 0.000 1.127 149 R CA 1.413 57.459 56.100 -0.091 0.000 0.968 149 R CB -0.147 29.902 30.300 -0.418 0.000 0.861 149 R HN 0.269 nan 8.270 nan 0.000 0.440 150 A N 0.525 123.379 122.820 0.058 0.000 2.345 150 A HA 0.057 4.378 4.320 0.001 0.000 0.225 150 A C 0.147 177.763 177.584 0.054 0.000 1.243 150 A CA -0.382 51.719 52.037 0.107 0.000 0.875 150 A CB -0.143 18.935 19.000 0.130 0.000 0.929 150 A HN 0.424 nan 8.150 nan 0.000 0.502 151 E N -0.086 120.133 120.200 0.031 0.000 2.480 151 E HA 0.270 4.621 4.350 0.001 0.000 0.258 151 E C 1.264 177.871 176.600 0.012 0.000 0.984 151 E CA 0.897 57.306 56.400 0.014 0.000 0.930 151 E CB 0.005 29.707 29.700 0.003 0.000 0.936 151 E HN 0.661 nan 8.360 nan 0.000 0.466 152 G N 4.155 112.945 108.800 -0.017 0.000 2.232 152 G HA2 -0.288 3.672 3.960 0.001 0.000 0.226 152 G HA3 -0.288 3.672 3.960 0.001 0.000 0.226 152 G C 0.845 175.756 174.900 0.019 0.000 0.996 152 G CA 0.235 45.291 45.100 -0.074 0.000 0.626 152 G HN 0.601 nan 8.290 nan 0.000 0.509 153 I N 2.064 122.693 120.570 0.097 0.000 2.133 153 I HA -0.161 4.009 4.170 0.001 0.000 0.238 153 I C 3.079 179.303 176.117 0.178 0.000 1.074 153 I CA 2.301 63.691 61.300 0.150 0.000 1.342 153 I CB -0.437 37.625 38.000 0.103 0.000 1.053 153 I HN 0.438 nan 8.210 nan 0.000 0.404 154 S N 0.465 116.249 115.700 0.139 0.000 2.399 154 S HA -0.173 4.297 4.470 0.001 0.000 0.231 154 S C 2.108 176.778 174.600 0.117 0.000 1.022 154 S CA 1.240 59.535 58.200 0.158 0.000 0.983 154 S CB -0.818 62.429 63.200 0.078 0.000 0.803 154 S HN 0.558 nan 8.310 nan 0.000 0.480 155 S N 0.752 116.464 115.700 0.019 0.000 2.382 155 S HA -0.104 4.367 4.470 0.001 0.000 0.228 155 S C 1.692 176.256 174.600 -0.059 0.000 1.027 155 S CA 0.871 59.036 58.200 -0.059 0.000 0.991 155 S CB -1.044 62.055 63.200 -0.168 0.000 0.823 155 S HN 0.540 nan 8.310 nan 0.000 0.469 156 Y N 0.879 121.166 120.300 -0.021 0.000 2.145 156 Y HA -0.038 4.512 4.550 0.001 0.000 0.286 156 Y C 2.491 178.378 175.900 -0.022 0.000 1.145 156 Y CA 1.270 59.326 58.100 -0.072 0.000 1.148 156 Y CB -1.011 37.333 38.460 -0.192 0.000 0.981 156 Y HN 0.194 nan 8.280 nan 0.000 0.507 157 Y N 0.335 120.721 120.300 0.143 0.000 2.145 157 Y HA -0.249 4.301 4.550 0.001 0.000 0.286 157 Y C 2.221 178.139 175.900 0.031 0.000 1.145 157 Y CA 1.550 59.683 58.100 0.056 0.000 1.148 157 Y CB -0.762 37.708 38.460 0.016 0.000 0.981 157 Y HN 0.136 nan 8.280 nan 0.000 0.507 158 D N -0.223 120.293 120.400 0.194 0.000 2.144 158 D HA -0.147 4.494 4.640 0.001 0.000 0.199 158 D C 1.938 178.289 176.300 0.085 0.000 0.984 158 D CA 1.452 55.512 54.000 0.099 0.000 0.834 158 D CB -0.279 40.556 40.800 0.058 0.000 0.955 158 D HN 0.480 nan 8.370 nan 0.000 0.465 159 E N -0.123 120.124 120.200 0.079 0.000 2.106 159 E HA -0.116 4.234 4.350 0.001 0.000 0.192 159 E C 2.031 178.688 176.600 0.095 0.000 0.984 159 E CA 0.196 56.639 56.400 0.072 0.000 0.806 159 E CB -0.041 29.682 29.700 0.038 0.000 0.750 159 E HN 0.110 nan 8.360 nan 0.000 0.458 160 L N 1.168 122.457 121.223 0.109 0.000 2.046 160 L HA -0.152 4.188 4.340 0.001 0.000 0.208 160 L C 1.994 178.926 176.870 0.103 0.000 1.077 160 L CA 1.532 56.434 54.840 0.104 0.000 0.747 160 L CB -0.227 41.896 42.059 0.106 0.000 0.896 160 L HN 0.098 nan 8.230 nan 0.000 0.432 161 I N -0.406 120.224 120.570 0.100 0.000 2.179 161 I HA -0.301 3.870 4.170 0.001 0.000 0.242 161 I C 2.572 178.733 176.117 0.073 0.000 1.088 161 I CA 1.761 63.104 61.300 0.072 0.000 1.357 161 I CB -0.373 37.652 38.000 0.042 0.000 1.051 161 I HN 0.441 nan 8.210 nan 0.000 0.409 162 E N 1.053 121.303 120.200 0.084 0.000 2.051 162 E HA -0.248 4.103 4.350 0.001 0.000 0.192 162 E C 2.366 179.086 176.600 0.200 0.000 0.991 162 E CA 1.394 57.856 56.400 0.102 0.000 0.799 162 E CB -0.033 29.747 29.700 0.132 0.000 0.748 162 E HN 0.404 nan 8.360 nan 0.000 0.449 163 M N -0.009 119.714 119.600 0.205 0.000 2.229 163 M HA -0.107 4.374 4.480 0.001 0.000 0.264 163 M C 2.280 178.723 176.300 0.239 0.000 1.063 163 M CA 1.430 56.874 55.300 0.240 0.000 1.114 163 M CB -0.130 32.551 32.600 0.134 0.000 1.387 163 M HN 0.088 nan 8.290 nan 0.000 0.420 164 T N 0.166 114.825 114.554 0.175 0.000 2.777 164 T HA -0.086 4.264 4.350 0.001 0.000 0.266 164 T C 2.057 176.862 174.700 0.175 0.000 1.040 164 T CA 1.650 63.855 62.100 0.176 0.000 1.141 164 T CB -0.137 68.807 68.868 0.126 0.000 0.868 164 T HN 0.338 nan 8.240 nan 0.000 0.444 165 S N 0.312 116.089 115.700 0.129 0.000 2.356 165 S HA -0.079 4.392 4.470 0.001 0.000 0.223 165 S C 1.783 176.418 174.600 0.058 0.000 1.032 165 S CA 1.035 59.273 58.200 0.064 0.000 1.005 165 S CB -0.463 62.694 63.200 -0.073 0.000 0.867 165 S HN 0.493 nan 8.310 nan 0.000 0.449 166 Y N -0.097 120.275 120.300 0.120 0.000 2.181 166 Y HA -0.172 4.379 4.550 0.001 0.000 0.288 166 Y C 2.154 178.145 175.900 0.152 0.000 1.146 166 Y CA 1.162 59.325 58.100 0.105 0.000 1.164 166 Y CB -0.627 37.897 38.460 0.106 0.000 0.982 166 Y HN 0.421 nan 8.280 nan 0.000 0.515 167 W N 0.324 121.718 121.300 0.156 0.000 2.355 167 W HA -0.197 4.464 4.660 0.001 0.000 0.309 167 W C 2.283 178.864 176.519 0.104 0.000 1.206 167 W CA 2.324 59.720 57.345 0.086 0.000 1.284 167 W CB -0.905 28.560 29.460 0.010 0.000 1.145 167 W HN 0.208 nan 8.180 nan 0.000 0.502 168 H N -0.815 118.289 119.070 0.057 0.000 2.389 168 H HA -0.115 4.441 4.556 0.001 0.000 0.299 168 H C 2.252 177.507 175.328 -0.122 0.000 1.081 168 H CA 1.700 57.657 56.048 -0.153 0.000 1.345 168 H CB -0.135 29.634 29.762 0.012 0.000 1.393 168 H HN 0.145 nan 8.280 nan 0.000 0.520 169 L N -0.162 121.103 121.223 0.069 0.000 2.127 169 L HA -0.056 4.284 4.340 0.001 0.000 0.203 169 L C 1.543 178.383 176.870 -0.049 0.000 1.080 169 L CA 0.847 55.687 54.840 -0.001 0.000 0.768 169 L CB 0.112 42.158 42.059 -0.021 0.000 0.924 169 L HN 0.286 nan 8.230 nan 0.000 0.444 170 L N -1.576 119.609 121.223 -0.063 0.000 2.672 170 L HA 0.391 4.732 4.340 0.001 0.000 0.236 170 L C 1.004 177.814 176.870 -0.098 0.000 1.092 170 L CA 0.207 54.922 54.840 -0.209 0.000 0.887 170 L CB 0.039 41.766 42.059 -0.553 0.000 1.168 170 L HN 0.314 nan 8.230 nan 0.000 0.502 171 G N 1.269 110.064 108.800 -0.010 0.000 2.828 171 G HA2 -0.210 3.750 3.960 0.001 0.000 0.463 171 G HA3 -0.210 3.750 3.960 0.001 0.000 0.463 171 G C -0.448 174.655 174.900 0.338 0.000 1.394 171 G CA -0.670 44.469 45.100 0.066 0.000 0.862 171 G HN 0.206 nan 8.290 nan 0.000 0.540 172 E N 0.233 120.632 120.200 0.331 0.000 2.398 172 E HA 0.487 4.838 4.350 0.001 0.000 0.263 172 E C 0.810 177.522 176.600 0.187 0.000 1.046 172 E CA 0.948 57.524 56.400 0.292 0.000 0.908 172 E CB 0.990 30.818 29.700 0.213 0.000 0.963 172 E HN 1.790 nan 8.360 nan 0.000 0.431 173 G N 1.004 109.817 108.800 0.023 0.000 2.357 173 