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 2fjk_1_C DATA FIRST_RESID 2 DATA SEQUENCE LVTGLEILRK ARAEGYGVGA FNTNNXEFTQ AILEAAEEXK SPVILALSEG DATA SEQUENCE AXKYGGRALT RXVVALAQEA RVPVAVHLDH GSSYESVLKA LREGFTSVXI DATA SEQUENCE DKSHEDFETN VRETKRVVEA AHAVGVTVEA ELGRLAGIEX XXXXXEKDAL DATA SEQUENCE LTNPEEARIF XERTGADYLA VAIGTSHGAY KGKGRPFIDH PRLARIAKLV DATA SEQUENCE PAPLVLHGAS AVPQELVERF RAAGGEIGEA SGIHPEDIKK AISLGIAKIN DATA SEQUENCE TDTDLRLAFT ALVRETLGKN PKEFDPRKYL GPAREAVKEV VKSRXELFGS DATA SEQUENCE VGRA 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.891 176.870 0.035 0.000 1.165 2 L CA 0.000 54.855 54.840 0.025 0.000 0.813 2 L CB 0.000 42.075 42.059 0.026 0.000 0.961 3 V N 0.526 120.468 119.914 0.046 0.000 3.159 3 V HA 0.931 5.051 4.120 -0.000 0.000 0.308 3 V C 0.014 176.163 176.094 0.091 0.000 1.190 3 V CA 0.021 62.355 62.300 0.057 0.000 1.037 3 V CB 1.894 33.746 31.823 0.047 0.000 1.060 3 V HN 0.989 nan 8.190 nan 0.000 0.437 4 T N -0.490 114.124 114.554 0.100 0.000 2.788 4 T HA 0.497 4.847 4.350 -0.000 0.000 0.287 4 T C 1.376 176.203 174.700 0.212 0.000 1.007 4 T CA 0.287 62.476 62.100 0.148 0.000 1.005 4 T CB 0.910 69.847 68.868 0.115 0.000 1.012 4 T HN 1.580 nan 8.240 nan 0.000 0.530 5 G N -0.319 108.693 108.800 0.352 0.000 2.418 5 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.217 5 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.217 5 G C 1.400 176.324 174.900 0.039 0.000 1.158 5 G CA 0.647 45.934 45.100 0.313 0.000 0.771 5 G HN 0.783 nan 8.290 nan 0.000 0.545 6 L N 0.138 121.474 121.223 0.187 0.000 2.081 6 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 6 L C 2.804 179.705 176.870 0.052 0.000 1.080 6 L CA 1.773 56.704 54.840 0.152 0.000 0.754 6 L CB -0.266 41.924 42.059 0.219 0.000 0.893 6 L HN 0.342 nan 8.230 nan 0.000 0.433 7 E N 0.273 120.504 120.200 0.051 0.000 2.021 7 E HA -0.294 4.056 4.350 -0.000 0.000 0.200 7 E C 2.150 178.759 176.600 0.014 0.000 1.015 7 E CA 2.235 58.654 56.400 0.031 0.000 0.824 7 E CB -0.398 29.325 29.700 0.038 0.000 0.762 7 E HN 0.769 nan 8.360 nan 0.000 0.454 8 I N -1.043 119.533 120.570 0.010 0.000 2.439 8 I HA -0.170 4.000 4.170 -0.000 0.000 0.251 8 I C 2.211 178.304 176.117 -0.041 0.000 1.139 8 I CA 1.099 62.406 61.300 0.012 0.000 1.438 8 I CB -0.345 37.671 38.000 0.025 0.000 1.085 8 I HN 0.017 nan 8.210 nan 0.000 0.427 9 L N 0.862 122.026 121.223 -0.098 0.000 2.093 9 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 9 L C 2.964 179.750 176.870 -0.140 0.000 1.085 9 L CA 1.339 56.080 54.840 -0.165 0.000 0.755 9 L CB -0.639 41.254 42.059 -0.276 0.000 0.904 9 L HN 0.273 nan 8.230 nan 0.000 0.435 10 R N 0.868 121.321 120.500 -0.079 0.000 2.081 10 R HA -0.210 4.130 4.340 -0.000 0.000 0.235 10 R C 2.393 178.637 176.300 -0.093 0.000 1.131 10 R CA 1.628 57.693 56.100 -0.059 0.000 0.960 10 R CB -0.080 30.211 30.300 -0.015 0.000 0.856 10 R HN 0.182 nan 8.270 nan 0.000 0.436 11 K N -0.117 120.232 120.400 -0.085 0.000 2.057 11 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 11 K C 1.929 178.363 176.600 -0.277 0.000 1.049 11 K CA 1.416 57.650 56.287 -0.087 0.000 0.931 11 K CB -0.180 32.326 32.500 0.010 0.000 0.714 11 K HN 0.259 nan 8.250 nan 0.000 0.440 12 A N 1.676 124.224 122.820 -0.454 0.000 1.865 12 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 12 A C 2.163 179.340 177.584 -0.679 0.000 1.191 12 A CA 1.935 53.337 52.037 -1.058 0.000 0.623 12 A CB -0.670 17.944 19.000 -0.645 0.000 0.826 12 A HN 0.464 nan 8.150 nan 0.000 0.444 13 R N -0.427 119.863 120.500 -0.349 0.000 2.096 13 R HA -0.051 4.288 4.340 -0.000 0.000 0.235 13 R C 2.213 178.414 176.300 -0.164 0.000 1.127 13 R CA 1.592 57.564 56.100 -0.214 0.000 0.968 13 R CB -0.440 29.784 30.300 -0.128 0.000 0.861 13 R HN 0.419 nan 8.270 nan 0.000 0.440 14 A N 0.928 123.659 122.820 -0.149 0.000 1.873 14 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 14 A C 1.815 179.352 177.584 -0.079 0.000 1.186 14 A CA 1.565 53.550 52.037 -0.087 0.000 0.616 14 A CB -0.374 18.591 19.000 -0.058 0.000 0.823 14 A HN 0.534 nan 8.150 nan 0.000 0.442 15 E N -1.585 118.544 120.200 -0.119 0.000 2.427 15 E HA 0.199 4.549 4.350 -0.000 0.000 0.196 15 E C 1.100 177.698 176.600 -0.004 0.000 1.028 15 E CA 0.330 56.718 56.400 -0.021 0.000 0.864 15 E CB -0.123 29.641 29.700 0.107 0.000 0.813 15 E HN 0.780 nan 8.360 nan 0.000 0.514 16 G N 0.918 109.652 108.800 -0.109 0.000 2.132 16 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.234 16 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.234 16 G C -0.171 174.748 174.900 0.032 0.000 0.989 16 G CA 0.542 45.620 45.100 -0.036 0.000 0.676 16 G HN 0.347 nan 8.290 nan 0.000 0.522 17 Y N -1.257 119.044 120.300 0.003 0.000 2.686 17 Y HA 0.862 5.412 4.550 -0.000 0.000 0.330 17 Y C 0.525 176.417 175.900 -0.013 0.000 1.082 17 Y CA -1.688 56.421 58.100 0.015 0.000 1.158 17 Y CB 0.799 39.278 38.460 0.032 0.000 1.333 17 Y HN 0.551 nan 8.280 nan 0.000 0.519 18 G N -0.037 108.939 108.800 0.293 0.000 2.481 18 G HA2 0.574 4.533 3.960 -0.000 0.000 0.315 18 G HA3 0.574 4.533 3.960 -0.000 0.000 0.315 18 G C -2.001 173.016 174.900 0.194 0.000 1.231 18 G CA -1.069 44.068 45.100 0.062 0.000 0.968 18 G HN 0.619 nan 8.290 nan 0.000 0.482 19 V N 0.629 120.554 119.914 0.018 0.000 2.435 19 V HA 0.665 4.785 4.120 -0.000 0.000 0.290 19 V C 0.984 177.028 176.094 -0.083 0.000 1.030 19 V CA -0.492 61.849 62.300 0.068 0.000 0.881 19 V CB 1.403 33.242 31.823 0.028 0.000 0.983 19 V HN 0.947 nan 8.190 nan 0.000 0.445 20 G N 3.105 111.974 108.800 0.115 0.000 2.390 20 G HA2 0.563 4.523 3.960 -0.000 0.000 0.270 20 G HA3 0.563 4.523 3.960 -0.000 0.000 0.270 20 G C -0.183 174.483 174.900 -0.390 0.000 1.211 20 G CA 0.022 45.045 45.100 -0.128 0.000 0.842 20 G HN 1.119 nan 8.290 nan 0.000 0.519 21 A N 1.962 124.394 122.820 -0.647 0.000 2.304 21 A HA 0.781 5.101 4.320 -0.000 0.000 0.314 21 A C -1.086 176.138 177.584 -0.601 0.000 1.187 21 A CA -0.609 51.169 52.037 -0.432 0.000 0.810 21 A CB 0.627 19.433 19.000 -0.323 0.000 1.183 21 A HN 0.555 nan 8.150 nan 0.000 0.487 22 F N 1.311 121.273 119.950 0.020 0.000 2.482 22 F HA 0.366 4.893 4.527 -0.000 0.000 0.331 22 F C 0.295 176.123 175.800 0.046 0.000 1.115 22 F CA -0.727 57.306 58.000 0.054 0.000 0.955 22 F CB 1.848 40.889 39.000 0.068 0.000 1.136 22 F HN 0.568 nan 8.300 nan 0.000 0.452 23 N N 1.057 119.868 118.700 0.186 0.000 2.513 23 N HA 0.442 5.182 4.740 -0.000 0.000 0.268 23 N C -0.677 174.887 175.510 0.090 0.000 1.180 23 N CA 0.174 53.282 53.050 0.097 0.000 0.948 23 N CB 0.828 39.331 38.487 0.027 0.000 1.083 23 N HN 0.526 nan 8.380 nan 0.000 0.455 24 T N 0.901 115.468 114.554 0.022 0.000 2.900 24 T HA 0.421 4.771 4.350 -0.000 0.000 0.295 24 T C 0.313 174.939 174.700 -0.123 0.000 1.044 24 T CA -0.737 61.345 62.100 -0.030 0.000 0.995 24 T CB 1.240 70.159 68.868 0.085 0.000 1.072 24 T HN 0.459 nan 8.240 nan 0.000 0.473 25 N N 1.252 119.801 118.700 -0.251 0.000 2.145 25 N HA 0.102 4.842 4.740 -0.000 0.000 0.219 25 N C -0.283 175.272 175.510 0.076 0.000 1.266 25 N CA 0.001 52.990 53.050 -0.102 0.000 0.902 25 N CB 0.830 39.148 38.487 -0.282 0.000 1.078 25 N HN 0.750 nan 8.380 nan 0.000 0.513 29 F N 1.709 121.630 119.950 -0.047 0.000 2.134 29 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 29 F C 2.304 178.082 175.800 -0.037 0.000 1.097 29 F CA 2.027 59.989 58.000 -0.063 0.000 1.264 29 F CB -0.487 38.447 39.000 -0.110 0.000 1.001 29 F HN 0.038 nan 8.300 nan 0.000 0.479 30 T N -0.662 113.991 114.554 0.165 0.000 2.746 30 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 30 T C 1.904 176.622 174.700 0.030 0.000 1.039 30 T CA 1.476 63.624 62.100 0.081 0.000 1.142 30 T CB -0.320 68.584 68.868 0.059 0.000 0.866 30 T HN 0.326 nan 8.240 nan 0.000 0.444 31 Q N 0.562 120.377 119.800 0.024 0.000 2.079 31 Q HA 0.013 4.353 4.340 -0.000 0.000 0.200 31 Q C 2.777 178.753 176.000 -0.040 0.000 0.974 31 Q CA 1.353 57.152 55.803 -0.006 0.000 0.840 31 Q CB -0.324 28.414 28.738 0.001 0.000 0.898 31 Q HN 0.552 nan 8.270 nan 0.000 0.430 32 A N 1.018 123.802 122.820 -0.060 0.000 1.902 32 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 32 A C 2.052 179.547 177.584 -0.149 0.000 1.181 32 A CA 1.273 53.241 52.037 -0.115 0.000 0.623 32 A CB -0.679 18.218 19.000 -0.172 0.000 0.818 32 A HN 0.306 nan 8.150 nan 0.000 0.443 33 I N -0.440 120.047 120.570 -0.138 0.000 2.179 33 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 33 I C 2.385 178.417 176.117 -0.142 0.000 1.088 33 I CA 1.167 62.345 61.300 -0.202 0.000 1.357 33 I CB -0.417 37.522 38.000 -0.100 0.000 1.051 33 I HN 0.269 nan 8.210 nan 0.000 0.409 34 L N 0.273 121.454 121.223 -0.071 0.000 2.093 34 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 34 L C 2.512 179.347 176.870 -0.059 0.000 1.085 34 L CA 1.388 56.199 54.840 -0.048 0.000 0.755 34 L CB -0.581 41.463 