G HA2 -0.048 3.913 3.960 0.001 0.000 0.289 173 G HA3 -0.048 3.913 3.960 0.001 0.000 0.289 173 G C -1.099 173.510 174.900 -0.485 0.000 1.302 173 G CA -0.946 44.001 45.100 -0.256 0.000 0.936 173 G HN 0.373 nan 8.290 nan 0.000 0.513 174 T N 1.390 115.651 114.554 -0.489 0.000 2.801 174 T HA 0.666 5.017 4.350 0.001 0.000 0.306 174 T C -0.252 174.201 174.700 -0.413 0.000 1.020 174 T CA -0.101 61.793 62.100 -0.343 0.000 0.948 174 T CB 0.506 69.276 68.868 -0.164 0.000 0.962 174 T HN 0.574 nan 8.240 nan 0.000 0.465 175 H N 0.705 119.775 119.070 0.001 0.000 2.693 175 H HA 0.723 5.280 4.556 0.001 0.000 0.348 175 H C 0.524 175.855 175.328 0.005 0.000 1.222 175 H CA -0.903 55.152 56.048 0.012 0.000 1.270 175 H CB 1.340 31.120 29.762 0.030 0.000 1.798 175 H HN 0.569 nan 8.280 nan 0.000 0.592 176 T N -0.992 113.658 114.554 0.161 0.000 2.876 176 T HA 0.633 4.983 4.350 0.001 0.000 0.289 176 T C -1.060 173.695 174.700 0.093 0.000 1.014 176 T CA -0.849 61.305 62.100 0.091 0.000 0.986 176 T CB 1.041 69.943 68.868 0.058 0.000 1.021 176 T HN 0.296 nan 8.240 nan 0.000 0.458 177 V N 3.428 123.387 119.914 0.075 0.000 2.488 177 V HA 0.402 4.523 4.120 0.001 0.000 0.293 177 V C -0.340 175.789 176.094 0.058 0.000 1.027 177 V CA -1.135 61.212 62.300 0.079 0.000 0.862 177 V CB 1.137 33.030 31.823 0.117 0.000 1.008 177 V HN 1.062 nan 8.190 nan 0.000 0.428 178 N N 4.073 122.801 118.700 0.048 0.000 2.714 178 N HA -0.225 4.516 4.740 0.001 0.000 0.252 178 N C 1.230 176.758 175.510 0.030 0.000 1.014 178 N CA 1.622 54.694 53.050 0.036 0.000 0.735 178 N CB -0.926 37.583 38.487 0.037 0.000 0.924 178 N HN 1.587 nan 8.380 nan 0.000 0.540 179 G N -1.654 107.163 108.800 0.029 0.000 2.179 179 G HA2 -0.349 3.612 3.960 0.001 0.000 0.260 179 G HA3 -0.349 3.612 3.960 0.001 0.000 0.260 179 G C 0.040 174.952 174.900 0.020 0.000 0.977 179 G CA 0.858 45.971 45.100 0.022 0.000 0.641 179 G HN 0.535 nan 8.290 nan 0.000 0.533 180 K N 0.588 121.002 120.400 0.024 0.000 2.203 180 K HA 0.567 4.887 4.320 0.001 0.000 0.251 180 K C -0.241 176.368 176.600 0.015 0.000 0.944 180 K CA -0.503 55.793 56.287 0.016 0.000 0.829 180 K CB 1.472 33.982 32.500 0.016 0.000 1.125 180 K HN 0.060 nan 8.250 nan 0.000 0.430 181 T N 1.535 116.090 114.554 0.002 0.000 2.869 181 T HA 0.234 4.584 4.350 0.001 0.000 0.295 181 T C -0.426 174.260 174.700 -0.023 0.000 0.987 181 T CA -0.413 61.684 62.100 -0.005 0.000 1.109 181 T CB 0.697 69.555 68.868 -0.017 0.000 0.932 181 T HN 0.142 nan 8.240 nan 0.000 0.518 182 V N 4.003 123.906 119.914 -0.018 0.000 2.443 182 V HA 0.348 4.468 4.120 0.001 0.000 0.293 182 V C 0.178 176.250 176.094 -0.038 0.000 1.021 182 V CA -0.798 61.454 62.300 -0.079 0.000 0.848 182 V CB 1.939 33.679 31.823 -0.140 0.000 0.998 182 V HN 0.945 nan 8.190 nan 0.000 0.424 183 T N 4.713 119.224 114.554 -0.071 0.000 2.767 183 T HA 0.557 4.908 4.350 0.001 0.000 0.288 183 T C -0.261 174.428 174.700 -0.018 0.000 0.963 183 T CA -0.280 61.788 62.100 -0.052 0.000 1.019 183 T CB 1.492 70.325 68.868 -0.059 0.000 0.923 183 T HN 0.335 nan 8.240 nan 0.000 0.468 184 V N 3.361 123.308 119.914 0.055 0.000 2.378 184 V HA 0.617 4.738 4.120 0.001 0.000 0.288 184 V C -0.010 176.135 176.094 0.086 0.000 1.016 184 V CA -0.665 61.709 62.300 0.123 0.000 0.840 184 V CB 1.638 33.644 31.823 0.305 0.000 0.994 184 V HN 0.891 nan 8.190 nan 0.000 0.431 185 S N 4.378 120.091 115.700 0.021 0.000 2.605 185 S HA 0.422 4.893 4.470 0.001 0.000 0.308 185 S C 0.440 174.960 174.600 -0.134 0.000 1.113 185 S CA -0.588 57.592 58.200 -0.034 0.000 1.049 185 S CB 1.499 64.667 63.200 -0.054 0.000 1.001 185 S HN 0.637 nan 8.310 nan 0.000 0.480 186 L N 5.985 127.102 121.223 -0.175 0.000 2.083 186 L HA 0.135 4.476 4.340 0.001 0.000 0.209 186 L C 2.415 179.033 176.870 -0.420 0.000 1.083 186 L CA 1.871 56.450 54.840 -0.435 0.000 0.752 186 L CB -0.706 41.147 42.059 -0.344 0.000 0.899 186 L HN 0.869 nan 8.230 nan 0.000 0.433 187 R N -0.677 119.675 120.500 -0.247 0.000 2.083 187 R HA -0.167 4.174 4.340 0.001 0.000 0.237 187 R C 2.095 178.282 176.300 -0.188 0.000 1.137 187 R CA 1.621 57.597 56.100 -0.206 0.000 0.951 187 R CB -0.127 30.097 30.300 -0.127 0.000 0.851 187 R HN 0.398 nan 8.270 nan 0.000 0.434 188 E N 0.599 120.708 120.200 -0.151 0.000 2.106 188 E HA -0.190 4.160 4.350 0.001 0.000 0.192 188 E C 1.922 178.445 176.600 -0.128 0.000 0.984 188 E CA 0.753 57.088 56.400 -0.108 0.000 0.806 188 E CB -0.234 29.422 29.700 -0.072 0.000 0.750 188 E HN 0.256 nan 8.360 nan 0.000 0.458 189 L N 1.546 122.635 121.223 -0.222 0.000 2.093 189 L HA -0.116 4.225 4.340 0.001 0.000 0.208 189 L C 1.942 178.679 176.870 -0.220 0.000 1.085 189 L CA 1.748 56.448 54.840 -0.234 0.000 0.755 189 L CB -0.220 41.588 42.059 -0.419 0.000 0.904 189 L HN -0.091 nan 8.230 nan 0.000 0.435 190 K N -0.403 119.759 120.400 -0.396 0.000 2.057 190 K HA -0.232 4.089 4.320 0.001 0.000 0.207 190 K C 2.175 178.754 176.600 -0.035 0.000 1.049 190 K CA 1.650 57.789 56.287 -0.246 0.000 0.931 190 K CB -0.183 32.118 32.500 -0.332 0.000 0.714 190 K HN 0.304 nan 8.250 nan 0.000 0.440 191 K N 1.213 121.578 120.400 -0.059 0.000 2.057 191 K HA -0.153 4.167 4.320 0.001 0.000 0.207 191 K C 1.869 178.512 176.600 0.072 0.000 1.049 191 K CA 1.258 57.555 56.287 0.017 0.000 0.931 191 K CB 0.186 32.679 32.500 -0.012 0.000 0.714 191 K HN -0.119 nan 8.250 nan 0.000 0.440 192 K N 0.947 121.369 120.400 0.037 0.000 2.057 192 K HA -0.158 4.163 4.320 0.001 0.000 0.207 192 K C 2.144 178.769 176.600 0.042 0.000 1.049 192 K CA 0.914 57.236 56.287 0.058 0.000 0.931 192 K CB -0.502 32.029 32.500 0.051 0.000 0.714 192 K HN 0.202 nan 8.250 nan 0.000 0.440 193 L N 0.217 121.466 121.223 0.044 0.000 2.017 193 L HA -0.180 4.161 4.340 0.001 0.000 0.208 193 L C 2.351 179.189 176.870 -0.053 0.000 1.073 193 L CA 1.584 56.404 54.840 -0.033 0.000 0.745 193 L CB -0.771 41.264 42.059 -0.040 0.000 0.894 193 L HN 0.166 nan 8.230 nan 0.000 0.432 194 Y N -0.302 119.949 120.300 -0.083 0.000 2.097 194 Y HA -0.281 4.270 4.550 0.001 0.000 0.282 194 Y C 2.273 178.119 175.900 -0.091 0.000 1.152 194 Y CA 2.224 60.284 58.100 -0.066 0.000 1.136 194 Y CB -0.178 38.267 38.460 -0.025 0.000 0.975 194 Y HN 0.183 nan 8.280 nan 0.000 0.498 195 L N -1.055 120.149 121.223 -0.032 0.000 2.141 195 L HA -0.244 4.097 4.340 0.001 0.000 0.209 195 L C 2.832 179.443 176.870 -0.433 0.000 1.094 195 L CA 1.114 55.831 54.840 -0.204 0.000 0.763 195 L CB -0.790 41.241 42.059 -0.048 0.000 0.908 195 L HN 0.495 nan 8.230 nan 0.000 0.437 196 C N 0.416 119.526 119.300 -0.317 0.000 2.432 196 C HA -0.142 4.318 4.460 0.001 0.000 0.277 196 C C 2.746 177.500 174.990 -0.393 0.000 1.249 196 C CA 0.556 59.329 59.018 -0.407 0.000 1.725 196 C CB -0.753 26.851 27.740 -0.226 0.000 2.028 196 C HN 0.430 nan 8.230 nan 0.000 0.477 197 L N 0.269 121.325 121.223 -0.279 0.000 2.042 197 L HA -0.180 4.161 4.340 0.001 0.000 0.210 197 L C 2.909 179.641 176.870 -0.230 0.000 1.076 197 L CA 1.512 56.243 54.840 -0.182 0.000 0.749 197 L CB -0.644 41.330 42.059 -0.142 0.000 0.893 197 L HN 0.372 nan 8.230 nan 0.000 0.432 198 M N -0.795 118.578 119.600 -0.380 0.000 2.117 198 M HA -0.162 4.319 4.480 0.001 0.000 0.262 198 M C 2.523 178.557 176.300 -0.443 0.000 1.065 198 M CA 1.560 56.648 55.300 -0.352 0.000 1.114 198 M CB -0.918 31.445 32.600 -0.396 0.000 1.361 198 M HN 0.178 nan 8.290 nan 0.000 0.408 199 S N 0.318 115.682 115.700 -0.559 0.000 2.382 199 S HA -0.088 4.383 4.470 0.001 0.000 0.228 199 S C 2.056 176.463 174.600 -0.322 0.000 1.027 199 S CA 1.148 59.002 58.200 -0.577 0.000 0.991 199 S CB -0.337 62.349 63.200 -0.856 0.000 0.823 199 S HN 0.290 nan 8.310 nan 0.000 0.469 200 V N 2.937 122.713 119.914 -0.230 0.000 2.427 200 V HA -0.139 3.981 4.120 0.001 0.000 0.248 200 V C 2.358 178.517 176.094 0.108 0.000 1.051 200 V CA 1.466 63.766 62.300 -0.000 0.000 1.048 200 V CB -0.738 31.170 31.823 0.143 0.000 0.666 200 V HN 0.576 nan 8.190 nan 0.000 0.456 201 N N 0.806 119.535 118.700 0.048 0.000 2.120 201 N HA -0.173 4.568 4.740 0.001 0.000 0.188 201 N C 1.871 177.460 175.510 0.132 0.000 1.024 201 N CA 1.669 54.792 53.050 0.121 0.000 0.852 201 N CB 0.031 38.594 38.487 0.127 0.000 1.003 201 N HN 0.454 nan 8.380 nan 0.000 0.424 202 A N 1.783 124.593 122.820 -0.018 0.000 1.930 202 A HA -0.074 4.246 4.320 0.001 0.000 0.217 202 A C 2.356 179.982 177.584 0.069 0.000 1.175 202 A CA 0.682 52.720 52.037 0.002 0.000 0.627 202 A CB -0.687 18.089 19.000 -0.373 0.000 0.815 202 A HN 0.428 nan 8.150 nan 0.000 0.443 203 L N -0.493 120.764 121.223 0.057 0.000 1.994 203 L HA -0.205 4.136 4.340 0.001 0.000 0.208 203 L C 2.464 179.502 176.870 0.281 0.000 1.071 203 L CA 2.200 57.114 54.840 0.122 0.000 0.745 203 L CB -0.333 41.802 42.059 0.126 0.000 0.892 203 L HN 0.487 nan 8.230 nan 0.000 0.431 204 E N -0.505 119.910 120.200 0.358 0.000 2.158 204 E HA -0.101 4.250 4.350 0.001 0.000 0.191 204 E C 1.967 178.864 176.600 0.494 0.000 0.982 204 E CA 0.863 57.553 56.400 0.484 0.000 0.823 204 E CB -0.041 29.951 29.700 0.487 0.000 0.766 204 E HN 0.637 nan 8.360 nan 0.000 0.468 205 A N 0.166 123.190 122.820 0.341 0.000 2.081 205 A HA 0.103 4.424 4.320 0.001 0.000 0.214 205 A C 1.835 179.519 177.584 0.167 0.000 1.158 205 A CA 0.499 52.666 52.037 0.217 0.000 0.724 205 A CB 0.126 19.189 19.000 0.104 0.000 0.826 205 A HN 0.085 nan 8.150 nan 0.000 0.463 206 I N -2.340 118.361 120.570 0.219 0.000 3.518 206 I HA 0.052 4.223 4.170 0.001 0.000 0.260 206 I C 2.358 178.572 176.117 0.162 0.000 1.148 206 I CA -0.041 61.355 61.300 0.159 0.000 1.440 206 I CB -0.202 37.877 38.000 0.133 0.000 1.485 206 I HN 0.058 nan 8.210 nan 0.000 0.456 207 R N 0.659 121.228 120.500 0.114 0.000 2.083 207 R HA -0.144 4.196 4.340 0.001 0.000 0.237 207 R C 2.259 178.497 176.300 -0.103 0.000 1.137 207 R CA 1.775 57.890 56.100 0.024 0.000 0.951 207 R CB -0.489 29.802 30.300 -0.015 0.000 0.851 207 R HN 0.157 nan 8.270 nan 0.000 0.434 208 F N -0.310 119.563 119.950 -0.129 0.000 2.234 208 F HA -0.149 4.378 4.527 0.001 0.000 0.299 208 F C 1.920 177.118 175.800 -1.002 0.000 1.087 208 F CA 1.174 58.842 58.000 -0.554 0.000 1.340 208 F CB -0.296 38.381 39.000 -0.538 0.000 1.031 208 F HN -0.024 nan 8.300 nan 0.000 0.500 209 Y N -1.001 119.153 120.300 -0.244 0.000 2.293 209 Y HA -0.180 4.371 4.550 0.001 0.000 0.291 209 Y C 2.416 178.459 175.900 0.239 0.000 1.137 209 Y CA 1.110 59.243 58.100 0.055 0.000 1.202 209 Y CB -0.963 37.661 38.460 0.273 0.000 0.990 209 Y HN -0.196 nan 8.280 nan 0.000 0.537 210 V N -0.426 119.644 119.914 0.261 0.000 2.343 210 V HA -0.295 3.826 4.120 0.001 0.000 0.247 210 V C 2.435 178.624 176.094 0.157 0.000 1.051 210 V CA 2.035 64.515 62.300 0.301 0.000 1.036 210 V CB -1.063 30.868 31.823 0.179 0.000 0.654 210 V HN 0.571 nan 8.190 nan 0.000 0.451 211 S N 0.147 115.821 115.700 -0.043 0.000 2.382 211 S HA -0.182 4.288 4.470 0.001 0.000 0.228 211 S C 1.924 176.543 174.600 0.031 0.000 1.027 211 S CA 1.383 59.540 58.200 -0.070 0.000 0.991 211 S CB -0.632 62.430 63.200 -0.229 0.000 0.823 211 S HN 0.421 nan 8.310 nan 0.000 0.469 212 F N 2.701 122.663 119.950 0.020 0.000 2.171 212 F HA 0.227 4.754 4.527 0.001 0.000 0.300 212 F C 2.921 178.667 175.800 -0.091 0.000 1.090 212 F CA -0.156 57.739 58.000 -0.175 0.000 1.293 212 F CB -1.491 37.489 39.000 -0.032 0.000 1.013 212 F HN 0.346 nan 8.300 nan 0.000 0.486 213 A N -0.922 122.069 122.820 0.285 0.000 1.908 213 A HA -0.220 4.100 4.320 0.001 0.000 0.218 213 A C 2.458 180.206 177.584 0.274 0.000 1.181 213 A CA 1.837 53.996 52.037 0.203 0.000 0.627 213 A CB -1.515 17.464 19.000 -0.035 0.000 0.818 213 A HN 0.467 nan 8.150 nan 0.000 0.445 214 C N -0.850 118.580 119.300 0.216 0.000 2.429 214 C HA -0.053 4.408 4.460 0.001 0.000 0.277 214 C C 3.326 178.481 174.990 0.276 0.000 1.262 214 C CA 1.464 60.627 59.018 0.242 0.000 1.733 214 C CB -1.141 26.734 27.740 0.226 0.000 2.010 214 C HN 0.639 nan 8.230 nan 0.000 0.483 215 S N 0.543 116.307 115.700 0.107 0.000 2.368 215 S HA -0.107 4.364 4.470 0.001 0.000 0.225 215 S C 1.336 175.955 174.600 0.031 0.000 1.030 215 S CA 1.461 59.690 58.200 0.049 0.000 0.999 215 S CB -0.427 62.591 63.200 -0.303 0.000 0.844 215 S HN 0.561 nan 8.310 nan 0.000 0.459 216 F N 1.784 121.767 119.950 0.055 0.000 2.502 216 F HA 0.214 4.742 4.527 0.001 0.000 0.298 216 F C 2.364 178.054 175.800 -0.183 0.000 1.111 216 F CA -0.220 57.617 58.000 -0.272 0.000 1.445 216 F CB -1.087 37.715 39.000 -0.331 0.000 1.081 216 F HN 0.164 nan 8.300 nan 0.000 0.558 217 A N -0.339 122.574 122.820 0.154 0.000 1.972 217 A HA -0.144 4.176 4.320 0.001 0.000 0.219 217 A C 2.010 179.419 177.584 -0.291 0.000 1.169 217 A CA 1.267 53.179 52.037 -0.208 0.000 0.635 217 A CB -1.178 17.764 19.000 -0.097 0.000 0.810 217 A HN 0.289 nan 8.150 nan 0.000 0.446 218 F N 0.153 120.076 119.950 -0.046 0.000 2.146 218 F HA -0.046 4.482 4.527 0.001 0.000 0.298 218 F C 2.790 178.525 175.800 -0.107 0.000 1.096 218 F CA 1.033 59.002 58.000 -0.051 0.000 1.275 218 F CB -0.552 38.463 39.000 0.024 0.000 1.008 218 F HN 0.243 nan 8.300 nan 0.000 0.480 219 A N -0.229 122.593 122.820 0.002 0.000 1.978 219 A HA -0.178 4.143 4.320 0.001 0.000 0.220 219 A C 2.141 179.713 177.584 -0.021 0.000 1.170 219 A CA 1.564 53.524 52.037 -0.129 0.000 0.636 219 A CB -0.548 18.062 19.000 -0.649 0.000 0.810 219 A HN 0.281 nan 8.150 nan 0.000 0.448 220 E N -0.056 120.086 120.200 -0.096 0.000 2.204 220 E HA -0.135 4.215 4.350 0.001 0.000 0.195 220 E C 1.630 