42.059 -0.025 0.000 0.904 34 L HN 0.273 nan 8.230 nan 0.000 0.435 35 E N 0.214 120.373 120.200 -0.067 0.000 2.106 35 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 35 E C 2.321 178.872 176.600 -0.081 0.000 0.984 35 E CA 1.083 57.444 56.400 -0.065 0.000 0.806 35 E CB -0.114 29.548 29.700 -0.064 0.000 0.750 35 E HN 0.487 nan 8.360 nan 0.000 0.458 36 A N 1.564 124.315 122.820 -0.115 0.000 1.877 36 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 36 A C 2.408 179.929 177.584 -0.105 0.000 1.186 36 A CA 1.787 53.743 52.037 -0.134 0.000 0.620 36 A CB -0.692 18.179 19.000 -0.215 0.000 0.822 36 A HN 0.300 nan 8.150 nan 0.000 0.443 37 A N -0.640 122.123 122.820 -0.095 0.000 1.972 37 A HA -0.135 4.184 4.320 -0.000 0.000 0.219 37 A C 1.968 179.528 177.584 -0.041 0.000 1.169 37 A CA 1.650 53.657 52.037 -0.051 0.000 0.635 37 A CB -0.364 18.623 19.000 -0.022 0.000 0.810 37 A HN 0.515 nan 8.150 nan 0.000 0.446 38 E N 0.663 120.836 120.200 -0.044 0.000 2.028 38 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 38 E C 0.819 177.395 176.600 -0.040 0.000 0.984 38 E CA 0.488 56.867 56.400 -0.036 0.000 0.800 38 E CB -0.314 29.366 29.700 -0.033 0.000 0.758 38 E HN 0.763 nan 8.360 nan 0.000 0.448 42 S N 1.725 117.404 115.700 -0.034 0.000 2.536 42 S HA 0.723 5.193 4.470 -0.000 0.000 0.298 42 S C -2.712 171.890 174.600 0.004 0.000 1.083 42 S CA -1.479 56.704 58.200 -0.028 0.000 0.995 42 S CB 1.682 64.872 63.200 -0.017 0.000 1.058 42 S HN -0.003 nan 8.310 nan 0.000 0.488 43 P HA 0.447 nan 4.420 nan 0.000 0.276 43 P C -1.089 176.253 177.300 0.069 0.000 1.252 43 P CA -0.469 62.656 63.100 0.041 0.000 0.802 43 P CB 1.220 32.955 31.700 0.058 0.000 1.035 44 V N 1.729 121.679 119.914 0.060 0.000 3.178 44 V HA 0.492 4.612 4.120 -0.000 0.000 0.302 44 V C -1.230 174.880 176.094 0.028 0.000 1.262 44 V CA -0.998 61.365 62.300 0.104 0.000 1.030 44 V CB 2.269 34.177 31.823 0.142 0.000 1.074 44 V HN 0.333 nan 8.190 nan 0.000 0.438 45 I N 4.732 125.306 120.570 0.006 0.000 2.433 45 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 45 I C -0.755 175.339 176.117 -0.038 0.000 1.001 45 I CA -0.577 60.639 61.300 -0.139 0.000 1.119 45 I CB 1.888 39.659 38.000 -0.382 0.000 1.289 45 I HN 0.378 nan 8.210 nan 0.000 0.438 46 L N 6.138 127.327 121.223 -0.057 0.000 2.255 46 L HA 0.557 4.896 4.340 -0.000 0.000 0.289 46 L C 0.277 177.121 176.870 -0.043 0.000 1.046 46 L CA -0.326 54.508 54.840 -0.010 0.000 0.816 46 L CB 1.142 43.177 42.059 -0.040 0.000 1.197 46 L HN 0.665 nan 8.230 nan 0.000 0.427 47 A N 5.365 128.194 122.820 0.014 0.000 2.290 47 A HA 0.777 5.096 4.320 -0.000 0.000 0.310 47 A C -0.838 176.788 177.584 0.071 0.000 1.202 47 A CA -0.404 51.663 52.037 0.049 0.000 0.837 47 A CB 0.697 19.732 19.000 0.059 0.000 1.139 47 A HN 0.560 nan 8.150 nan 0.000 0.509 48 L N 2.403 123.700 121.223 0.124 0.000 2.376 48 L HA 0.436 4.776 4.340 -0.000 0.000 0.275 48 L C 0.679 177.671 176.870 0.203 0.000 0.987 48 L CA 0.086 55.022 54.840 0.161 0.000 0.828 48 L CB 2.012 44.207 42.059 0.227 0.000 1.249 48 L HN 0.820 nan 8.230 nan 0.000 0.409 49 S N 0.866 116.648 115.700 0.137 0.000 2.681 49 S HA 0.351 4.821 4.470 -0.000 0.000 0.270 49 S C 0.847 175.513 174.600 0.110 0.000 1.209 49 S CA -0.617 57.660 58.200 0.129 0.000 0.988 49 S CB 0.906 64.155 63.200 0.081 0.000 1.006 49 S HN 0.658 nan 8.310 nan 0.000 0.558 50 E N 0.679 120.931 120.200 0.088 0.000 2.153 50 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 50 E C 2.079 178.712 176.600 0.054 0.000 0.988 50 E CA 0.998 57.434 56.400 0.060 0.000 0.811 50 E CB -0.716 29.011 29.700 0.044 0.000 0.746 50 E HN 0.871 nan 8.360 nan 0.000 0.466 51 G N 1.782 110.609 108.800 0.044 0.000 2.418 51 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 51 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 51 G C 0.882 175.825 174.900 0.071 0.000 1.158 51 G CA 0.691 45.812 45.100 0.035 0.000 0.771 51 G HN 0.363 nan 8.290 nan 0.000 0.545 55 Y N 1.045 121.341 120.300 -0.006 0.000 2.145 55 Y HA 0.134 4.684 4.550 -0.000 0.000 0.286 55 Y C 1.770 177.666 175.900 -0.007 0.000 1.145 55 Y CA 2.726 60.818 58.100 -0.013 0.000 1.148 55 Y CB -0.410 38.030 38.460 -0.034 0.000 0.981 55 Y HN 0.208 nan 8.280 nan 0.000 0.507 56 G N -0.861 107.920 108.800 -0.032 0.000 2.551 56 G HA2 0.278 4.238 3.960 -0.000 0.000 0.216 56 G HA3 0.278 4.238 3.960 -0.000 0.000 0.216 56 G C 1.044 175.899 174.900 -0.075 0.000 1.137 56 G CA 0.521 45.556 45.100 -0.107 0.000 0.798 56 G HN 0.895 nan 8.290 nan 0.000 0.536 57 G N 0.197 108.981 108.800 -0.027 0.000 2.598 57 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.269 57 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.269 57 G C 0.955 175.860 174.900 0.009 0.000 1.289 57 G CA 0.594 45.684 45.100 -0.016 0.000 0.926 57 G HN 0.550 nan 8.290 nan 0.000 0.567 58 R N 0.169 120.671 120.500 0.004 0.000 2.148 58 R HA 0.129 4.469 4.340 -0.000 0.000 0.227 58 R C 3.045 179.357 176.300 0.020 0.000 1.103 58 R CA 2.163 58.274 56.100 0.019 0.000 0.983 58 R CB -0.636 29.669 30.300 0.009 0.000 0.874 58 R HN 0.949 nan 8.270 nan 0.000 0.451 59 A N 1.210 124.030 122.820 -0.000 0.000 1.883 59 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 59 A C 1.994 179.585 177.584 0.012 0.000 1.186 59 A CA 1.363 53.398 52.037 -0.003 0.000 0.624 59 A CB -0.615 18.369 19.000 -0.027 0.000 0.822 59 A HN 0.386 nan 8.150 nan 0.000 0.444 60 L N 0.365 121.597 121.223 0.014 0.000 2.005 60 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 60 L C 2.802 179.710 176.870 0.063 0.000 1.072 60 L CA 3.112 57.974 54.840 0.036 0.000 0.744 60 L CB -1.159 40.927 42.059 0.045 0.000 0.895 60 L HN 0.585 nan 8.230 nan 0.000 0.433 61 T N -2.003 112.613 114.554 0.103 0.000 2.720 61 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 61 T C 1.450 176.221 174.700 0.117 0.000 1.037 61 T CA 0.668 62.871 62.100 0.172 0.000 1.144 61 T CB -0.523 68.501 68.868 0.259 0.000 0.864 61 T HN 0.335 nan 8.240 nan 0.000 0.444 65 V N 1.237 121.137 119.914 -0.024 0.000 2.307 65 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 65 V C 2.748 178.844 176.094 0.004 0.000 1.045 65 V CA 2.750 65.043 62.300 -0.011 0.000 1.024 65 V CB -0.821 31.022 31.823 0.033 0.000 0.651 65 V HN 0.602 nan 8.190 nan 0.000 0.449 66 A N -0.131 122.695 122.820 0.011 0.000 1.877 66 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 66 A C 2.211 179.798 177.584 0.006 0.000 1.186 66 A CA 1.812 53.856 52.037 0.011 0.000 0.620 66 A CB -0.585 18.423 19.000 0.013 0.000 0.822 66 A HN 0.497 nan 8.150 nan 0.000 0.443 67 L N -0.888 120.336 121.223 0.002 0.000 2.141 67 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 67 L C 3.063 179.932 176.870 -0.003 0.000 1.094 67 L CA 0.893 55.732 54.840 -0.000 0.000 0.763 67 L CB -0.580 41.479 42.059 0.000 0.000 0.908 67 L HN 0.460 nan 8.230 nan 0.000 0.437 68 A N -0.205 122.611 122.820 -0.007 0.000 1.902 68 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 68 A C 2.230 179.815 177.584 0.001 0.000 1.181 68 A CA 1.466 53.499 52.037 -0.007 0.000 0.623 68 A CB -0.400 18.589 19.000 -0.017 0.000 0.818 68 A HN 0.460 nan 8.150 nan 0.000 0.443 69 Q N -0.548 119.254 119.800 0.004 0.000 2.084 69 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 69 Q C 1.952 177.956 176.000 0.006 0.000 0.978 69 Q CA 1.387 57.195 55.803 0.009 0.000 0.844 69 Q CB -0.174 28.571 28.738 0.012 0.000 0.898 69 Q HN 0.644 nan 8.270 nan 0.000 0.426 70 E N 0.918 121.121 120.200 0.004 0.000 2.110 70 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 70 E C 0.699 177.298 176.600 -0.000 0.000 0.988 70 E CA 0.564 56.965 56.400 0.002 0.000 0.804 70 E CB -0.247 29.454 29.700 0.001 0.000 0.745 70 E HN 0.274 nan 8.360 nan 0.000 0.458 71 A N 1.921 124.741 122.820 -0.002 0.000 2.586 71 A HA -0.050 4.270 4.320 -0.000 0.000 0.231 71 A C 0.880 178.463 177.584 -0.002 0.000 1.055 71 A CA 0.220 52.255 52.037 -0.004 0.000 0.756 71 A CB 0.267 19.265 19.000 -0.004 0.000 0.988 71 A HN 0.012 nan 8.150 nan 0.000 0.509 72 R N 0.653 121.150 120.500 -0.005 0.000 2.391 72 R HA 0.251 4.591 4.340 -0.000 0.000 0.249 72 R C -0.298 176.000 176.300 -0.003 0.000 0.957 72 R CA 0.203 56.300 56.100 -0.004 0.000 1.093 72 R CB -0.776 29.519 30.300 -0.007 0.000 1.156 72 R HN 0.434 nan 8.270 nan 0.000 0.526 73 V N 0.908 120.821 119.914 -0.002 0.000 3.078 73 V HA 0.456 4.576 4.120 -0.000 0.000 0.311 73 V C -2.555 173.544 176.094 0.007 0.000 1.138 73 V CA -2.736 59.564 62.300 0.001 0.000 1.007 73 V CB 2.955 34.776 31.823 -0.003 0.000 1.045 73 V HN -0.012 nan 8.190 nan 0.000 0.432 74 P HA 0.248 nan 4.420 nan 0.000 0.267 74 P C -1.415 175.894 177.300 0.016 0.000 1.209 74 P CA 0.278 63.389 63.100 0.019 0.000 0.763 74 P CB 0.507 32.223 31.700 0.027 0.000 0.816 75 V N 3.336 123.258 119.914 0.013 0.000 2.525 75 V HA 0.674 4.794 4.120 -0.000 0.000 0.299 75 V C 0.050 176.148 176.094 