178.189 176.600 -0.068 0.000 0.990 220 E CA 0.828 57.191 56.400 -0.061 0.000 0.821 220 E CB -0.181 29.287 29.700 -0.387 0.000 0.750 220 E HN 0.651 nan 8.360 nan 0.000 0.477 221 R N 0.525 120.977 120.500 -0.080 0.000 2.356 221 R HA 0.083 4.424 4.340 0.001 0.000 0.234 221 R C -0.093 176.208 176.300 0.001 0.000 0.929 221 R CA 0.015 56.083 56.100 -0.053 0.000 1.084 221 R CB 0.156 30.412 30.300 -0.074 0.000 1.105 221 R HN 0.111 nan 8.270 nan 0.000 0.515 222 E N 0.396 120.616 120.200 0.034 0.000 2.637 222 E HA -0.213 4.138 4.350 0.001 0.000 0.265 222 E C -0.808 175.815 176.600 0.038 0.000 1.073 222 E CA 0.414 56.845 56.400 0.051 0.000 0.778 222 E CB -1.526 28.197 29.700 0.037 0.000 1.362 222 E HN 0.342 nan 8.360 nan 0.000 0.413 223 L N -0.085 121.167 121.223 0.049 0.000 2.341 223 L HA 0.476 4.816 4.340 0.001 0.000 0.267 223 L C 0.674 177.550 176.870 0.010 0.000 1.009 223 L CA -1.392 53.469 54.840 0.035 0.000 0.819 223 L CB 1.147 43.258 42.059 0.087 0.000 1.323 223 L HN 0.022 nan 8.230 nan 0.000 0.425 224 M N 0.707 120.251 119.600 -0.094 0.000 2.253 224 M HA -0.193 4.287 4.480 0.001 0.000 0.195 224 M C 0.818 177.090 176.300 -0.046 0.000 0.512 224 M CA 0.693 55.887 55.300 -0.177 0.000 0.442 224 M CB -1.937 30.429 32.600 -0.389 0.000 1.189 224 M HN 0.736 nan 8.290 nan 0.000 0.923 225 E N -0.616 119.577 120.200 -0.011 0.000 2.285 225 E HA 0.016 4.367 4.350 0.001 0.000 0.194 225 E C 1.980 178.608 176.600 0.047 0.000 0.997 225 E CA 0.997 57.421 56.400 0.039 0.000 0.845 225 E CB 0.175 29.910 29.700 0.058 0.000 0.782 225 E HN 0.815 nan 8.360 nan 0.000 0.491 226 G N 2.028 110.838 108.800 0.017 0.000 2.394 226 G HA2 -0.286 3.674 3.960 0.001 0.000 0.214 226 G HA3 -0.286 3.674 3.960 0.001 0.000 0.214 226 G C 1.434 176.363 174.900 0.048 0.000 1.176 226 G CA 0.585 45.702 45.100 0.028 0.000 0.786 226 G HN 0.202 nan 8.290 nan 0.000 0.533 227 N N 1.560 120.286 118.700 0.045 0.000 2.061 227 N HA -0.171 4.570 4.740 0.001 0.000 0.193 227 N C 2.496 178.053 175.510 0.078 0.000 1.030 227 N CA 1.717 54.827 53.050 0.100 0.000 0.856 227 N CB -0.294 38.312 38.487 0.198 0.000 1.023 227 N HN 0.216 nan 8.380 nan 0.000 0.424 228 A N 1.255 124.119 122.820 0.074 0.000 1.908 228 A HA -0.170 4.150 4.320 0.001 0.000 0.218 228 A C 2.248 179.948 177.584 0.194 0.000 1.181 228 A CA 1.595 53.703 52.037 0.119 0.000 0.627 228 A CB -0.484 18.538 19.000 0.038 0.000 0.818 228 A HN 0.436 nan 8.150 nan 0.000 0.445 229 K N -0.625 119.845 120.400 0.117 0.000 2.057 229 K HA -0.036 4.285 4.320 0.001 0.000 0.207 229 K C 1.821 178.367 176.600 -0.090 0.000 1.049 229 K CA 1.490 57.806 56.287 0.048 0.000 0.931 229 K CB -0.340 32.175 32.500 0.026 0.000 0.714 229 K HN 0.540 nan 8.250 nan 0.000 0.440 230 I N 1.088 121.615 120.570 -0.071 0.000 2.202 230 I HA -0.263 3.908 4.170 0.001 0.000 0.242 230 I C 2.017 177.995 176.117 -0.231 0.000 1.091 230 I CA 0.849 62.041 61.300 -0.179 0.000 1.368 230 I CB -0.201 37.814 38.000 0.025 0.000 1.058 230 I HN 0.110 nan 8.210 nan 0.000 0.410 231 I N 0.561 121.077 120.570 -0.091 0.000 2.361 231 I HA -0.254 3.917 4.170 0.001 0.000 0.251 231 I C 2.575 178.606 176.117 -0.143 0.000 1.133 231 I CA 1.368 62.572 61.300 -0.160 0.000 1.413 231 I CB -1.396 36.417 38.000 -0.311 0.000 1.073 231 I HN 0.299 nan 8.210 nan 0.000 0.424 232 R N 1.082 121.633 120.500 0.085 0.000 2.081 232 R HA -0.148 4.193 4.340 0.001 0.000 0.235 232 R C 2.384 178.502 176.300 -0.304 0.000 1.131 232 R CA 1.330 57.443 56.100 0.021 0.000 0.960 232 R CB -0.145 30.179 30.300 0.041 0.000 0.856 232 R HN 0.283 nan 8.270 nan 0.000 0.436 233 L N 0.185 121.091 121.223 -0.528 0.000 2.093 233 L HA -0.143 4.198 4.340 0.001 0.000 0.208 233 L C 2.390 178.902 176.870 -0.597 0.000 1.085 233 L CA 1.031 55.354 54.840 -0.860 0.000 0.755 233 L CB -0.274 40.694 42.059 -1.818 0.000 0.904 233 L HN 0.258 nan 8.230 nan 0.000 0.435 234 I N -0.089 120.167 120.570 -0.524 0.000 2.179 234 I HA -0.284 3.886 4.170 0.001 0.000 0.242 234 I C 2.772 178.657 176.117 -0.387 0.000 1.088 234 I CA 1.213 62.229 61.300 -0.474 0.000 1.357 234 I CB -0.427 37.267 38.000 -0.510 0.000 1.051 234 I HN 0.206 nan 8.210 nan 0.000 0.409 235 A N 0.566 123.031 122.820 -0.591 0.000 1.972 235 A HA -0.239 4.082 4.320 0.001 0.000 0.219 235 A C 2.418 179.883 177.584 -0.199 0.000 1.169 235 A CA 1.569 53.221 52.037 -0.642 0.000 0.635 235 A CB -0.634 17.788 19.000 -0.964 0.000 0.810 235 A HN 0.357 nan 8.150 nan 0.000 0.446 236 R N -0.385 119.989 120.500 -0.210 0.000 2.092 236 R HA -0.145 4.196 4.340 0.001 0.000 0.231 236 R C 1.194 177.517 176.300 0.038 0.000 1.119 236 R CA 1.700 57.713 56.100 -0.145 0.000 0.970 236 R CB -0.239 29.823 30.300 -0.396 0.000 0.864 236 R HN 0.445 nan 8.270 nan 0.000 0.440 237 D N 0.193 120.634 120.400 0.069 0.000 2.117 237 D HA -0.157 4.483 4.640 0.001 0.000 0.198 237 D C 1.698 177.853 176.300 -0.243 0.000 0.982 237 D CA 1.074 55.151 54.000 0.127 0.000 0.828 237 D CB -0.178 40.829 40.800 0.345 0.000 0.967 237 D HN 0.232 nan 8.370 nan 0.000 0.464 238 E N 0.943 121.071 120.200 -0.122 0.000 2.160 238 E HA -0.132 4.218 4.350 0.001 0.000 0.195 238 E C 1.878 178.604 176.600 0.209 0.000 0.991 238 E CA 1.235 57.642 56.400 0.011 0.000 0.810 238 E CB -0.227 29.637 29.700 0.273 0.000 0.742 238 E HN 0.190 nan 8.360 nan 0.000 0.466 239 A N 0.226 123.194 122.820 0.246 0.000 1.933 239 A HA -0.149 4.172 4.320 0.001 0.000 0.218 239 A C 2.212 179.916 177.584 0.199 0.000 1.175 239 A CA 1.362 53.563 52.037 0.274 0.000 0.628 239 A CB -0.636 18.514 19.000 0.250 0.000 0.814 239 A HN 0.328 nan 8.150 nan 0.000 0.444 240 L N -1.484 119.854 121.223 0.191 0.000 2.056 240 L HA -0.204 4.136 4.340 0.001 0.000 0.207 240 L C 2.557 179.598 176.870 0.286 0.000 1.078 240 L CA 1.691 56.649 54.840 0.197 0.000 0.749 240 L CB -1.004 41.241 42.059 0.309 0.000 0.901 240 L HN 0.557 nan 8.230 nan 0.000 0.433 241 H N 0.265 119.474 119.070 0.231 0.000 2.319 241 H HA -0.196 4.361 4.556 0.001 0.000 0.299 241 H C 2.277 177.594 175.328 -0.018 0.000 1.092 241 H CA 1.495 57.547 56.048 0.007 0.000 1.302 241 H CB -0.148 29.652 29.762 0.063 0.000 1.373 241 H HN 0.308 nan 8.280 nan 0.000 0.497 242 L N -0.739 120.634 121.223 0.251 0.000 2.217 242 L HA -0.007 4.333 4.340 0.001 0.000 0.211 242 L C 2.107 179.053 176.870 0.127 0.000 1.107 242 L CA 1.475 56.426 54.840 0.185 0.000 0.783 242 L CB -0.834 41.347 42.059 0.202 0.000 0.919 242 L HN -0.021 nan 8.230 nan 0.000 0.442 243 T N 0.607 115.231 114.554 0.116 0.000 2.746 243 T HA -0.055 4.296 4.350 0.001 0.000 0.267 243 T C 1.888 176.659 174.700 0.118 0.000 1.039 243 T CA 1.504 63.667 62.100 0.105 0.000 1.142 243 T CB -0.856 68.031 68.868 0.032 0.000 0.866 243 T HN 0.637 nan 8.240 nan 0.000 0.444 244 G N 1.669 110.490 108.800 0.035 0.000 2.421 244 G HA2 -0.249 3.711 3.960 0.001 0.000 0.216 244 G HA3 -0.249 3.711 3.960 0.001 0.000 0.216 244 G C 1.866 176.906 174.900 0.233 0.000 1.171 244 G CA 1.717 46.875 45.100 0.096 0.000 0.775 244 G HN 0.609 nan 8.290 nan 0.000 0.543 245 T N -1.339 113.293 114.554 0.130 0.000 2.904 245 T HA -0.052 4.299 4.350 0.001 0.000 0.267 245 T C 2.227 177.014 174.700 0.145 0.000 1.059 245 T CA 1.482 63.679 62.100 0.162 0.000 1.137 245 T CB -0.291 68.660 68.868 0.140 0.000 0.879 245 T HN 0.394 nan 8.240 nan 0.000 0.467 246 Q N 0.138 120.006 119.800 0.113 0.000 2.061 246 Q HA -0.152 4.188 4.340 0.001 0.000 0.204 246 Q C 2.462 178.456 176.000 -0.011 0.000 0.984 246 Q CA 1.697 57.521 55.803 0.035 0.000 0.846 246 Q CB -0.289 28.443 28.738 -0.010 0.000 0.902 246 Q HN 0.725 nan 8.270 nan 0.000 0.421 247 H N -0.171 118.900 119.070 0.001 0.000 2.357 247 H HA -0.052 4.505 4.556 0.001 0.000 0.301 247 H C 2.178 177.543 175.328 0.061 0.000 1.082 247 H CA 1.283 57.301 56.048 -0.050 0.000 1.342 247 H CB 0.001 29.627 29.762 -0.227 0.000 1.389 247 H HN 0.295 nan 8.280 nan 0.000 0.511 248 M N 0.293 120.096 119.600 0.338 0.000 2.080 248 M HA -0.184 4.297 4.480 0.001 0.000 0.260 248 M C 2.502 178.942 176.300 0.232 0.000 1.068 248 M CA 1.486 56.998 55.300 0.353 0.000 1.109 248 M CB -0.300 32.541 32.600 0.402 0.000 1.342 248 M HN 0.137 nan 8.290 nan 0.000 0.405 249 L N -0.099 121.219 121.223 0.159 0.000 2.056 249 L HA -0.220 4.121 4.340 0.001 0.000 0.207 249 L C 2.200 179.152 176.870 0.137 0.000 1.078 249 L CA 0.906 55.822 54.840 0.126 0.000 0.749 249 L CB -0.774 41.302 42.059 0.028 0.000 0.901 249 L HN 0.356 nan 8.230 nan 0.000 0.433 250 N N -0.020 118.709 118.700 0.048 0.000 2.270 250 N HA -0.090 4.650 4.740 0.001 0.000 0.181 250 N C 1.934 177.456 175.510 0.020 0.000 1.016 250 N CA 1.074 54.128 53.050 0.007 0.000 0.870 250 N CB -0.164 38.265 38.487 -0.096 0.000 0.979 250 N HN 0.299 nan 8.380 nan 0.000 0.431 251 L N 0.453 121.682 121.223 0.010 0.000 2.141 251 L HA -0.038 4.303 4.340 0.001 0.000 0.209 251 L C 2.130 179.054 176.870 0.089 0.000 1.094 251 L CA 0.601 55.436 54.840 -0.008 0.000 0.763 251 L CB -0.262 41.699 42.059 -0.163 0.000 0.908 251 L HN 0.107 nan 8.230 nan 0.000 0.437 252 L N -0.156 121.164 121.223 0.162 0.000 2.109 252 L HA -0.149 4.192 4.340 0.001 0.000 0.207 252 L C 2.808 179.763 176.870 0.141 0.000 1.086 252 L CA 1.137 56.103 54.840 0.210 0.000 0.760 252 L CB -0.379 41.882 42.059 0.336 0.000 0.910 252 L HN 0.362 nan 8.230 nan 0.000 0.437 253 R N -0.320 120.268 120.500 0.147 0.000 2.200 253 R HA -0.039 4.302 4.340 0.001 0.000 0.208 253 R C 2.228 178.553 176.300 0.042 0.000 1.033 253 R CA 1.115 57.261 56.100 0.076 0.000 1.000 253 R CB -0.464 29.909 30.300 0.123 0.000 0.906 253 R HN 0.268 nan 8.270 nan 0.000 0.462 254 S N -0.255 115.474 115.700 0.050 0.000 2.453 254 S HA 0.086 4.557 4.470 0.001 0.000 0.231 254 S C 1.678 176.301 174.600 0.039 0.000 1.005 254 S CA 0.690 58.912 58.200 0.035 0.000 0.949 254 S CB -0.119 63.101 63.200 0.033 0.000 0.774 254 S HN 0.692 nan 8.310 nan 0.000 0.510 255 G N 0.631 109.462 108.800 0.052 0.000 2.195 255 G HA2 -0.223 3.737 3.960 0.001 0.000 0.246 255 G HA3 -0.223 3.737 3.960 0.001 0.000 0.246 255 G C 0.982 175.927 174.900 0.076 0.000 0.984 255 G CA 0.197 45.328 45.100 0.052 0.000 0.633 255 G HN 1.342 nan 8.290 nan 0.000 0.525 256 A N -0.307 122.568 122.820 0.091 0.000 2.172 256 A HA 0.344 4.665 4.320 0.001 0.000 0.216 256 A C 1.728 179.417 177.584 0.176 0.000 1.154 256 A CA 2.348 54.458 52.037 0.121 0.000 0.701 256 A CB -0.202 18.877 19.000 0.131 0.000 0.789 256 A HN 0.538 nan 8.150 nan 0.000 0.465 257 D N -1.704 118.808 120.400 0.186 0.000 2.597 257 D HA 0.087 4.727 4.640 0.001 0.000 0.261 257 D C -0.539 175.874 176.300 0.188 0.000 1.023 257 D CA 0.477 54.620 54.000 0.239 0.000 0.927 257 D CB 0.485 41.455 40.800 0.283 0.000 1.168 257 D HN 0.204 nan 8.370 nan 0.000 0.491 258 D N -1.307 119.187 120.400 0.156 0.000 2.613 258 D HA 0.209 4.850 4.640 0.001 0.000 0.230 258 D C -2.244 174.106 176.300 0.084 0.000 1.365 258 D CA -1.640 52.438 54.000 0.131 0.000 0.976 258 D CB 1.969 42.871 40.800 0.169 0.000 1.415 258 D HN -0.189 nan 8.370 nan 0.000 0.589 259 P HA -0.136 nan 4.420 nan 0.000 0.216 259 P C 1.066 178.371 177.300 0.009 0.000 1.150 259 P CA 0.972 64.092 63.100 0.032 0.000 0.843 259 P CB 0.376 32.093 31.700 0.029 0.000 0.787 260 E N -1.096 119.108 120.200 0.007 0.000 2.153 260 E HA -0.172 4.179 4.350 0.001 0.000 0.194 260 E C 1.816 178.387 176.600 -0.048 0.000 0.988 260 E CA 1.047 57.432 56.400 -0.026 0.000 0.811 260 E CB -0.327 29.352 29.700 -0.036 0.000 0.746 260 E HN 0.005 nan 8.360 nan 0.000 0.466 261 M N 0.257 119.847 119.600 -0.016 0.000 2.229 261 M HA -0.065 4.416 4.480 0.001 0.000 0.264 261 M C 2.310 178.544 176.300 -0.109 0.000 1.063 261 M CA 1.300 56.576 55.300 -0.040 0.000 1.114 261 M CB -0.826 31.818 32.600 0.074 0.000 1.387 261 M HN 0.256 nan 8.290 nan 0.000 0.420 262 A N 0.083 122.872 122.820 -0.052 0.000 1.898 262 A HA -0.163 4.158 4.320 0.001 0.000 0.216 262 A C 2.036 179.563 177.584 -0.095 0.000 1.181 262 A CA 1.573 53.574 52.037 -0.061 0.000 0.620 262 A CB -0.603 18.388 19.000 -0.015 0.000 0.819 262 A HN 0.559 nan 8.150 nan 0.000 0.442 263 E N -0.301 119.850 120.200 -0.082 0.000 2.110 263 E HA -0.137 4.214 4.350 0.001 0.000 0.193 263 E C 1.873 178.399 176.600 -0.122 0.000 0.988 263 E CA 1.120 57.471 56.400 -0.082 0.000 0.804 263 E CB -0.283 29.380 29.700 -0.063 0.000 0.745 263 E HN 0.686 nan 8.360 nan 0.000 0.458 264 I N 1.210 121.679 120.570 -0.168 0.000 2.179 264 I HA -0.286 3.885 4.170 0.001 0.000 0.242 264 I C 2.590 178.502 176.117 -0.342 0.000 1.088 264 I CA 0.985 62.150 61.300 -0.225 0.000 1.357 264 I CB -0.327 37.525 38.000 -0.246 0.000 1.051 264 I HN 0.090 nan 8.210 nan 0.000 0.409 265 A N 0.304 122.811 122.820 -0.522 0.000 1.908 265 A HA -0.297 4.024 4.320 0.001 0.000 0.218 265 A C 2.188 179.650 177.584 -0.203 0.000 1.181 265 A CA 2.247 53.912 52.037 -0.620 0.000 0.627 265 A CB -0.594 18.115 19.000 -0.485 0.000 0.818 265 A HN 0.424 nan 8.150 nan 0.000 0.445 266 E N 0.258 120.376 120.200 -0.137 0.000 2.047 266 E HA -0.168 4.182 4.350 0.001 0.000 0.191 266 E C 1.876 178.445 176.600 -0.051 0.000 0.987 266 E CA 1.810 58.171 56.400 -0.065 0.000 0.799 266 E CB -0.369 29.298 29.700 -0.054 0.000 0.752 266 E HN 0.706 nan 8.360 nan 0.000 0.449 267 E N -1.029 119.130 120.200 -0.068 0.000 2.204 267 E HA -0.152 4.199 4.350 0.001 0.000 0.195 267 E C 1.616 178.203 176.600 -0.022 0.000 0.990 267 E CA 1.058 57.431 56.400 -0.045 0.000 0.821 267 E CB -0.107 29.561 29.700 -0.054 0.000 0.750 267 E HN 0.299 nan 8.360 nan 0.000 0.477 268 C N 