0.007 0.000 1.034 75 V CA -0.742 61.561 62.300 0.005 0.000 0.863 75 V CB 1.793 33.616 31.823 0.000 0.000 0.999 75 V HN 0.596 nan 8.190 nan 0.000 0.423 76 A N 4.255 127.068 122.820 -0.012 0.000 2.320 76 A HA 0.930 5.250 4.320 -0.000 0.000 0.334 76 A C -0.836 176.746 177.584 -0.003 0.000 1.147 76 A CA -0.636 51.423 52.037 0.037 0.000 0.820 76 A CB 1.834 20.886 19.000 0.087 0.000 1.218 76 A HN 0.744 nan 8.150 nan 0.000 0.482 77 V N 3.162 123.121 119.914 0.076 0.000 2.349 77 V HA 0.316 4.436 4.120 -0.000 0.000 0.284 77 V C -0.440 175.697 176.094 0.072 0.000 1.014 77 V CA -0.319 61.919 62.300 -0.103 0.000 0.826 77 V CB 0.467 32.077 31.823 -0.355 0.000 1.009 77 V HN 0.952 nan 8.190 nan 0.000 0.431 78 H N 3.626 122.639 119.070 -0.094 0.000 2.502 78 H HA 0.557 5.113 4.556 -0.000 0.000 0.338 78 H C -0.684 174.782 175.328 0.230 0.000 1.155 78 H CA -1.053 55.057 56.048 0.103 0.000 1.237 78 H CB 2.762 32.593 29.762 0.115 0.000 1.534 78 H HN 0.442 nan 8.280 nan 0.000 0.523 79 L N 1.741 123.256 121.223 0.486 0.000 2.357 79 L HA 0.241 4.580 4.340 -0.000 0.000 0.273 79 L C -0.524 176.499 176.870 0.257 0.000 1.080 79 L CA -0.116 54.983 54.840 0.433 0.000 0.803 79 L CB 1.198 43.389 42.059 0.219 0.000 1.174 79 L HN 0.642 nan 8.230 nan 0.000 0.443 80 D N 1.440 121.961 120.400 0.202 0.000 2.498 80 D HA 0.380 5.020 4.640 -0.000 0.000 0.247 80 D C -0.822 175.532 176.300 0.091 0.000 1.070 80 D CA 0.085 54.147 54.000 0.104 0.000 0.842 80 D CB 0.620 41.538 40.800 0.198 0.000 1.361 80 D HN 0.695 nan 8.370 nan 0.000 0.484 81 H N 0.969 120.072 119.070 0.055 0.000 2.592 81 H HA -0.106 4.450 4.556 -0.000 0.000 0.323 81 H C 0.656 176.008 175.328 0.040 0.000 1.117 81 H CA 0.747 56.810 56.048 0.025 0.000 1.120 81 H CB -1.137 28.634 29.762 0.015 0.000 1.561 81 H HN 0.427 nan 8.280 nan 0.000 0.409 82 G N 0.416 109.276 108.800 0.101 0.000 2.380 82 G HA2 0.261 4.221 3.960 -0.000 0.000 0.242 82 G HA3 0.261 4.221 3.960 -0.000 0.000 0.242 82 G C 0.965 175.914 174.900 0.082 0.000 1.298 82 G CA -0.070 45.071 45.100 0.068 0.000 0.878 82 G HN 0.543 nan 8.290 nan 0.000 0.542 83 S N -0.394 115.346 115.700 0.067 0.000 2.575 83 S HA 0.332 4.802 4.470 -0.000 0.000 0.215 83 S C 0.917 175.561 174.600 0.075 0.000 0.966 83 S CA 0.455 58.702 58.200 0.077 0.000 0.911 83 S CB -0.173 63.059 63.200 0.054 0.000 0.780 83 S HN 1.460 nan 8.310 nan 0.000 0.514 84 S N -1.026 114.708 115.700 0.058 0.000 2.615 84 S HA 0.430 4.899 4.470 -0.000 0.000 0.268 84 S C -0.047 174.600 174.600 0.079 0.000 1.146 84 S CA -0.685 57.559 58.200 0.074 0.000 0.818 84 S CB 0.065 63.303 63.200 0.064 0.000 1.111 84 S HN 0.044 nan 8.310 nan 0.000 0.465 85 Y N 1.572 121.859 120.300 -0.022 0.000 2.145 85 Y HA -0.043 4.507 4.550 -0.000 0.000 0.286 85 Y C 2.052 177.929 175.900 -0.039 0.000 1.145 85 Y CA 2.604 60.683 58.100 -0.035 0.000 1.148 85 Y CB -0.535 37.904 38.460 -0.036 0.000 0.981 85 Y HN 0.856 nan 8.280 nan 0.000 0.507 86 E N -0.587 119.610 120.200 -0.004 0.000 2.118 86 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 86 E C 2.535 179.056 176.600 -0.132 0.000 0.992 86 E CA 1.434 57.783 56.400 -0.086 0.000 0.804 86 E CB -0.594 29.103 29.700 -0.004 0.000 0.741 86 E HN 0.330 nan 8.360 nan 0.000 0.458 87 S N -0.433 115.213 115.700 -0.090 0.000 2.355 87 S HA -0.126 4.344 4.470 -0.000 0.000 0.222 87 S C 2.018 176.519 174.600 -0.164 0.000 1.031 87 S CA 1.028 59.168 58.200 -0.100 0.000 0.993 87 S CB -0.235 62.938 63.200 -0.046 0.000 0.859 87 S HN 0.115 nan 8.310 nan 0.000 0.453 88 V N 2.300 122.110 119.914 -0.175 0.000 2.407 88 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 88 V C 2.342 178.267 176.094 -0.282 0.000 1.055 88 V CA 1.686 63.859 62.300 -0.211 0.000 1.049 88 V CB -0.649 31.062 31.823 -0.187 0.000 0.662 88 V HN 0.479 nan 8.190 nan 0.000 0.455 89 L N -0.628 120.381 121.223 -0.358 0.000 2.046 89 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 89 L C 2.606 179.335 176.870 -0.234 0.000 1.077 89 L CA 1.720 56.363 54.840 -0.328 0.000 0.747 89 L CB -0.625 41.217 42.059 -0.361 0.000 0.896 89 L HN 0.308 nan 8.230 nan 0.000 0.432 90 K N 0.076 120.344 120.400 -0.221 0.000 2.057 90 K HA -0.151 4.168 4.320 -0.000 0.000 0.207 90 K C 2.216 178.640 176.600 -0.294 0.000 1.049 90 K CA 1.384 57.549 56.287 -0.204 0.000 0.931 90 K CB -0.251 32.146 32.500 -0.172 0.000 0.714 90 K HN 0.274 nan 8.250 nan 0.000 0.440 91 A N 1.391 123.961 122.820 -0.417 0.000 1.972 91 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 91 A C 2.084 179.413 177.584 -0.426 0.000 1.169 91 A CA 1.225 52.807 52.037 -0.758 0.000 0.635 91 A CB -0.546 18.004 19.000 -0.750 0.000 0.810 91 A HN 0.155 nan 8.150 nan 0.000 0.446 92 L N -1.384 119.704 121.223 -0.226 0.000 2.072 92 L HA -0.131 4.208 4.340 -0.000 0.000 0.205 92 L C 2.716 179.547 176.870 -0.065 0.000 1.079 92 L CA 1.501 56.283 54.840 -0.096 0.000 0.752 92 L CB -0.459 41.541 42.059 -0.099 0.000 0.906 92 L HN 0.379 nan 8.230 nan 0.000 0.436 93 R N 0.952 121.391 120.500 -0.103 0.000 2.091 93 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 93 R C 1.754 178.039 176.300 -0.025 0.000 1.136 93 R CA 1.437 57.499 56.100 -0.063 0.000 0.959 93 R CB -0.278 29.974 30.300 -0.080 0.000 0.856 93 R HN 0.188 nan 8.270 nan 0.000 0.437 94 E N -0.482 119.692 120.200 -0.043 0.000 2.485 94 E HA 0.130 4.480 4.350 -0.000 0.000 0.194 94 E C 0.709 177.439 176.600 0.216 0.000 1.098 94 E CA 0.746 57.187 56.400 0.067 0.000 0.878 94 E CB -0.008 29.733 29.700 0.069 0.000 0.939 94 E HN 0.587 nan 8.360 nan 0.000 0.503 95 G N 0.938 109.849 108.800 0.183 0.000 2.132 95 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.234 95 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.234 95 G C -0.002 175.088 174.900 0.317 0.000 0.989 95 G CA -0.312 44.912 45.100 0.206 0.000 0.676 95 G HN 0.147 nan 8.290 nan 0.000 0.522 96 F N 0.986 120.952 119.950 0.026 0.000 2.496 96 F HA 0.433 4.960 4.527 0.000 0.000 0.344 96 F C 2.040 177.865 175.800 0.042 0.000 1.155 96 F CA 0.506 58.533 58.000 0.045 0.000 1.302 96 F CB 1.053 40.075 39.000 0.037 0.000 1.159 96 F HN 0.142 nan 8.300 nan 0.000 0.595 97 T N -2.752 111.922 114.554 0.201 0.000 3.069 97 T HA 0.271 4.620 4.350 -0.000 0.000 0.252 97 T C 0.249 174.994 174.700 0.075 0.000 1.053 97 T CA 0.277 62.458 62.100 0.136 0.000 0.964 97 T CB -0.053 68.891 68.868 0.127 0.000 1.005 97 T HN 0.455 nan 8.240 nan 0.000 0.532 98 S N -0.418 115.287 115.700 0.009 0.000 2.535 98 S HA 0.664 5.134 4.470 -0.000 0.000 0.272 98 S C -1.400 173.145 174.600 -0.092 0.000 1.149 98 S CA -0.439 57.614 58.200 -0.246 0.000 0.888 98 S CB 1.887 64.389 63.200 -1.163 0.000 1.110 98 S HN 0.408 nan 8.310 nan 0.000 0.463 102 D N 6.831 127.297 120.400 0.110 0.000 2.441 102 D HA 0.416 5.056 4.640 -0.000 0.000 0.231 102 D C -0.503 175.895 176.300 0.165 0.000 1.073 102 D CA -0.236 53.852 54.000 0.145 0.000 0.850 102 D CB 0.940 41.872 40.800 0.221 0.000 1.062 102 D HN 0.303 nan 8.370 nan 0.000 0.524 103 K N 1.803 122.226 120.400 0.038 0.000 2.619 103 K HA 0.074 4.393 4.320 -0.000 0.000 0.201 103 K C 1.123 177.525 176.600 -0.329 0.000 1.090 103 K CA 0.041 56.196 56.287 -0.220 0.000 1.063 103 K CB 0.565 32.972 32.500 -0.156 0.000 0.810 103 K HN 0.424 nan 8.250 nan 0.000 0.506 104 S N 0.535 116.176 115.700 -0.097 0.000 2.537 104 S HA -0.142 4.327 4.470 -0.000 0.000 0.240 104 S C 1.612 176.173 174.600 -0.064 0.000 0.981 104 S CA 0.801 58.945 58.200 -0.093 0.000 0.948 104 S CB -0.674 62.505 63.200 -0.037 0.000 0.759 104 S HN 0.433 nan 8.310 nan 0.000 0.531 105 H N 0.043 119.103 119.070 -0.018 0.000 2.497 105 H HA 0.304 4.859 4.556 -0.000 0.000 0.282 105 H C 0.442 175.767 175.328 -0.005 0.000 1.003 105 H CA 0.127 56.166 56.048 -0.014 0.000 1.307 105 H CB -0.429 29.326 29.762 -0.011 0.000 1.437 105 H HN 0.325 nan 8.280 nan 0.000 0.544 106 E N 2.366 122.292 120.200 -0.457 0.000 2.369 106 E HA 0.040 4.389 4.350 -0.000 0.000 0.255 106 E C -0.115 176.424 176.600 -0.101 0.000 1.172 106 E CA -0.197 56.056 56.400 -0.246 0.000 0.932 106 E CB 0.711 30.223 29.700 -0.313 0.000 1.040 106 E HN 0.568 nan 8.360 nan 0.000 0.454 107 D N -0.821 119.556 120.400 -0.038 0.000 2.357 107 D HA -0.057 4.583 4.640 -0.000 0.000 0.242 107 D C 0.912 177.246 176.300 0.057 0.000 1.153 107 D CA -0.459 53.558 54.000 0.028 0.000 0.918 107 D CB 0.377 41.203 40.800 0.043 0.000 1.181 107 D HN 0.301 nan 8.370 nan 0.000 0.435 108 F N 0.749 120.680 119.950 -0.031 0.000 2.032 108 F HA -0.299 4.227 4.527 -0.000 0.000 0.297 108 F C 2.160 177.989 175.800 0.048 0.000 1.125 108 F CA 2.024 60.025 58.000 0.002 0.000 1.202 108 F CB -0.173 38.833 39.000 0.010 0.000 0.958 108 F HN 0.379 nan 8.300 nan 0.000 0.491 109 E N -0.483 119.761 120.200 0.073 0.000 2.085 109 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 109 E C 2.277 178.821 176.600 -0.094 0.000 0.994 109 E CA 1.875 58.252 56.400 -0.038 0.000 0.801 109 E CB -0.908 28.828 29.700 0.060 0.000 0.743 109 E HN 0.444 nan 8.360 nan 0.000 0.453 110 T N 1.635 116.153 114.554 -0.060 0.000 2.746 110 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 110 T C 1.712 176.354 174.700 -0.098 0.000 1.039 110 T CA 1.371 63.427 62.100 -0.072 0.000 1.142 110 T CB -0.253 68.578 68.868 -0.062 0.000 0.866 110 T HN 0.089 nan 8.240 nan 0.000 0.444 111 N N 1.029 119.664 118.700 -0.109 0.000 2.120 111 N HA -0.088 4.652 4.740 -0.000 0.000 0.188 111 N C 1.827 177.326 175.510 -0.018 0.000 1.024 111 N CA 1.047 54.058 53.050 -0.065 0.000 0.852 111 N CB -0.633 37.809 38.487 -0.076 0.000 1.003 111 N HN 0.200 nan 8.380 nan 0.000 0.424 112 V N 1.337 121.159 119.914 -0.154 0.000 2.295 112 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 112 V C 2.700 178.667 176.094 -0.211 0.000 1.049 112 V CA 1.858 64.000 62.300 -0.264 0.000 1.024 112 V CB -0.571 30.994 31.823 -0.430 0.000 0.648 112 V HN 0.383 nan 8.190 nan 0.000 0.447 113 R N -0.058 120.346 120.500 -0.160 0.000 2.080 113 R HA -0.202 4.138 4.340 -0.000 0.000 0.236 113 R C 2.341 178.563 176.300 -0.129 0.000 1.137 113 R CA 1.962 57.982 56.100 -0.134 0.000 0.943 113 R CB -0.283 29.953 30.300 -0.106 0.000 0.846 113 R HN 0.481 nan 8.270 nan 0.000 0.431 114 E N -0.302 119.837 120.200 -0.102 0.000 2.110 114 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 114 E C 1.962 178.525 176.600 -0.063 0.000 0.988 114 E CA 1.833 58.189 56.400 -0.073 0.000 0.804 114 E CB -0.198 29.477 29.700 -0.042 0.000 0.745 114 E HN 0.444 nan 8.360 nan 0.000 0.458 115 T N 1.048 115.549 114.554 -0.088 0.000 2.770 115 T HA -0.105 4.245 4.350 -0.000 0.000 0.263 115 T C 1.926 176.520 174.700 -0.176 0.000 1.039 115 T CA 1.277 63.306 62.100 -0.119 0.000 1.142 115 T CB -0.040 68.724 68.868 -0.172 0.000 0.868 115 T HN 0.123 nan 8.240 nan 0.000 0.435 116 K N 1.073 121.344 120.400 -0.214 0.000 2.063 116 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 116 K C 2.520 179.028 176.600 -0.154 0.000 1.048 116 K CA 1.256 57.419 56.287 -0.206 0.000 0.928 116 K CB -0.093 32.291 32.500 -0.193 0.000 0.713 116 K HN 0.117 nan 8.250 nan 0.000 0.442 117 R N 0.250 120.672 120.500 -0.130 0.000 2.091 117 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 117 R C 2.086 178.403 176.300 0.029 0.000 1.136 117 R CA 1.523 57.556 56.100 -0.112 0.000 0.959 117 R CB -0.175 29.983 30.300 -0.237 0.000 0.856 117 R HN 0.099 nan 8.270 nan 0.000 0.437 118 V N 0.197 120.140 119.914 0.047 0.000 2.427 118 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 118 V C 2.337 178.381 176.094 -0.083 0.000 1.051 118 V CA 1.471 63.810 62.300 0.066 0.000 1.048 118 V CB -0.067 31.764 31.823 0.013 0.000 0.666 118 V HN 0.192 nan 8.190 nan 0.000 0.456 119 V N 0.027 119.825 119.914 -0.194 0.000 2.343 119 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 119 V C 2.386 178.250 176.094 -0.384 0.000 1.051 119 V CA 2.208 64.263 62.300 -0.407 0.000 1.036 119 V CB -0.675 30.878 31.823 -0.451 0.000 0.654 119 V HN 0.650 nan 8.190 nan 0.000 0.451 120 E N 0.373 120.460 120.200 -0.189 0.000 2.077 120 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 120 E C 2.315 178.901 176.600 -0.022 0.000 0.989 120 E CA 1.332 57.678 56.400 -0.089 0.000 0.800 120 E CB -0.349 29.319 29.700 -0.054 0.000 0.746 120 E HN 0.615 nan 8.360 nan 0.000 0.452 121 A N 1.559 124.387 122.820 0.013 0.000 1.898 121 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 121 A C 2.390 179.973 177.584 -0.001 0.000 1.181 121 A CA 1.567 53.624 52.037 0.034 0.000 0.620 121 A CB -0.591 18.448 19.000 0.064 0.000 0.819 121 A HN 0.282 nan 8.150 nan 0.000 0.442 122 A N -0.666 122.136 122.820 -0.031 0.000 1.855 122 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 122 A C 1.954 179.608 177.584 0.117 0.000 1.191 122 A CA 1.570 53.613 52.037 0.010 0.000 0.613 122 A CB -1.132 17.856 19.000 -0.021 0.000 0.829 122 A HN 0.739 nan 8.150 nan 0.000 0.442 123 H N -0.761 118.291 119.070 -0.029 0.000 2.422 123 H HA -0.050 4.506 4.556 -0.000 0.000 0.298 123 H C 2.374 177.694 175.328 -0.013 0.000 1.098 123 H CA 0.563 56.597 56.048 -0.023 0.000 1.315 123 H CB 0.018 29.762 29.762 -0.031 0.000 1.382 123 H HN 0.569 nan 8.280 nan 0.000 0.523 124 A N 0.691 123.582 122.820 0.118 0.000 2.070 124 A HA -0.061 4.259 4.320 -0.000 0.000 0.220 124 A C 2.141 179.752 177.584 0.045 0.000 1.159 124 A CA 1.108 53.183 52.037 0.062 0.000 0.656 124 A CB -0.086 18.939 19.000 0.042 0.000 0.800 124 A HN 0.218 nan 8.150 nan 0.000 0.453 125 V N -1.322 118.622 119.914 0.050 0.000 3.483 125 V HA 0.349 4.469 4.120 -0.000 0.000 0.301 125 V C 1.553 177.670 176.094 0.038 0.000 1.389 125 V CA 0.642 62.962 62.300 0.035 0.000 1.101 125 V CB -0.472 31.365 31.823 0.022 0.000 0.971 125 V HN 0.969 nan 8.190 nan 0.000 0.434 126 G N 0.753 109.578 108.800 0.042 0.000 2.143 126 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.248 126 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.248 126 G C 0.111 175.034 174.900 0.039 0.000 0.991 126 G CA 0.357 45.471 45.100 0.023 0.000 0.689 126 G HN 0.429 nan 8.290 nan 0.000 0.522 127 V N 1.300 121.257 119.914 0.071 0.000 2.547 127 V HA 0.761 4.881 4.120 -0.000 0.000 0.299 127 V C 0.961 177.128 176.094 0.122 0.000 1.040 127 V CA 0.053 62.401 62.300 0.079 0.000 0.913 127 V CB 1.803 33.663 31.823 0.063 0.000 0.992 127 V HN 0.660 nan 8.190 nan 0.000 0.449 128 T N 1.632 116.234 114.554 0.081 0.000 2.927 128 T HA 0.723 5.073 4.350 -0.000 0.000 0.281 128 T C -0.476 174.173 174.700 -0.084 0.000 0.998 128 T CA -0.684 61.460 62.100 0.074 0.000 1.019 128 T CB 1.904 70.858 68.868 0.143 0.000 1.061 128 T HN 0.664 nan 8.240 nan 0.000 0.518 129 V N 0.350 120.111 119.914 -0.256 0.000 2.789 129 V HA 0.594 4.714 4.120 -0.000 0.000 0.311 129 V C -0.893 174.802 176.094 -0.664 0.000 1.073 129 V CA -0.898 61.185 62.300 -0.361 0.000 0.921 129 V CB 1.715 33.392 31.823 -0.244 0.000 1.009 129 V HN 1.141 nan 8.190 nan 0.000 0.426 130 E N 4.824 124.765 120.200 -0.431 0.000 2.156 130 E HA 0.739 5.089 4.350 -0.000 0.000 0.279 130 E C -0.392 176.172 176.600 -0.060 0.000 0.965 130 E CA -0.479 55.770 56.400 -0.252 0.000 0.789 130 E CB 1.736 31.547 29.700 0.185 0.000 1.098 130 E HN 1.057 nan 8.360 nan 0.000 0.397 131 A N 4.535 127.365 122.820 0.017 0.000 2.295 131 A HA 0.439 4.758 4.320 -0.000 0.000 0.318 131 A C -0.600 177.115 177.584 0.219 0.000 1.134 131 A CA -0.582 51.559 52.037 0.172 0.000 0.827 131 A CB 0.872 20.043 19.000 0.286 0.000 1.136 131 A HN 0.751 nan 8.150 nan 0.000 0.493 132 E N 0.448 120.769 120.200 0.200 0.000 2.218 132 E HA 0.466 4.816 4.350 -0.000 0.000 0.263 132 E C -1.955 174.553 176.600 -0.153 0.000 0.879 132 E CA -0.612 55.819 56.400 0.051 0.000 0.762 132 E CB 2.158 31.884 29.700 0.043 0.000 1.166 132 E HN 0.386 nan 8.360 nan 0.000 0.415 133 L N 2.217 123.304 121.223 -0.227 0.000 2.404 133 L HA 0.685 5.025 4.340 -0.000 0.000 0.272 133 L C -0.350 176.422 176.870 -0.163 0.000 0.980 133 L CA 0.399 55.009 54.840 -0.384 0.000 0.836 133 L CB 1.568 43.273 42.059 -0.590 0.000 1.238 133 L HN 0.717 nan 8.230 nan 0.000 0.408 134 G N 3.638 112.366 108.800 -0.120 0.000 2.539 134 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.686 134 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.686 134 G C -1.224 173.654 174.900 -0.037 0.000 1.258 134 G CA -1.052 44.011 45.100 -0.061 0.000 0.846 134 G HN 0.638 nan 8.290 nan 0.000 0.647 135 R N -0.120 120.365 120.500 -0.026 0.000 2.265 135 R HA 0.455 4.795 4.340 -0.000 0.000 0.319 135 R C 0.424 176.700 176.300 -0.040 0.000 1.006 135 R CA -0.774 55.311 56.100 -0.026 0.000 0.880 135 R CB 1.171 31.462 30.300 -0.014 0.000 1.077 135 R HN 0.446 nan 8.270 nan 0.000 0.454 136 L N 3.462 124.643 121.223 -0.070 0.000 2.485 136 L HA 0.227 4.567 4.340 -0.000 0.000 0.279 136 L C 0.019 176.843 176.870 -0.077 0.000 1.124 136 L CA 0.120 54.904 54.840 -0.093 0.000 0.888 136 L CB 0.422 42.364 42.059 -0.195 0.000 1.217 136 L HN 0.700 nan 8.230 nan 0.000 0.464 137 A N 2.937 125.733 122.820 -0.040 0.000 2.520 137 A HA 0.720 5.040 4.320 -0.000 0.000 0.298 137 A C -0.049 177.538 177.584 0.005 0.000 1.051 137 A CA -0.317 51.710 52.037 -0.016 0.000 0.690 137 A CB 1.333 20.329 19.000 -0.006 0.000 1.281 137 A HN 0.625 nan 8.150 nan 0.000 0.402 138 G N 0.392 109.207 108.800 0.025 0.000 2.527 138 G HA2 0.585 4.544 3.960 -0.000 0.000 0.248 138 G HA3 0.585 4.544 3.960 -0.000 0.000 0.248 138 G C 0.061 175.007 174.900 0.078 0.000 1.231 138 G CA 0.282 45.412 45.100 0.049 0.000 0.838 138 G HN 1.557 nan 8.290 nan 0.000 0.570 139 I N -2.919 117.734 120.570 0.139 0.000 3.352 139 I HA 0.769 4.939 4.170 -0.000 0.000 0.316 139 I C -0.820 175.461 176.117 0.273 0.000 1.214 139 I CA -1.255 60.159 61.300 0.189 0.000 0.934 139 I CB 2.240 40.375 38.000 0.225 0.000 1.310 139 I HN 0.462 nan 8.210 nan 0.000 0.475 148 K N 0.989 121.397 