0.606 119.892 119.300 -0.023 0.000 2.697 268 C HA 0.117 4.577 4.460 0.001 0.000 0.267 268 C C 2.154 177.202 174.990 0.097 0.000 1.278 268 C CA -0.629 58.415 59.018 0.044 0.000 1.708 268 C CB -0.709 27.076 27.740 0.075 0.000 1.860 268 C HN 0.370 nan 8.230 nan 0.000 0.589 269 K N 1.242 121.682 120.400 0.068 0.000 2.020 269 K HA -0.289 4.032 4.320 0.001 0.000 0.212 269 K C 2.169 178.836 176.600 0.112 0.000 1.050 269 K CA 1.970 58.313 56.287 0.093 0.000 0.929 269 K CB -0.107 32.416 32.500 0.039 0.000 0.714 269 K HN 0.379 nan 8.250 nan 0.000 0.443 270 Q N 1.060 120.897 119.800 0.062 0.000 2.050 270 Q HA -0.203 4.137 4.340 0.001 0.000 0.202 270 Q C 1.823 177.908 176.000 0.142 0.000 0.980 270 Q CA 2.179 58.019 55.803 0.061 0.000 0.840 270 Q CB -0.163 28.582 28.738 0.011 0.000 0.898 270 Q HN 0.415 nan 8.270 nan 0.000 0.424 271 E N -1.019 119.252 120.200 0.118 0.000 2.058 271 E HA -0.236 4.114 4.350 0.001 0.000 0.194 271 E C 2.094 178.790 176.600 0.160 0.000 0.997 271 E CA 1.382 57.857 56.400 0.125 0.000 0.801 271 E CB -0.425 29.336 29.700 0.102 0.000 0.746 271 E HN 0.548 nan 8.360 nan 0.000 0.450 272 C N 0.126 119.538 119.300 0.187 0.000 2.432 272 C HA -0.180 4.280 4.460 0.001 0.000 0.277 272 C C 2.586 177.761 174.990 0.309 0.000 1.249 272 C CA 1.224 60.373 59.018 0.217 0.000 1.725 272 C CB -1.377 26.524 27.740 0.269 0.000 2.028 272 C HN 0.698 nan 8.230 nan 0.000 0.477 273 Y N 1.940 122.333 120.300 0.155 0.000 2.114 273 Y HA -0.177 4.374 4.550 0.001 0.000 0.282 273 Y C 2.201 178.175 175.900 0.123 0.000 1.165 273 Y CA 2.480 60.654 58.100 0.124 0.000 1.148 273 Y CB -0.584 37.895 38.460 0.032 0.000 0.972 273 Y HN 0.387 nan 8.280 nan 0.000 0.504 274 D N 0.117 120.698 120.400 0.302 0.000 2.219 274 D HA -0.155 4.486 4.640 0.001 0.000 0.205 274 D C 2.270 178.619 176.300 0.082 0.000 0.970 274 D CA 1.286 55.388 54.000 0.170 0.000 0.851 274 D CB -0.234 40.679 40.800 0.188 0.000 0.943 274 D HN 0.432 nan 8.370 nan 0.000 0.488 275 L N -0.403 120.869 121.223 0.082 0.000 2.056 275 L HA -0.128 4.213 4.340 0.001 0.000 0.207 275 L C 2.326 179.167 176.870 -0.048 0.000 1.078 275 L CA 0.664 55.512 54.840 0.014 0.000 0.749 275 L CB -0.290 41.750 42.059 -0.032 0.000 0.901 275 L HN -0.074 nan 8.230 nan 0.000 0.433 276 F N -0.566 119.336 119.950 -0.080 0.000 2.134 276 F HA -0.214 4.314 4.527 0.001 0.000 0.299 276 F C 2.365 178.107 175.800 -0.098 0.000 1.097 276 F CA 1.399 59.337 58.000 -0.105 0.000 1.264 276 F CB -0.540 38.361 39.000 -0.165 0.000 1.001 276 F HN -0.237 nan 8.300 nan 0.000 0.479 277 V N -0.517 119.403 119.914 0.010 0.000 2.407 277 V HA -0.312 3.808 4.120 0.001 0.000 0.248 277 V C 2.255 178.401 176.094 0.086 0.000 1.055 277 V CA 1.979 64.275 62.300 -0.007 0.000 1.049 277 V CB -0.685 31.044 31.823 -0.156 0.000 0.662 277 V HN 0.292 nan 8.190 nan 0.000 0.455 278 Q N 0.562 120.397 119.800 0.059 0.000 2.079 278 Q HA -0.120 4.221 4.340 0.001 0.000 0.200 278 Q C 2.147 178.184 176.000 0.062 0.000 0.974 278 Q CA 2.077 57.918 55.803 0.063 0.000 0.840 278 Q CB -0.525 28.244 28.738 0.053 0.000 0.898 278 Q HN 0.583 nan 8.270 nan 0.000 0.430 279 A N 0.423 123.268 122.820 0.043 0.000 1.877 279 A HA -0.097 4.224 4.320 0.001 0.000 0.216 279 A C 2.325 179.953 177.584 0.073 0.000 1.186 279 A CA 1.964 54.022 52.037 0.035 0.000 0.620 279 A CB -1.321 17.666 19.000 -0.022 0.000 0.822 279 A HN 0.541 nan 8.150 nan 0.000 0.443 280 A N -1.137 121.757 122.820 0.124 0.000 1.908 280 A HA -0.226 4.094 4.320 0.001 0.000 0.218 280 A C 2.157 179.805 177.584 0.107 0.000 1.181 280 A CA 2.229 54.347 52.037 0.136 0.000 0.627 280 A CB -0.535 18.625 19.000 0.266 0.000 0.818 280 A HN 0.531 nan 8.150 nan 0.000 0.445 281 Q N -0.157 119.719 119.800 0.125 0.000 2.084 281 Q HA -0.182 4.158 4.340 0.001 0.000 0.202 281 Q C 2.114 178.165 176.000 0.085 0.000 0.978 281 Q CA 2.193 58.060 55.803 0.106 0.000 0.844 281 Q CB -0.424 28.379 28.738 0.107 0.000 0.898 281 Q HN 0.773 nan 8.270 nan 0.000 0.426 282 Q N -0.491 119.352 119.800 0.070 0.000 2.124 282 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 282 Q C 1.854 177.890 176.000 0.060 0.000 0.977 282 Q CA 1.261 57.098 55.803 0.056 0.000 0.850 282 Q CB 0.024 28.781 28.738 0.032 0.000 0.901 282 Q HN 0.379 nan 8.270 nan 0.000 0.429 283 E N 1.023 121.253 120.200 0.049 0.000 2.106 283 E HA -0.137 4.213 4.350 0.001 0.000 0.192 283 E C 1.746 178.432 176.600 0.144 0.000 0.984 283 E CA 0.997 57.427 56.400 0.050 0.000 0.806 283 E CB 0.001 29.724 29.700 0.038 0.000 0.750 283 E HN 0.338 nan 8.360 nan 0.000 0.458 284 K N 0.730 121.200 120.400 0.117 0.000 2.026 284 K HA -0.125 4.196 4.320 0.001 0.000 0.208 284 K C 1.784 178.475 176.600 0.152 0.000 1.048 284 K CA 1.323 57.685 56.287 0.125 0.000 0.929 284 K CB -0.041 32.504 32.500 0.075 0.000 0.713 284 K HN -0.002 nan 8.250 nan 0.000 0.439 285 D N 0.344 120.825 120.400 0.135 0.000 2.182 285 D HA -0.219 4.422 4.640 0.001 0.000 0.201 285 D C 1.382 177.779 176.300 0.161 0.000 0.986 285 D CA 0.650 54.724 54.000 0.124 0.000 0.847 285 D CB -0.308 40.552 40.800 0.099 0.000 0.942 285 D HN 0.402 nan 8.370 nan 0.000 0.467 286 W N 1.992 123.281 121.300 -0.018 0.000 2.387 286 W HA -0.187 4.473 4.660 0.000 0.000 0.272 286 W C 1.768 178.297 176.519 0.016 0.000 1.224 286 W CA 1.411 58.733 57.345 -0.038 0.000 1.210 286 W CB -0.036 29.330 29.460 -0.156 0.000 1.125 286 W HN -0.040 nan 8.180 nan 0.000 0.572 287 A N 0.905 123.783 122.820 0.097 0.000 1.940 287 A HA -0.256 4.064 4.320 0.001 0.000 0.219 287 A C 1.536 179.149 177.584 0.048 0.000 1.176 287 A CA 2.211 54.318 52.037 0.116 0.000 0.631 287 A CB -0.983 18.215 19.000 0.329 0.000 0.814 287 A HN 0.274 nan 8.150 nan 0.000 0.446 288 D N -2.127 118.290 120.400 0.029 0.000 2.144 288 D HA -0.122 4.519 4.640 0.001 0.000 0.200 288 D C 1.631 177.900 176.300 -0.052 0.000 0.978 288 D CA 1.389 55.405 54.000 0.026 0.000 0.833 288 D CB -0.275 40.549 40.800 0.039 0.000 0.961 288 D HN 0.609 nan 8.370 nan 0.000 0.470 289 Y N 0.510 120.614 120.300 -0.327 0.000 2.243 289 Y HA -0.011 4.539 4.550 0.001 0.000 0.293 289 Y C 1.903 177.507 175.900 -0.494 0.000 1.124 289 Y CA 0.701 58.555 58.100 -0.410 0.000 1.159 289 Y CB -0.371 37.737 38.460 -0.586 0.000 1.008 289 Y HN -0.084 nan 8.280 nan 0.000 0.527 290 L N -0.576 120.102 121.223 -0.908 0.000 2.046 290 L HA -0.124 4.216 4.340 0.001 0.000 0.208 290 L C 0.866 177.221 176.870 -0.859 0.000 1.077 290 L CA 1.844 56.025 54.840 -1.099 0.000 0.747 290 L CB -0.656 40.581 42.059 -1.370 0.000 0.896 290 L HN 0.194 nan 8.230 nan 0.000 0.432 291 F N -0.637 119.227 119.950 -0.143 0.000 2.925 291 F HA 0.242 4.770 4.527 0.001 0.000 0.302 291 F C 1.740 177.484 175.800 -0.094 0.000 1.189 291 F CA -0.424 57.537 58.000 -0.065 0.000 1.346 