120.400 0.013 0.000 1.975 148 K HA -0.190 4.130 4.320 -0.000 0.000 0.225 148 K C 0.064 176.675 176.600 0.019 0.000 1.050 148 K CA 2.541 58.840 56.287 0.020 0.000 0.992 148 K CB -0.411 32.096 32.500 0.013 0.000 0.738 148 K HN 0.192 nan 8.250 nan 0.000 0.446 149 D N -0.556 119.848 120.400 0.008 0.000 2.427 149 D HA 0.169 4.808 4.640 -0.000 0.000 0.224 149 D C 0.715 177.013 176.300 -0.003 0.000 1.157 149 D CA 0.270 54.270 54.000 0.001 0.000 0.828 149 D CB 0.892 41.687 40.800 -0.008 0.000 0.974 149 D HN 0.374 nan 8.370 nan 0.000 0.498 150 A N 0.081 122.902 122.820 0.002 0.000 1.930 150 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 150 A C 1.328 178.912 177.584 0.000 0.000 1.175 150 A CA 1.101 53.139 52.037 0.001 0.000 0.627 150 A CB 0.045 19.048 19.000 0.004 0.000 0.815 150 A HN 0.259 nan 8.150 nan 0.000 0.443 151 L N -1.378 119.846 121.223 0.002 0.000 3.298 151 L HA 0.401 4.740 4.340 -0.000 0.000 0.296 151 L C -0.073 176.793 176.870 -0.007 0.000 1.237 151 L CA 0.233 55.072 54.840 -0.002 0.000 1.038 151 L CB 0.414 42.473 42.059 0.000 0.000 1.423 151 L HN 0.167 nan 8.230 nan 0.000 0.605 152 L N -1.119 120.101 121.223 -0.005 0.000 2.376 152 L HA 0.516 4.856 4.340 -0.000 0.000 0.267 152 L C 0.270 177.128 176.870 -0.019 0.000 1.035 152 L CA -0.606 54.229 54.840 -0.009 0.000 0.800 152 L CB 1.374 43.435 42.059 0.004 0.000 1.290 152 L HN -0.147 nan 8.230 nan 0.000 0.462 153 T N 1.133 115.675 114.554 -0.021 0.000 2.739 153 T HA 0.082 4.432 4.350 -0.000 0.000 0.298 153 T C 0.039 174.728 174.700 -0.017 0.000 0.929 153 T CA -0.158 61.927 62.100 -0.025 0.000 1.014 153 T CB -0.349 68.508 68.868 -0.019 0.000 0.914 153 T HN 0.349 nan 8.240 nan 0.000 0.509 154 N N 6.117 124.802 118.700 -0.025 0.000 2.416 154 N HA 0.112 4.852 4.740 -0.000 0.000 0.265 154 N C -0.912 174.592 175.510 -0.011 0.000 1.195 154 N CA -1.873 51.163 53.050 -0.023 0.000 0.943 154 N CB 0.914 39.375 38.487 -0.044 0.000 1.115 154 N HN 0.214 nan 8.380 nan 0.000 0.481 155 P HA -0.228 nan 4.420 nan 0.000 0.213 155 P C 0.460 177.771 177.300 0.019 0.000 1.176 155 P CA 1.669 64.778 63.100 0.014 0.000 0.919 155 P CB 0.243 31.951 31.700 0.014 0.000 0.791 156 E N 0.028 120.230 120.200 0.004 0.000 2.171 156 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 156 E C 2.196 178.798 176.600 0.003 0.000 0.997 156 E CA 1.292 57.694 56.400 0.002 0.000 0.810 156 E CB -0.753 28.936 29.700 -0.017 0.000 0.738 156 E HN 0.508 nan 8.360 nan 0.000 0.467 157 E N 0.146 120.333 120.200 -0.021 0.000 2.150 157 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 157 E C 1.933 178.616 176.600 0.139 0.000 0.985 157 E CA 0.811 57.191 56.400 -0.033 0.000 0.814 157 E CB -0.047 29.587 29.700 -0.109 0.000 0.752 157 E HN 0.291 nan 8.360 nan 0.000 0.466 158 A N 1.728 124.619 122.820 0.117 0.000 1.845 158 A HA -0.221 4.099 4.320 -0.000 0.000 0.215 158 A C 2.202 179.922 177.584 0.225 0.000 1.195 158 A CA 1.663 53.812 52.037 0.186 0.000 0.616 158 A CB -0.676 18.391 19.000 0.112 0.000 0.832 158 A HN 0.252 nan 8.150 nan 0.000 0.443 159 R N -0.223 120.360 120.500 0.138 0.000 2.119 159 R HA -0.163 4.177 4.340 -0.000 0.000 0.246 159 R C 1.896 178.277 176.300 0.135 0.000 1.146 159 R CA 2.064 58.231 56.100 0.112 0.000 0.962 159 R CB -0.436 29.905 30.300 0.070 0.000 0.863 159 R HN 0.582 nan 8.270 nan 0.000 0.442 160 I N 0.137 120.809 120.570 0.170 0.000 2.353 160 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 160 I C 1.390 177.704 176.117 0.328 0.000 1.119 160 I CA 0.087 61.513 61.300 0.210 0.000 1.417 160 I CB -0.211 37.901 38.000 0.185 0.000 1.078 160 I HN 0.070 nan 8.210 nan 0.000 0.421 164 R N 1.546 122.008 120.500 -0.064 0.000 2.115 164 R HA 0.059 4.399 4.340 -0.000 0.000 0.226 164 R C 0.601 176.784 176.300 -0.195 0.000 1.100 164 R CA 1.660 57.701 56.100 -0.100 0.000 0.980 164 R CB -0.008 30.249 30.300 -0.071 0.000 0.875 164 R HN 0.346 nan 8.270 nan 0.000 0.445 165 T N -2.039 112.323 114.554 -0.320 0.000 2.770 165 T HA 0.323 4.673 4.350 -0.000 0.000 0.297 165 T C 0.891 175.425 174.700 -0.276 0.000 0.997 165 T CA -0.762 61.111 62.100 -0.378 0.000 0.949 165 T CB 1.827 70.297 68.868 -0.663 0.000 0.941 165 T HN 0.178 nan 8.240 nan 0.000 0.457 166 G N 2.603 111.289 108.800 -0.191 0.000 3.024 166 G HA2 0.321 4.281 3.960 -0.000 0.000 0.202 166 G HA3 0.321 4.281 3.960 -0.000 0.000 0.202 166 G C 0.772 175.615 174.900 -0.096 0.000 1.195 166 G CA -0.178 44.861 45.100 -0.102 0.000 0.924 166 G HN 1.276 nan 8.290 nan 0.000 0.500 167 A N 0.010 122.713 122.820 -0.195 0.000 2.586 167 A HA 0.144 4.464 4.320 -0.000 0.000 0.231 167 A C 1.310 178.823 177.584 -0.119 0.000 1.055 167 A CA 0.467 52.385 52.037 -0.197 0.000 0.756 167 A CB 0.455 19.320 19.000 -0.224 0.000 0.988 167 A HN 0.364 nan 8.150 nan 0.000 0.509 168 D N -0.290 119.990 120.400 -0.200 0.000 2.213 168 D HA 0.100 4.739 4.640 -0.000 0.000 0.205 168 D C -0.135 176.154 176.300 -0.019 0.000 0.961 168 D CA 1.732 55.651 54.000 -0.135 0.000 0.853 168 D CB 0.028 40.732 40.800 -0.159 0.000 0.967 168 D HN 0.725 nan 8.370 nan 0.000 0.496 169 Y N -1.004 119.326 120.300 0.050 0.000 2.625 169 Y HA 0.574 5.124 4.550 -0.000 0.000 0.338 169 Y C -1.124 174.820 175.900 0.073 0.000 1.123 169 Y CA -1.635 56.496 58.100 0.051 0.000 1.046 169 Y CB 1.243 39.730 38.460 0.045 0.000 1.299 169 Y HN -0.290 nan 8.280 nan 0.000 0.464 170 L N 2.192 123.558 121.223 0.237 0.000 2.362 170 L HA 0.955 5.294 4.340 -0.000 0.000 0.275 170 L C -0.764 176.211 176.870 0.176 0.000 0.998 170 L CA -0.874 54.079 54.840 0.190 0.000 0.820 170 L CB 1.614 43.774 42.059 0.168 0.000 1.270 170 L HN 0.901 nan 8.230 nan 0.000 0.415 171 A N 5.076 128.006 122.820 0.183 0.000 2.289 171 A HA 0.675 4.995 4.320 -0.000 0.000 0.298 171 A C -0.483 177.176 177.584 0.125 0.000 1.208 171 A CA -0.153 52.003 52.037 0.198 0.000 0.845 171 A CB 0.535 19.710 19.000 0.293 0.000 1.125 171 A HN 1.070 nan 8.150 nan 0.000 0.517 172 V N -0.491 119.479 119.914 0.093 0.000 2.881 172 V HA 0.906 5.025 4.120 -0.000 0.000 0.316 172 V C 0.190 176.300 176.094 0.027 0.000 1.070 172 V CA -0.479 61.847 62.300 0.043 0.000 0.976 172 V CB 1.601 33.437 31.823 0.022 0.000 1.038 172 V HN 1.441 nan 8.190 nan 0.000 0.446 173 A N 4.361 127.180 122.820 -0.002 0.000 2.511 173 A HA 0.710 5.030 4.320 -0.000 0.000 0.340 173 A C 0.231 177.790 177.584 -0.042 0.000 1.396 173 A CA -0.424 51.601 52.037 -0.020 0.000 0.887 173 A CB -0.274 18.713 19.000 -0.022 0.000 1.145 173 A HN 1.459 nan 8.150 nan 0.000 0.497 174 I N -0.688 119.839 120.570 -0.073 0.000 3.762 174 I HA 0.619 4.789 4.170 -0.000 0.000 0.333 174 I C 0.696 176.691 176.117 -0.203 0.000 1.566 174 I CA 0.175 61.397 61.300 -0.130 0.000 1.129 174 I CB 0.256 38.163 38.000 -0.155 0.000 1.218 174 I HN 0.617 nan 8.210 nan 0.000 0.456 175 G N 1.442 110.165 108.800 -0.129 0.000 2.421 175 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.188 175 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.188 175 G C 0.402 175.262 174.900 -0.067 0.000 1.001 175 G CA -0.003 45.021 45.100 -0.126 0.000 0.693 175 G HN 0.594 nan 8.290 nan 0.000 0.479 176 T N -0.025 114.494 114.554 -0.058 0.000 2.828 176 T HA 0.709 5.059 4.350 -0.000 0.000 0.290 176 T C 0.242 174.930 174.700 -0.021 0.000 1.019 176 T CA 0.789 62.878 62.100 -0.018 0.000 1.031 176 T CB 1.798 70.670 68.868 0.006 0.000 1.001 176 T HN 1.800 nan 8.240 nan 0.000 0.531 177 S N -0.609 115.091 115.700 -0.000 0.000 2.552 177 S HA 0.362 4.831 4.470 -0.000 0.000 0.272 177 S C -1.069 173.566 174.600 0.058 0.000 1.150 177 S CA -1.168 57.008 58.200 -0.041 0.000 0.849 177 S CB 0.263 63.457 63.200 -0.010 0.000 1.113 177 S HN 0.930 nan 8.310 nan 0.000 0.458 178 H N 0.365 119.449 119.070 0.024 0.000 2.679 178 H HA 0.593 5.149 4.556 -0.000 0.000 0.369 178 H C 1.143 176.488 175.328 0.028 0.000 1.178 178 H CA 0.594 56.655 56.048 0.021 0.000 1.419 178 H CB 0.625 30.381 29.762 -0.010 0.000 1.458 178 H HN 1.344 nan 8.280 nan 0.000 0.605 179 G N -0.462 108.425 108.800 0.145 0.000 2.566 179 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.599 179 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.599 179 G C -0.107 174.787 174.900 -0.011 0.000 1.292 179 G CA -0.283 44.859 45.100 0.071 0.000 0.922 179 G HN 0.775 nan 8.290 nan 0.000 0.514 180 A N -0.537 122.193 122.820 -0.150 0.000 2.507 180 A HA 0.668 4.988 4.320 -0.000 0.000 0.270 180 A C 0.008 177.230 177.584 -0.604 0.000 1.318 180 A CA 0.294 52.111 52.037 -0.368 0.000 0.924 180 A CB -0.177 18.530 19.000 -0.488 0.000 1.061 180 A HN 1.085 nan 8.150 nan 0.000 0.516 181 Y N -0.521 119.804 120.300 0.042 0.000 2.535 181 Y HA 0.266 4.816 4.550 -0.000 0.000 0.351 181 Y C 0.844 176.770 175.900 0.043 0.000 1.050 181 Y CA -0.585 57.540 58.100 0.042 0.000 1.168 181 Y CB 0.977 39.460 38.460 0.037 0.000 1.116 181 Y HN 0.149 nan 8.280 nan 0.000 0.654 182 K N 1.189 121.669 120.400 0.133 0.000 2.426 182 K HA 0.385 4.705 4.320 -0.000 0.000 0.193 182 K C 0.583 177.245 176.600 0.104 0.000 1.028 182 K CA 0.451 56.801 56.287 0.104 0.000 1.047 182 K CB 0.653 33.197 32.500 0.075 0.000 0.821 182 K HN 0.651 nan 8.250 nan 0.000 0.513 183 G N 1.353 110.224 108.800 0.119 0.000 2.312 183 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.322 183 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.322 183 G C -1.716 173.245 174.900 0.101 0.000 1.645 183 G CA -1.283 43.880 45.100 0.104 0.000 0.919 183 G HN -0.109 nan 8.290 nan 0.000 0.699 184 K N 1.256 121.708 120.400 0.087 0.000 2.511 184 K HA 0.502 4.822 4.320 -0.000 0.000 0.280 184 K C 1.468 178.113 176.600 0.074 0.000 1.008 184 K CA 1.754 58.087 56.287 0.077 0.000 1.050 184 K CB 0.477 33.012 32.500 0.057 0.000 0.889 184 K HN 2.196 nan 8.250 nan 0.000 0.484 185 G N 2.212 111.055 108.800 0.073 0.000 2.531 185 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.274 185 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.274 185 G C -0.619 174.332 174.900 0.086 0.000 1.159 185 G CA 0.239 45.381 45.100 0.070 0.000 0.969 185 G HN 0.735 nan 8.290 nan 0.000 0.554 186 R N 2.598 123.148 120.500 0.084 0.000 2.207 186 R HA 0.504 4.844 4.340 -0.000 0.000 0.334 186 R C -1.910 174.459 176.300 0.116 0.000 1.013 186 R CA -1.225 54.935 56.100 0.101 0.000 0.858 186 R CB 0.964 31.297 30.300 0.055 0.000 1.094 186 R HN 0.525 nan 8.270 nan 0.000 0.457 187 P HA -0.130 nan 4.420 nan 0.000 0.261 187 P C -0.873 176.504 177.300 0.128 0.000 1.183 187 P CA 0.106 63.274 63.100 0.114 0.000 0.761 187 P CB 0.275 32.025 31.700 0.083 0.000 0.785 188 F N 5.773 125.727 119.950 0.006 0.000 2.472 188 F HA 0.246 4.773 4.527 -0.000 0.000 0.364 188 F C -0.200 175.570 175.800 -0.050 0.000 1.090 188 F CA -0.853 57.139 58.000 -0.015 0.000 1.188 188 F CB 0.117 39.111 39.000 -0.011 0.000 1.105 188 F HN 0.150 nan 8.300 nan 0.000 0.536 189 I N 6.330 126.397 120.570 -0.838 0.000 2.355 189 I HA 0.096 4.266 4.170 -0.000 0.000 0.288 189 I C -0.010 175.340 176.117 -1.279 0.000 0.999 189 I CA -0.563 60.186 61.300 -0.918 0.000 1.163 189 I CB 1.116 38.704 38.000 -0.688 0.000 1.316 189 I HN 0.488 nan 8.210 nan 0.000 0.454 190 D N 6.253 126.012 120.400 -1.069 0.000 2.600 190 D HA -0.016 4.624 4.640 -0.000 0.000 0.226 190 D C 1.461 177.580 176.300 -0.301 0.000 1.119 190 D CA 0.110 53.748 54.000 -0.603 0.000 1.051 190 D CB 0.220 40.856 40.800 -0.274 0.000 1.106 190 D HN 0.332 nan 8.370 nan 0.000 0.491 191 H N 1.158 120.137 119.070 -0.151 0.000 2.319 191 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 191 H C -0.833 174.481 175.328 -0.023 0.000 1.092 191 H CA 1.276 57.284 56.048 -0.065 0.000 1.302 191 H CB -1.210 28.533 29.762 -0.032 0.000 1.373 191 H HN 0.434 nan 8.280 nan 0.000 0.497 192 P HA -0.156 nan 4.420 nan 0.000 0.215 192 P C 1.780 179.113 177.300 0.055 0.000 1.157 192 P CA 1.589 64.741 63.100 0.087 0.000 0.874 192 P CB -0.120 31.635 31.700 0.093 0.000 0.790 193 R N -0.436 120.086 120.500 0.037 0.000 2.091 193 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 193 R C 2.285 178.592 176.300 0.012 0.000 1.136 193 R CA 1.306 57.416 56.100 0.017 0.000 0.959 193 R CB -1.035 29.263 30.300 -0.004 0.000 0.856 193 R HN 0.176 nan 8.270 nan 0.000 0.437 194 L N 0.001 121.230 121.223 0.009 0.000 1.994 194 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 194 L C 2.361 179.250 176.870 0.032 0.000 1.071 194 L CA 1.691 56.542 54.840 0.018 0.000 0.745 194 L CB -0.492 41.586 42.059 0.031 0.000 0.892 194 L HN 0.316 nan 8.230 nan 0.000 0.431 195 A N -0.262 122.586 122.820 0.046 0.000 1.978 195 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 195 A C 2.408 180.008 177.584 0.028 0.000 1.170 195 A CA 1.754 53.813 52.037 0.036 0.000 0.636 195 A CB -0.607 18.416 19.000 0.039 0.000 0.810 195 A HN 0.476 nan 8.150 nan 0.000 0.448 196 R N -0.416 120.101 120.500 0.028 0.000 2.055 196 R HA -0.015 4.325 4.340 -0.000 0.000 0.228 196 R C 2.067 178.381 176.300 0.023 0.000 1.143 196 R CA 1.502 57.616 56.100 0.024 0.000 0.945 196 R CB -0.432 29.881 30.300 0.023 0.000 0.841 196 R HN 0.565 nan 8.270 nan 0.000 0.429 197 I N 1.061 121.646 120.570 0.024 0.000 2.185 197 I HA -0.337 3.833 4.170 -0.000 0.000 0.246 197 I C 2.574 178.710 176.117 0.031 0.000 1.088 197 I CA 1.537 62.854 61.300 0.029 0.000 1.347 197 I CB -0.527 37.490 38.000 0.028 0.000 1.041 197 I HN 0.277 nan 8.210 nan 0.000 0.415 198 A N 0.804 123.640 122.820 0.026 0.000 1.940 198 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 198 A C 2.321 179.917 177.584 0.021 0.000 1.176 198 A CA 1.793 53.844 52.037 0.022 0.000 0.631 198 A CB -0.438 18.572 19.000 0.017 0.000 0.814 198 A HN 0.416 nan 8.150 nan 0.000 0.446 199 K N -0.628 119.784 120.400 0.020 0.000 2.167 199 K HA 0.135 4.454 4.320 -0.000 0.000 0.203 199 K C 1.569 178.182 176.600 0.022 0.000 1.052 199 K CA 0.926 57.224 56.287 0.018 0.000 0.956 199 K CB -0.203 32.307 32.500 0.016 0.000 0.735 199 K HN 0.456 nan 8.250 nan 0.000 0.451 200 L N 0.777 122.016 121.223 0.026 0.000 2.418 200 L HA 0.035 4.374 4.340 -0.000 0.000 0.218 200 L C 0.136 177.030 176.870 0.040 0.000 1.125 200 L CA 0.223 55.082 54.840 0.031 0.000 0.835 200 L CB 0.505 42.584 42.059 0.033 0.000 0.953 200 L HN -0.137 nan 8.230 nan 0.000 0.454 201 V N 0.581 120.519 119.914 0.041 0.000 2.445 201 V HA 0.202 4.322 4.120 -0.000 0.000 0.283 201 V C -1.581 174.537 176.094 0.040 0.000 1.014 201 V CA -0.778 61.552 62.300 0.049 0.000 0.852 201 V CB 1.769 33.632 31.823 0.067 0.000 1.021 201 V HN -0.076 nan 8.190 nan 0.000 0.435 202 P HA 0.033 nan 4.420 nan 0.000 0.225 202 P C 0.677 177.994 177.300 0.029 0.000 1.156 202 P CA 0.525 63.640 63.100 0.024 0.000 0.787 202 P CB 0.599 32.311 31.700 0.020 0.000 0.802 203 A N 2.511 125.359 122.820 0.046 0.000 2.483 203 A HA 0.309 4.629 4.320 -0.000 0.000 0.238 203 A C -1.911 175.715 177.584 0.069 0.000 1.070 203 A CA -1.113 50.964 52.037 0.067 0.000 0.770 203 A CB -1.149 17.905 19.000 0.090 0.000 1.008 203 A HN 0.118 nan 8.150 nan 0.000 0.497 204 P HA 0.083 nan 4.420 nan 0.000 0.265 204 P C -0.703 176.634 177.300 0.062 0.000 1.187 204 P CA 0.593 63.708 63.100 0.025 0.000 0.766 204 P CB 0.310 31.991 31.700 -0.031 0.000 0.820 205 L N 2.307 123.536 121.223 0.010 0.000 2.344 205 L HA 0.542 4.882 4.340 -0.000 0.000 0.272 205 L C 0.209 177.065 176.870 -0.024 0.000 1.035 205 L CA -1.161 53.692 54.840 0.022 0.000 0.807 205 L CB 1.631 43.694 42.059 0.006 0.000 1.237 205 L HN 0.113 nan 8.230 nan 0.000 0.442 206 V N 2.678 122.594 119.914 0.004 0.000 2.604 206 V HA 0.444 4.564 4.120 -0.000 0.000 0.305 206 V C -0.745 175.300 176.094 -0.082 0.000 1.043 206 V CA -0.604 61.653 62.300 -0.072 0.000 0.888 206 V CB 2.334 34.155 31.823 -0.002 0.000 0.995 206 V HN 0.412 nan 8.190 nan 0.000 0.429 207 L N 4.616 125.720 121.223 -0.197 0.000 2.342 207 L HA 0.584 4.924 4.340 -0.000 0.000 0.276 207 L C -0.209 176.547 176.870 -0.190 0.000 0.997 207 L CA 0.088 54.849 54.840 -0.132 0.000 0.838 207 L CB 0.783 42.766 42.059 -0.128 0.000 1.224 207 L HN 0.660 nan 8.230 nan 0.000 0.416 208 H N 3.041 122.136 119.070 0.042 0.000 2.500 208 H HA 0.423 4.979 4.556 -0.000 0.000 0.351 208 H C 0.573 175.988 175.328 0.144 0.000 1.281 208 H CA 0.200 56.333 56.048 0.141 0.000 1.368 208 H CB 1.368 31.298 29.762 0.281 0.000 1.616 208 H HN 0.784 nan 8.280 nan 0.000 0.591 209 G N 0.071 109.134 108.800 0.438 0.000 2.371 209 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.299 209 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.299 209 G C 0.506 175.505 174.900 0.166 0.000 1.014 209 G CA 0.574 45.896 45.100 0.370 0.000 1.097 209 G HN 0.775 nan 8.290 nan 0.000 0.512 210 A N -0.260 122.633 122.820 0.122 0.000 2.574 210 A HA 0.726 5.045 4.320 -0.000 0.000 0.283 210 A C 1.247 178.893 177.584 0.104 0.000 1.270 210 A CA 0.861 52.947 52.037 0.082 0.000 0.945 210 A CB 0.355 19.373 19.000 0.030 0.000 1.127 210 A HN 0.751 nan 8.150 nan 0.000 0.522 211 S N -0.097 115.661 115.700 0.096 0.000 2.568 211 S HA 0.343 4.813 4.470 -0.000 0.000 0.282 211 S C 1.553 176.190 174.600 0.062 0.000 1.338 211 S CA 0.310 58.559 58.200 0.083 0.000 1.045 211 S CB 1.258 64.491 63.200 0.055 0.000 0.873 211 S HN 0.705 nan 8.310 nan 0.000 0.516 212 A N 2.560 125.409 122.820 0.049 0.000 1.975 212 A HA 0.250 4.570 4.320 -0.000 0.000 0.215 212 A C 0.883 178.469 177.584 0.003 0.000 1.170 212 A CA 0.273 52.325 52.037 0.024 0.000 0.656 212 A CB -0.390 18.611 19.000 0.002 0.000 0.821 212 A HN 1.183 nan 8.150 nan 0.000 0.449 213 V N 0.393 120.302 119.914 -0.009 0.000 5.949 213 V HA -0.132 3.988 4.120 -0.000 0.000 0.287 213 V C -2.255 173.824 176.094 -0.025 0.000 0.603 213 V CA 0.186 62.465 62.300 -0.035 0.000 0.608 213 V CB -2.265 29.522 31.823 -0.060 0.000 0.259 213 V HN 0.632 nan 8.190 nan 0.000 0.742 214 P HA 0.081 nan 4.420 nan 0.000 0.265 214 