291 F CB -0.347 38.630 39.000 -0.039 0.000 0.954 291 F HN 0.026 nan 8.300 nan 0.000 0.506 292 R N -0.189 120.263 120.500 -0.080 0.000 2.115 292 R HA -0.058 4.282 4.340 0.001 0.000 0.230 292 R C 0.065 176.303 176.300 -0.103 0.000 1.111 292 R CA 1.690 57.728 56.100 -0.103 0.000 0.976 292 R CB -0.331 29.852 30.300 -0.195 0.000 0.870 292 R HN 0.206 nan 8.270 nan 0.000 0.445 293 D N 0.388 120.722 120.400 -0.110 0.000 2.424 293 D HA 0.249 4.889 4.640 0.001 0.000 0.220 293 D C 0.386 176.582 176.300 -0.174 0.000 1.150 293 D CA 0.610 54.543 54.000 -0.112 0.000 0.831 293 D CB 1.081 41.827 40.800 -0.090 0.000 0.981 293 D HN 0.474 nan 8.370 nan 0.000 0.500 294 G N 0.999 109.738 108.800 -0.102 0.000 2.440 294 G HA2 0.018 3.978 3.960 0.001 0.000 0.684 294 G HA3 0.018 3.978 3.960 0.001 0.000 0.684 294 G C -0.219 174.728 174.900 0.079 0.000 1.309 294 G CA -0.316 44.672 45.100 -0.188 0.000 0.931 294 G HN 0.254 nan 8.290 nan 0.000 0.612 295 S N -0.681 115.049 115.700 0.050 0.000 2.667 295 S HA 0.909 5.379 4.470 0.001 0.000 0.292 295 S C 0.217 174.965 174.600 0.246 0.000 1.108 295 S CA 0.258 58.566 58.200 0.179 0.000 0.992 295 S CB 1.938 65.037 63.200 -0.169 0.000 1.269 295 S HN 1.768 nan 8.310 nan 0.000 0.528 296 M N 0.584 120.253 119.600 0.114 0.000 2.618 296 M HA 0.539 5.020 4.480 0.001 0.000 0.281 296 M C -1.409 174.866 176.300 -0.043 0.000 1.267 296 M CA -1.202 54.133 55.300 0.059 0.000 0.845 296 M CB 1.944 34.546 32.600 0.003 0.000 1.732 296 M HN 0.887 nan 8.290 nan 0.000 0.461 297 I N 1.341 121.866 120.570 -0.075 0.000 2.598 297 I HA 0.475 4.646 4.170 0.001 0.000 0.284 297 I C 0.879 176.914 176.117 -0.135 0.000 1.140 297 I CA 1.135 62.377 61.300 -0.097 0.000 1.420 297 I CB 0.239 38.177 38.000 -0.103 0.000 1.387 297 I HN 0.977 nan 8.210 nan 0.000 0.553 298 G N 4.790 113.536 108.800 -0.091 0.000 2.179 298 G HA2 -0.271 3.690 3.960 0.001 0.000 0.260 298 G HA3 -0.271 3.690 3.960 0.001 0.000 0.260 298 G C -0.435 174.499 174.900 0.057 0.000 0.977 298 G CA 0.344 45.414 45.100 -0.049 0.000 0.641 298 G HN 0.886 nan 8.290 nan 0.000 0.533 299 L N 0.985 122.201 121.223 -0.013 0.000 2.580 299 L HA 0.672 5.013 4.340 0.001 0.000 0.266 299 L C -0.756 175.981 176.870 -0.222 0.000 0.955 299 L CA -0.129 54.716 54.840 0.009 0.000 0.886 299 L CB 1.630 43.756 42.059 0.112 0.000 1.263 299 L HN 0.557 nan 8.230 nan 0.000 0.406 300 N N 1.572 120.012 118.700 -0.433 0.000 2.934 300 N HA 0.364 5.105 4.740 0.001 0.000 0.253 300 N C 0.067 175.062 175.510 -0.858 0.000 1.466 300 N CA -0.630 51.847 53.050 -0.954 0.000 0.858 300 N CB 0.870 39.075 38.487 -0.469 0.000 1.459 300 N HN 0.324 nan 8.380 nan 0.000 0.532 301 K N -0.506 119.402 120.400 -0.819 0.000 2.063 301 K HA -0.150 4.171 4.320 0.001 0.000 0.208 301 K C 0.365 176.927 176.600 -0.063 0.000 1.048 301 K CA 2.050 58.218 56.287 -0.197 0.000 0.928 301 K CB -0.335 32.148 32.500 -0.028 0.000 0.713 301 K HN 0.544 nan 8.250 nan 0.000 0.442 302 D N 0.245 120.585 120.400 -0.100 0.000 2.123 302 D HA -0.124 4.517 4.640 0.001 0.000 0.200 302 D C 1.953 178.246 176.300 -0.012 0.000 0.976 302 D CA 1.081 55.058 54.000 -0.039 0.000 0.831 302 D CB -0.163 40.610 40.800 -0.045 0.000 0.974 302 D HN 0.270 nan 8.370 nan 0.000 0.469 303 I N 1.034 121.589 120.570 -0.025 0.000 2.315 303 I HA -0.180 3.990 4.170 0.001 0.000 0.248 303 I C 2.183 178.351 176.117 0.085 0.000 1.117 303 I CA 0.865 62.179 61.300 0.024 0.000 1.404 303 I CB -0.030 37.985 38.000 0.025 0.000 1.071 303 I HN -0.080 nan 8.210 nan 0.000 0.419 304 L N -0.936 120.349 121.223 0.102 0.000 2.093 304 L HA -0.241 4.100 4.340 0.001 0.000 0.208 304 L C 2.614 179.586 176.870 0.170 0.000 1.085 304 L CA 1.181 56.143 54.840 0.203 0.000 0.755 304 L CB -0.795 41.439 42.059 0.291 0.000 0.904 304 L HN 0.337 nan 8.230 nan 0.000 0.435 305 C N -0.543 118.814 119.300 0.095 0.000 2.425 305 C HA -0.134 4.326 4.460 0.001 0.000 0.277 305 C C 2.891 177.867 174.990 -0.025 0.000 1.280 305 C CA 0.433 59.466 59.018 0.024 0.000 1.744 305 C CB -0.676 27.067 27.740 0.005 0.000 1.989 305 C HN 0.529 nan 8.230 nan 0.000 0.491 306 Q N -0.596 119.217 119.800 0.021 0.000 2.084 306 Q HA -0.198 4.143 4.340 0.001 0.000 0.202 306 Q C 2.002 178.056 176.000 0.090 0.000 0.978 306 Q CA 1.624 57.441 55.803 0.022 0.000 0.844 306 Q CB -0.624 28.136 28.738 0.037 0.000 0.898 306 Q HN 0.842 nan 8.270 nan 0.000 0.426 307 Y N 1.396 121.708 120.300 0.020 0.000 2.181 307 Y HA -0.192 4.359 4.550 0.001 0.000 0.288 307 Y C 2.262 178.226 175.900 0.108 0.000 1.146 307 Y CA 0.787 58.938 58.100 0.086 0.000 1.164 307 Y CB -0.300 38.205 38.460 0.074 0.000 0.982 307 Y HN -0.176 nan 8.280 nan 0.000 0.515 308 V N 0.464 120.379 119.914 0.001 0.000 2.332 308 V HA -0.326 3.795 4.120 0.001 0.000 0.248 308 V C 2.195 178.158 176.094 -0.219 0.000 1.055 308 V CA 2.392 64.627 62.300 -0.108 0.000 1.038 308 V CB -0.580 31.212 31.823 -0.052 0.000 0.651 308 V HN 0.417 nan 8.190 nan 0.000 0.450 309 E N -1.126 118.880 120.200 -0.324 0.000 2.106 309 E HA -0.231 4.119 4.350 0.001 0.000 0.192 309 E C 2.110 178.656 176.600 -0.089 0.000 0.984 309 E CA 1.488 57.580 56.400 -0.512 0.000 0.806 309 E CB -0.243 29.042 29.700 -0.691 0.000 0.750 309 E HN 0.753 nan 8.360 nan 0.000 0.458 310 Y N 1.508 121.710 120.300 -0.163 0.000 2.128 310 Y HA -0.227 4.324 4.550 0.001 0.000 0.284 310 Y C 2.074 177.881 175.900 -0.154 0.000 1.154 310 Y CA 1.564 59.598 58.100 -0.109 0.000 1.149 310 Y CB -0.241 38.172 38.460 -0.079 0.000 0.976 310 Y HN 0.004 nan 8.280 nan 0.000 0.505 311 I N -0.914 119.419 120.570 -0.395 0.000 2.353 311 I HA -0.251 3.919 4.170 0.001 0.000 0.248 311 I C 1.896 177.846 176.117 -0.279 0.000 1.119 311 I CA 1.782 62.801 61.300 -0.468 0.000 1.417 311 I CB -0.365 37.348 38.000 -0.478 0.000 1.078 311 I HN 0.279 nan 8.210 nan 0.000 0.421 312 T N 1.532 116.004 114.554 -0.136 0.000 2.720 312 T HA -0.161 4.190 4.350 0.001 0.000 0.268 312 T C 1.666 176.312 174.700 -0.089 0.000 1.037 312 T CA 1.719 63.808 62.100 -0.018 0.000 1.144 312 T CB -0.378 68.611 68.868 0.202 0.000 0.864 312 T HN 0.373 nan 8.240 nan 0.000 0.444 313 N N 1.020 119.695 118.700 -0.042 0.000 2.104 313 N HA 0.015 4.755 4.740 0.001 0.000 0.190 313 N C 1.836 177.233 175.510 -0.188 0.000 1.024 313 N CA 0.933 53.931 53.050 -0.086 0.000 0.853 313 N CB -0.470 38.006 38.487 -0.018 0.000 1.008 313 N HN 0.388 nan 8.380 nan 0.000 0.424 314 I N 0.809 121.215 120.570 -0.273 0.000 2.179 314 I HA -0.232 3.939 4.170 0.001 0.000 0.242 314 I C 2.123 178.103 176.117 -0.229 0.000 1.088 314 I CA 0.952 62.085 61.300 -0.278 0.000 1.357 314 I CB -0.029 37.736 38.000 -0.392 0.000 1.051 314 I HN 0.065 nan 8.210 nan 0.000 0.409 315 R N 0.331 120.690 120.500 -0.235 0.000 2.075 315 R HA -0.057 4.284 