P C 0.851 178.149 177.300 -0.004 0.000 1.193 214 P CA 0.180 63.270 63.100 -0.015 0.000 0.765 214 P CB 1.141 32.828 31.700 -0.022 0.000 0.823 215 Q N 3.064 122.868 119.800 0.006 0.000 2.112 215 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 215 Q C 1.816 177.830 176.000 0.024 0.000 0.987 215 Q CA 2.102 57.917 55.803 0.020 0.000 0.858 215 Q CB -0.518 28.235 28.738 0.026 0.000 0.905 215 Q HN 0.516 nan 8.270 nan 0.000 0.420 216 E N -0.328 119.881 120.200 0.016 0.000 2.463 216 E HA -0.162 4.188 4.350 -0.000 0.000 0.201 216 E C 1.559 178.174 176.600 0.025 0.000 1.045 216 E CA 0.724 57.135 56.400 0.017 0.000 0.872 216 E CB -0.234 29.470 29.700 0.007 0.000 0.797 216 E HN 0.408 nan 8.360 nan 0.000 0.538 217 L N 0.216 121.454 121.223 0.024 0.000 2.388 217 L HA 0.075 4.414 4.340 -0.000 0.000 0.209 217 L C 2.157 179.069 176.870 0.070 0.000 1.061 217 L CA 0.578 55.437 54.840 0.033 0.000 0.834 217 L CB -0.051 42.010 42.059 0.003 0.000 1.029 217 L HN -0.122 nan 8.230 nan 0.000 0.473 218 V N 0.294 120.242 119.914 0.057 0.000 2.261 218 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 218 V C 2.409 178.594 176.094 0.152 0.000 1.047 218 V CA 2.190 64.550 62.300 0.099 0.000 1.015 218 V CB -0.670 31.187 31.823 0.058 0.000 0.642 218 V HN 0.476 nan 8.190 nan 0.000 0.446 219 E N -0.248 120.008 120.200 0.094 0.000 2.204 219 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 219 E C 2.383 179.029 176.600 0.077 0.000 0.989 219 E CA 0.853 57.299 56.400 0.076 0.000 0.824 219 E CB -0.189 29.540 29.700 0.048 0.000 0.756 219 E HN 0.450 nan 8.360 nan 0.000 0.477 220 R N 0.196 120.750 120.500 0.091 0.000 2.092 220 R HA -0.145 4.194 4.340 -0.000 0.000 0.231 220 R C 2.112 178.494 176.300 0.136 0.000 1.119 220 R CA 0.925 57.076 56.100 0.085 0.000 0.970 220 R CB -0.164 30.181 30.300 0.074 0.000 0.864 220 R HN 0.132 nan 8.270 nan 0.000 0.440 221 F N 1.601 121.553 119.950 0.004 0.000 2.084 221 F HA -0.112 4.415 4.527 -0.000 0.000 0.296 221 F C 2.166 177.972 175.800 0.010 0.000 1.111 221 F CA 1.502 59.508 58.000 0.009 0.000 1.224 221 F CB -0.262 38.746 39.000 0.014 0.000 0.991 221 F HN -0.101 nan 8.300 nan 0.000 0.471 222 R N 0.698 121.183 120.500 -0.024 0.000 2.083 222 R HA -0.061 4.279 4.340 -0.000 0.000 0.237 222 R C 1.096 177.322 176.300 -0.122 0.000 1.137 222 R CA 0.909 56.930 56.100 -0.131 0.000 0.951 222 R CB -1.273 29.018 30.300 -0.015 0.000 0.851 222 R HN 0.307 nan 8.270 nan 0.000 0.434 223 A N 1.109 123.899 122.820 -0.050 0.000 2.511 223 A HA 0.365 4.685 4.320 -0.000 0.000 0.242 223 A C 0.652 178.196 177.584 -0.067 0.000 1.069 223 A CA 0.409 52.420 52.037 -0.043 0.000 0.763 223 A CB -0.029 18.964 19.000 -0.011 0.000 1.001 223 A HN 0.493 nan 8.150 nan 0.000 0.498 224 A N 1.501 124.281 122.820 -0.066 0.000 2.261 224 A HA 0.235 4.555 4.320 -0.000 0.000 0.282 224 A C 1.373 178.889 177.584 -0.114 0.000 1.403 224 A CA 1.788 53.783 52.037 -0.071 0.000 0.753 224 A CB -1.558 17.416 19.000 -0.044 0.000 1.125 224 A HN 3.007 nan 8.150 nan 0.000 0.358 225 G N -1.671 107.022 108.800 -0.179 0.000 2.364 225 G HA2 0.700 4.660 3.960 -0.000 0.000 0.286 225 G HA3 0.700 4.660 3.960 -0.000 0.000 0.286 225 G C 0.315 174.977 174.900 -0.398 0.000 1.241 225 G CA 0.424 45.338 45.100 -0.309 0.000 0.887 225 G HN 1.712 nan 8.290 nan 0.000 0.484 226 G N -0.804 107.580 108.800 -0.693 0.000 2.508 226 G HA2 0.557 4.517 3.960 -0.000 0.000 0.278 226 G HA3 0.557 4.517 3.960 -0.000 0.000 0.278 226 G C -0.041 174.591 174.900 -0.445 0.000 1.389 226 G CA 0.309 45.107 45.100 -0.503 0.000 1.050 226 G HN 0.887 nan 8.290 nan 0.000 0.522 227 E N -1.563 118.544 120.200 -0.155 0.000 2.222 227 E HA 0.668 5.018 4.350 -0.000 0.000 0.267 227 E C -1.269 175.444 176.600 0.188 0.000 0.963 227 E CA -0.789 55.610 56.400 -0.001 0.000 0.837 227 E CB 2.535 32.250 29.700 0.025 0.000 1.183 227 E HN 0.403 nan 8.360 nan 0.000 0.403 228 I N 0.640 121.339 120.570 0.215 0.000 2.722 228 I HA 0.412 4.582 4.170 -0.000 0.000 0.292 228 I C 0.080 176.354 176.117 0.261 0.000 1.267 228 I CA -0.630 60.848 61.300 0.296 0.000 1.036 228 I CB 1.952 40.158 38.000 0.343 0.000 1.281 228 I HN 0.781 nan 8.210 nan 0.000 0.423 229 G N 4.162 113.194 108.800 0.386 0.000 2.479 229 G HA2 0.122 4.082 3.960 -0.000 0.000 0.275 229 G HA3 0.122 4.082 3.960 -0.000 0.000 0.275 229 G C -0.246 174.868 174.900 0.357 0.000 1.421 229 G CA -0.396 44.916 45.100 0.354 0.000 1.059 229 G HN 0.758 nan 8.290 nan 0.000 0.535 230 E N 0.777 121.169 120.200 0.320 0.000 2.860 230 E HA 0.339 4.689 4.350 -0.000 0.000 0.318 230 E C 0.909 177.653 176.600 0.240 0.000 1.481 230 E CA -0.281 56.253 56.400 0.224 0.000 1.613 230 E CB -0.300 29.496 29.700 0.160 0.000 1.279 230 E HN 0.552 nan 8.360 nan 0.000 0.489 231 A N 1.659 124.555 122.820 0.127 0.000 2.587 231 A HA 0.088 4.408 4.320 -0.000 0.000 0.233 231 A C 0.390 177.962 177.584 -0.020 0.000 1.049 231 A CA 0.458 52.421 52.037 -0.123 0.000 0.754 231 A CB 0.520 19.410 19.000 -0.184 0.000 0.977 231 A HN 0.303 nan 8.150 nan 0.000 0.509 232 S N 0.452 116.126 115.700 -0.043 0.000 2.563 232 S HA 0.639 5.109 4.470 -0.000 0.000 0.279 232 S C -0.142 174.466 174.600 0.013 0.000 1.155 232 S CA 0.091 58.303 58.200 0.021 0.000 0.928 232 S CB 1.002 64.247 63.200 0.075 0.000 1.107 232 S HN 1.804 nan 8.310 nan 0.000 0.462 233 G N 2.322 111.139 108.800 0.027 0.000 3.108 233 G HA2 0.628 4.588 3.960 -0.000 0.000 0.268 233 G HA3 0.628 4.588 3.960 -0.000 0.000 0.268 233 G C -0.845 174.094 174.900 0.065 0.000 1.361 233 G CA -0.780 44.341 45.100 0.035 0.000 1.047 233 G HN 0.641 nan 8.290 nan 0.000 0.540 234 I N 0.862 121.473 120.570 0.068 0.000 2.556 234 I HA 0.109 4.279 4.170 -0.000 0.000 0.284 234 I C 0.628 176.811 176.117 0.110 0.000 1.114 234 I CA -0.442 60.912 61.300 0.089 0.000 1.418 234 I CB 0.550 38.595 38.000 0.074 0.000 1.394 234 I HN 0.523 nan 8.210 nan 0.000 0.552 235 H N 8.674 127.778 119.070 0.057 0.000 2.928 235 H HA 0.066 4.622 4.556 -0.000 0.000 0.338 235 H C -1.610 173.762 175.328 0.074 0.000 1.047 235 H CA -0.439 55.647 56.048 0.063 0.000 1.435 235 H CB 0.947 30.750 29.762 0.068 0.000 1.428 235 H HN 0.339 nan 8.280 nan 0.000 0.590 236 P HA -0.205 nan 4.420 nan 0.000 0.217 236 P C 0.791 178.154 177.300 0.106 0.000 1.151 236 P CA 1.745 64.807 63.100 -0.064 0.000 0.849 236 P CB 0.245 31.843 31.700 -0.171 0.000 0.787 237 E N -0.674 119.697 120.200 0.286 0.000 2.110 237 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 237 E C 1.468 178.212 176.600 0.240 0.000 0.988 237 E CA 0.985 57.559 56.400 0.289 0.000 0.804 237 E CB -0.531 29.383 29.700 0.356 0.000 0.745 237 E HN 0.345 nan 8.360 nan 0.000 0.458 238 D N 0.520 121.097 120.400 0.295 0.000 2.264 238 D HA -0.111 4.529 4.640 -0.000 0.000 0.208 238 D C 1.821 178.271 176.300 0.250 0.000 0.966 238 D CA 0.668 54.852 54.000 0.308 0.000 0.864 238 D CB 0.124 41.041 40.800 0.196 0.000 0.933 238 D HN 0.166 nan 8.370 nan 0.000 0.499 239 I N 0.816 121.498 120.570 0.187 0.000 2.339 239 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 239 I C 2.240 178.446 176.117 0.149 0.000 1.096 239 I CA 0.635 62.032 61.300 0.161 0.000 1.408 239 I CB -0.596 37.530 38.000 0.210 0.000 1.092 239 I HN -0.114 nan 8.210 nan 0.000 0.423 240 K N 1.142 121.627 120.400 0.142 0.000 2.103 240 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 240 K C 2.047 178.684 176.600 0.062 0.000 1.048 240 K CA 1.306 57.658 56.287 0.107 0.000 0.930 240 K CB -0.197 32.357 32.500 0.090 0.000 0.716 240 K HN 0.316 nan 8.250 nan 0.000 0.444 241 K N 0.135 120.557 120.400 0.036 0.000 2.098 241 K HA 0.032 4.352 4.320 -0.000 0.000 0.203 241 K C 2.030 178.617 176.600 -0.022 0.000 1.051 241 K CA 0.820 57.060 56.287 -0.078 0.000 0.957 241 K CB -0.002 32.304 32.500 -0.323 0.000 0.738 241 K HN 0.020 nan 8.250 nan 0.000 0.447 242 A N 1.441 124.351 122.820 0.150 0.000 1.978 242 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 242 A C 2.009 179.624 177.584 0.052 0.000 1.170 242 A CA 1.409 53.552 52.037 0.176 0.000 0.636 242 A CB -0.559 18.531 19.000 0.150 0.000 0.810 242 A HN 0.346 nan 8.150 nan 0.000 0.448 243 I N 0.423 121.010 120.570 0.029 0.000 2.286 243 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 243 I C 2.844 178.958 176.117 -0.005 0.000 1.104 243 I CA 1.417 62.713 61.300 -0.005 0.000 1.397 243 I CB -0.257 37.753 38.000 0.017 0.000 1.072 243 I HN 0.499 nan 8.210 nan 0.000 0.417 244 S N 1.186 116.888 115.700 0.004 0.000 2.419 244 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 244 S C 1.736 176.329 174.600 -0.012 0.000 1.019 244 S CA 1.007 59.204 58.200 -0.005 0.000 0.982 244 S CB -0.723 62.469 63.200 -0.012 0.000 0.789 244 S HN 0.443 nan 8.310 nan 0.000 0.490 245 L N 0.955 122.174 121.223 -0.006 0.000 2.612 245 L HA 0.385 4.725 4.340 -0.000 0.000 0.230 245 L C 1.715 178.585 176.870 -0.000 0.000 1.140 245 L CA 0.356 55.198 54.840 0.002 