4.340 0.001 0.000 0.232 315 R C 2.138 178.261 176.300 -0.295 0.000 1.126 315 R CA 1.395 57.372 56.100 -0.205 0.000 0.963 315 R CB -0.780 29.446 30.300 -0.122 0.000 0.858 315 R HN 0.408 nan 8.270 nan 0.000 0.435 316 M N 0.584 119.929 119.600 -0.424 0.000 2.132 316 M HA -0.162 4.319 4.480 0.001 0.000 0.263 316 M C 2.441 178.561 176.300 -0.300 0.000 1.065 316 M CA 1.571 56.535 55.300 -0.560 0.000 1.122 316 M CB -0.309 31.930 32.600 -0.601 0.000 1.365 316 M HN 0.138 nan 8.290 nan 0.000 0.411 317 Q N 0.466 120.138 119.800 -0.213 0.000 2.124 317 Q HA -0.153 4.188 4.340 0.001 0.000 0.202 317 Q C 1.955 177.880 176.000 -0.125 0.000 0.977 317 Q CA 1.683 57.401 55.803 -0.141 0.000 0.850 317 Q CB -0.074 28.595 28.738 -0.116 0.000 0.901 317 Q HN 0.538 nan 8.270 nan 0.000 0.429 318 A N 0.147 122.883 122.820 -0.140 0.000 2.070 318 A HA -0.088 4.233 4.320 0.001 0.000 0.220 318 A C 1.667 179.190 177.584 -0.102 0.000 1.159 318 A CA 1.406 53.375 52.037 -0.114 0.000 0.656 318 A CB -0.219 18.715 19.000 -0.111 0.000 0.800 318 A HN 0.414 nan 8.150 nan 0.000 0.453 319 V N -4.680 115.170 119.914 -0.107 0.000 3.121 319 V HA 0.608 4.728 4.120 0.001 0.000 0.344 319 V C 1.015 177.087 176.094 -0.037 0.000 1.390 319 V CA 0.270 62.534 62.300 -0.061 0.000 1.177 319 V CB -0.817 30.989 31.823 -0.028 0.000 1.163 319 V HN 1.339 nan 8.190 nan 0.000 0.484 320 G N 0.870 109.636 108.800 -0.057 0.000 2.143 320 G HA2 -0.236 3.725 3.960 0.001 0.000 0.248 320 G HA3 -0.236 3.725 3.960 0.001 0.000 0.248 320 G C -0.149 174.736 174.900 -0.026 0.000 0.991 320 G CA 0.577 45.657 45.100 -0.033 0.000 0.689 320 G HN 0.603 nan 8.290 nan 0.000 0.522 321 L N 0.494 121.681 121.223 -0.060 0.000 2.360 321 L HA 0.478 4.818 4.340 0.001 0.000 0.271 321 L C 0.365 177.225 176.870 -0.017 0.000 1.057 321 L CA -1.255 53.570 54.840 -0.025 0.000 0.803 321 L CB 0.689 42.700 42.059 -0.079 0.000 1.207 321 L HN -0.018 nan 8.230 nan 0.000 0.445 322 D N 1.644 122.078 120.400 0.058 0.000 2.368 322 D HA 0.209 4.850 4.640 0.001 0.000 0.240 322 D C -0.152 176.200 176.300 0.086 0.000 1.169 322 D CA 0.063 54.094 54.000 0.052 0.000 0.906 322 D CB 0.940 41.748 40.800 0.012 0.000 1.187 322 D HN 0.223 nan 8.370 nan 0.000 0.435 323 L N 3.051 124.289 121.223 0.026 0.000 2.281 323 L HA 0.170 4.511 4.340 0.001 0.000 0.285 323 L C -1.034 175.811 176.870 -0.042 0.000 1.074 323 L CA -1.310 53.511 54.840 -0.031 0.000 0.817 323 L CB 0.927 42.973 42.059 -0.022 0.000 1.168 323 L HN 0.234 nan 8.230 nan 0.000 0.434 324 P HA 0.020 nan 4.420 nan 0.000 0.235 324 P C -0.092 176.833 177.300 -0.624 0.000 1.177 324 P CA 0.751 63.553 63.100 -0.495 0.000 0.785 324 P CB 0.325 31.384 31.700 -1.068 0.000 0.885 325 F N 0.795 120.756 119.950 0.018 0.000 2.523 325 F HA 0.352 4.879 4.527 0.001 0.000 0.329 325 F C 1.007 176.824 175.800 0.029 0.000 1.061 325 F CA -1.431 56.583 58.000 0.023 0.000 0.967 325 F CB 0.444 39.451 39.000 0.011 0.000 1.218 325 F HN -0.232 nan 8.300 nan 0.000 0.480 326 Q N 0.084 120.034 119.800 0.251 0.000 2.330 326 Q HA 0.255 4.596 4.340 0.001 0.000 0.279 326 Q C -0.640 175.447 176.000 0.145 0.000 1.024 326 Q CA -0.225 55.668 55.803 0.149 0.000 0.900 326 Q CB 0.219 29.029 28.738 0.120 0.000 1.221 326 Q HN 0.595 nan 8.270 nan 0.000 0.396 327 T N 3.555 118.173 114.554 0.107 0.000 2.901 327 T HA 0.364 4.715 4.350 0.001 0.000 0.301 327 T C -0.038 174.727 174.700 0.109 0.000 1.012 327 T CA -0.311 61.853 62.100 0.106 0.000 1.135 327 T CB 0.322 69.234 68.868 0.074 0.000 0.936 327 T HN 0.774 nan 8.240 nan 0.000 0.539 328 R N 0.405 120.992 120.500 0.146 0.000 2.752 328 R HA 0.682 5.022 4.340 0.001 0.000 0.271 328 R C -0.763 175.624 176.300 0.145 0.000 1.026 328 R CA -0.905 55.266 56.100 0.117 0.000 0.901 328 R CB 0.999 31.353 30.300 0.090 0.000 1.243 328 R HN 0.475 nan 8.270 nan 0.000 0.463 329 S N 0.459 116.189 115.700 0.049 0.000 2.603 329 S HA 0.113 4.584 4.470 0.001 0.000 0.268 329 S C -0.110 174.334 174.600 -0.260 0.000 1.317 329 S CA -0.601 57.591 58.200 -0.013 0.000 1.012 329 S CB 0.454 63.640 63.200 -0.023 0.000 0.926 329 S HN 0.606 nan 8.310 nan 0.000 0.539 330 N N 2.844 121.222 118.700 -0.537 0.000 2.365 330 N HA 0.037 4.778 4.740 0.001 0.000 0.265 330 N C -1.398 173.833 175.510 -0.465 0.000 1.288 330 N CA -1.328 51.106 53.050 -1.026 0.000 0.869 330 N CB 1.007 39.117 38.487 -0.629 0.000 1.071 330 N HN 0.412 nan 8.380 nan 0.000 0.480 331 P HA -0.021 nan 4.420 nan 0.000 0.229 331 P C 0.328 177.524 177.300 -0.173 0.000 1.160 331 P CA 0.972 63.975 63.100 -0.162 0.000 0.777 331 P CB 0.031 31.697 31.700 -0.058 0.000 0.814 332 I N -4.899 115.475 120.570 -0.327 0.000 2.925 332 I HA 0.433 4.603 4.170 0.001 0.000 0.296 332 I C -2.278 173.433 176.117 -0.676 0.000 1.413 332 I CA -2.861 58.071 61.300 -0.614 0.000 0.932 332 I CB 1.481 38.879 38.000 -1.003 0.000 1.873 332 I HN -0.364 nan 8.210 nan 0.000 0.619 333 P HA -0.190 nan 4.420 nan 0.000 0.217 333 P C 1.553 178.795 177.300 -0.097 0.000 1.148 333 P CA 1.792 64.794 63.100 -0.163 0.000 0.828 333 P CB -0.165 31.504 31.700 -0.051 0.000 0.783 334 W N -0.546 120.772 121.300 0.029 0.000 2.387 334 W HA -0.091 4.570 4.660 0.001 0.000 0.272 334 W C 1.534 178.135 176.519 0.137 0.000 1.224 334 W CA 0.241 57.625 57.345 0.064 0.000 1.210 334 W CB -1.705 27.807 29.460 0.088 0.000 1.125 334 W HN -0.016 nan 8.180 nan 0.000 0.572 335 I N 2.286 122.724 120.570 -0.220 0.000 2.830 335 I HA -0.261 3.909 4.170 0.001 0.000 0.263 335 I C 1.789 177.983 176.117 0.128 0.000 1.230 335 I CA 1.036 62.328 61.300 -0.013 0.000 1.480 335 I CB -0.296 37.445 38.000 -0.432 0.000 1.095 335 I HN -0.143 nan 8.210 nan 0.000 0.455 336 N N 0.401 119.127 118.700 0.042 0.000 2.364 336 N HA -0.149 4.592 4.740 0.001 0.000 0.183 336 N C 1.625 177.093 175.510 -0.071 0.000 1.022 336 N CA 1.528 54.593 53.050 0.025 0.000 0.883 336 N CB -0.533 37.965 38.487 0.018 0.000 0.965 336 N HN 0.329 nan 8.380 nan 0.000 0.438 337 T N -0.420 114.045 114.554 -0.149 0.000 2.833 337 T HA -0.119 4.231 4.350 0.001 0.000 0.269 337 T C 1.214 175.478 174.700 -0.727 0.000 1.054 337 T CA 1.081 62.903 62.100 -0.464 0.000 1.135 337 T CB -0.191 68.291 68.868 -0.643 0.000 0.869 337 T HN 0.466 nan 8.240 nan 0.000 0.466 338 W N 0.516 121.625 121.300 -0.317 0.000 2.872 338 W HA 0.456 5.117 4.660 0.001 0.000 0.266 338 W C 0.686 176.899 176.519 -0.510 0.000 1.276 338 W CA -0.591 56.350 57.345 -0.675 0.000 1.471 338 W CB -0.020 28.467 29.460 -1.621 0.000 1.071 338 W HN 0.112 nan 8.180 nan 0.000 0.619 339 L N 0.000 121.187 121.223 -0.061 0.000 2.949 339 L HA 0.000 4.341 4.340 0.001 0.000 0.249 339 L CA 0.000 54.868 54.840 0.047 0.000 0.813 339 L CB 0.000 42.200 42.059 0.235 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502