0.000 0.896 245 L CB -0.050 42.023 42.059 0.025 0.000 1.065 245 L HN 0.637 nan 8.230 nan 0.000 0.447 246 G N -0.542 108.248 108.800 -0.017 0.000 2.227 246 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.168 246 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.168 246 G C 0.160 175.032 174.900 -0.046 0.000 1.006 246 G CA -0.774 44.309 45.100 -0.029 0.000 0.684 246 G HN 0.043 nan 8.290 nan 0.000 0.489 247 I N 2.187 122.726 120.570 -0.051 0.000 2.436 247 I HA 0.450 4.620 4.170 -0.000 0.000 0.289 247 I C 1.466 177.504 176.117 -0.131 0.000 1.083 247 I CA 0.884 62.132 61.300 -0.086 0.000 1.372 247 I CB 0.838 38.783 38.000 -0.091 0.000 1.408 247 I HN 0.265 nan 8.210 nan 0.000 0.516 248 A N 6.850 129.578 122.820 -0.153 0.000 2.288 248 A HA 0.121 4.441 4.320 -0.000 0.000 0.216 248 A C 0.916 178.361 177.584 -0.232 0.000 1.199 248 A CA 0.127 52.047 52.037 -0.194 0.000 0.891 248 A CB 0.334 19.222 19.000 -0.188 0.000 0.923 248 A HN 0.651 nan 8.150 nan 0.000 0.500 249 K N 0.442 120.683 120.400 -0.265 0.000 2.507 249 K HA 0.594 4.913 4.320 -0.000 0.000 0.251 249 K C -2.127 174.220 176.600 -0.422 0.000 0.943 249 K CA -0.594 55.494 56.287 -0.332 0.000 0.794 249 K CB 1.099 33.419 32.500 -0.301 0.000 1.188 249 K HN 0.058 nan 8.250 nan 0.000 0.428 250 I N 3.112 123.332 120.570 -0.583 0.000 2.418 250 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 250 I C -0.277 175.532 176.117 -0.513 0.000 1.008 250 I CA -0.543 60.368 61.300 -0.648 0.000 1.104 250 I CB 1.752 39.038 38.000 -1.189 0.000 1.264 250 I HN 0.484 nan 8.210 nan 0.000 0.438 251 N N 4.209 122.690 118.700 -0.365 0.000 2.479 251 N HA 0.504 5.244 4.740 -0.000 0.000 0.285 251 N C -0.836 174.610 175.510 -0.108 0.000 1.075 251 N CA -0.171 52.727 53.050 -0.253 0.000 0.967 251 N CB 1.587 39.982 38.487 -0.154 0.000 1.137 251 N HN 0.527 nan 8.380 nan 0.000 0.472 252 T N 0.824 115.309 114.554 -0.114 0.000 2.881 252 T HA 0.168 4.518 4.350 -0.000 0.000 0.291 252 T C 0.271 175.036 174.700 0.109 0.000 0.990 252 T CA -0.485 61.646 62.100 0.052 0.000 0.976 252 T CB 2.071 71.041 68.868 0.171 0.000 0.970 252 T HN 0.496 nan 8.240 nan 0.000 0.438 253 D N 1.606 122.055 120.400 0.082 0.000 3.050 253 D HA 0.056 4.696 4.640 -0.000 0.000 0.281 253 D C 1.996 178.333 176.300 0.060 0.000 1.246 253 D CA 0.506 54.544 54.000 0.063 0.000 1.073 253 D CB 0.143 40.923 40.800 -0.033 0.000 1.382 253 D HN 0.417 nan 8.370 nan 0.000 0.433 254 T N 1.164 115.729 114.554 0.019 0.000 2.665 254 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 254 T C 1.052 175.759 174.700 0.012 0.000 1.035 254 T CA 1.751 63.848 62.100 -0.005 0.000 1.151 254 T CB -0.416 68.435 68.868 -0.028 0.000 0.862 254 T HN 0.163 nan 8.240 nan 0.000 0.438 255 D N 1.060 121.484 120.400 0.041 0.000 2.158 255 D HA -0.055 4.585 4.640 -0.000 0.000 0.197 255 D C 2.116 178.455 176.300 0.066 0.000 0.995 255 D CA 0.830 54.854 54.000 0.039 0.000 0.846 255 D CB -0.345 40.492 40.800 0.062 0.000 0.941 255 D HN 0.355 nan 8.370 nan 0.000 0.456 256 L N 0.190 121.494 121.223 0.135 0.000 2.072 256 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 256 L C 2.587 179.619 176.870 0.271 0.000 1.079 256 L CA 0.855 55.811 54.840 0.193 0.000 0.752 256 L CB -0.349 41.912 42.059 0.336 0.000 0.906 256 L HN -0.051 nan 8.230 nan 0.000 0.436 257 R N 0.266 120.910 120.500 0.240 0.000 2.083 257 R HA -0.144 4.196 4.340 -0.000 0.000 0.237 257 R C 2.344 178.719 176.300 0.125 0.000 1.137 257 R CA 1.219 57.445 56.100 0.209 0.000 0.951 257 R CB -0.476 29.848 30.300 0.041 0.000 0.851 257 R HN 0.302 nan 8.270 nan 0.000 0.434 258 L N 0.283 121.494 121.223 -0.020 0.000 1.994 258 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 258 L C 2.739 179.584 176.870 -0.042 0.000 1.071 258 L CA 1.385 56.122 54.840 -0.172 0.000 0.745 258 L CB -0.645 41.281 42.059 -0.223 0.000 0.892 258 L HN 0.279 nan 8.230 nan 0.000 0.431 259 A N -0.224 122.609 122.820 0.021 0.000 1.873 259 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 259 A C 2.161 179.787 177.584 0.070 0.000 1.193 259 A CA 2.040 54.098 52.037 0.034 0.000 0.629 259 A CB -1.083 17.924 19.000 0.013 0.000 0.826 259 A HN 0.406 nan 8.150 nan 0.000 0.447 260 F N 1.108 121.041 119.950 -0.029 0.000 2.069 260 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 260 F C 2.647 178.495 175.800 0.080 0.000 1.113 260 F CA 2.519 60.514 58.000 -0.008 0.000 1.214 260 F CB -0.655 38.367 39.000 0.037 0.000 0.978 260 F HN 0.226 nan 8.300 nan 0.000 0.474 261 T N 0.554 115.297 114.554 0.316 0.000 2.788 261 T HA -0.176 4.173 4.350 -0.000 0.000 0.268 261 T C 2.165 176.994 174.700 0.215 0.000 1.044 261 T CA 1.225 63.482 62.100 0.261 0.000 1.139 261 T CB -0.844 68.190 68.868 0.276 0.000 0.867 261 T HN 0.394 nan 8.240 nan 0.000 0.454 262 A N 1.880 124.833 122.820 0.222 0.000 1.873 262 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 262 A C 2.280 179.913 177.584 0.082 0.000 1.193 262 A CA 1.250 53.437 52.037 0.250 0.000 0.629 262 A CB -0.880 18.240 19.000 0.200 0.000 0.826 262 A HN 0.357 nan 8.150 nan 0.000 0.447 263 L N -0.302 120.914 121.223 -0.011 0.000 2.046 263 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 263 L C 2.718 179.539 176.870 -0.082 0.000 1.077 263 L CA 1.617 56.413 54.840 -0.073 0.000 0.747 263 L CB -1.332 40.637 42.059 -0.150 0.000 0.896 263 L HN 0.275 nan 8.230 nan 0.000 0.432 264 V N 0.045 119.881 119.914 -0.130 0.000 2.255 264 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 264 V C 2.705 178.776 176.094 -0.039 0.000 1.051 264 V CA 1.741 64.001 62.300 -0.066 0.000 1.018 264 V CB -0.587 31.216 31.823 -0.033 0.000 0.641 264 V HN 0.454 nan 8.190 nan 0.000 0.445 265 R N 0.176 120.676 120.500 0.000 0.000 2.096 265 R HA -0.207 4.133 4.340 -0.000 0.000 0.235 265 R C 2.347 178.626 176.300 -0.036 0.000 1.127 265 R CA 1.750 57.840 56.100 -0.017 0.000 0.968 265 R CB -0.348 29.956 30.300 0.007 0.000 0.861 265 R HN 0.859 nan 8.270 nan 0.000 0.440 266 E N 0.100 120.288 120.200 -0.021 0.000 2.107 266 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 266 E C 1.384 177.969 176.600 -0.025 0.000 0.982 266 E CA 1.391 57.777 56.400 -0.024 0.000 0.809 266 E CB -0.177 29.515 29.700 -0.014 0.000 0.756 266 E HN 0.006 nan 8.360 nan 0.000 0.459 267 T N 1.478 116.020 114.554 -0.020 0.000 2.777 267 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 267 T C 1.869 176.558 174.700 -0.019 0.000 1.040 267 T CA 1.152 63.250 62.100 -0.004 0.000 1.141 267 T CB -0.176 68.716 68.868 0.038 0.000 0.868 267 T HN 0.105 nan 8.240 nan 0.000 0.444 268 L N 0.560 121.743 121.223 -0.066 0.000 2.056 268 L HA 0.023 4.362 4.340 -0.000 0.000 0.207 268 L C 3.004 179.835 176.870 -0.065 0.000 1.078 268 L CA 1.323 56.098 54.840 -0.109 0.000 0.749 268 L CB -0.881 41.053 42.059 -0.209 0.000 0.901 268 L HN 0.354 nan 8.230 nan 0.000 0.433 269 G N -0.081 108.685 108.800 -0.057 0.000 2.422 269 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 269 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 269 G C 1.636 176.518 174.900 -0.030 0.000 1.146 269 G CA 0.467 45.540 45.100 -0.045 0.000 0.769 269 G HN 0.316 nan 8.290 nan 0.000 0.547 270 K N 0.254 120.639 120.400 -0.025 0.000 2.418 270 K HA 0.080 4.400 4.320 -0.000 0.000 0.195 270 K C -0.077 176.517 176.600 -0.010 0.000 1.035 270 K CA 0.252 56.529 56.287 -0.017 0.000 1.003 270 K CB 0.274 32.765 32.500 -0.015 0.000 0.793 270 K HN 0.181 nan 8.250 nan 0.000 0.494 271 N N 0.751 119.446 118.700 -0.008 0.000 2.725 271 N HA 0.124 4.864 4.740 -0.000 0.000 0.248 271 N C -2.589 172.928 175.510 0.011 0.000 1.402 271 N CA -1.000 52.052 53.050 0.003 0.000 0.766 271 N CB 1.589 40.081 38.487 0.009 0.000 1.223 271 N HN -0.178 nan 8.380 nan 0.000 0.515 272 P HA -0.125 nan 4.420 nan 0.000 0.218 272 P C 1.027 178.361 177.300 0.057 0.000 1.146 272 P CA 1.346 64.458 63.100 0.019 0.000 0.813 272 P CB 0.504 32.212 31.700 0.012 0.000 0.778 273 K N -0.889 119.553 120.400 0.069 0.000 2.366 273 K HA -0.029 4.291 4.320 -0.000 0.000 0.198 273 K C 0.797 177.508 176.600 0.184 0.000 1.044 273 K CA 0.294 56.657 56.287 0.126 0.000 0.973 273 K CB -0.369 32.184 32.500 0.089 0.000 0.767 273 K HN 0.107 nan 8.250 nan 0.000 0.475 274 E N 0.523 120.787 120.200 0.106 0.000 2.417 274 E HA -0.049 4.301 4.350 -0.000 0.000 0.261 274 E C -0.279 176.460 176.600 0.231 0.000 1.000 274 E CA 0.151 56.600 56.400 0.081 0.000 0.919 274 E CB 0.214 29.961 29.700 0.078 0.000 0.955 274 E HN 0.264 nan 8.360 nan 0.000 0.455 275 F N 1.325 121.357 119.950 0.137 0.000 2.944 275 F HA 0.351 4.878 4.527 -0.000 0.000 0.332 275 F C -0.263 175.654 175.800 0.196 0.000 1.215 275 F CA -0.928 57.182 58.000 0.185 0.000 1.079 275 F CB 0.138 39.199 39.000 0.102 0.000 1.272 275 F HN 0.251 nan 8.300 nan 0.000 0.509 276 D N 3.560 123.933 120.400 -0.046 0.000 2.380 276 D HA 0.293 4.933 4.640 -0.000 0.000 0.230 276 D C -1.755 174.473 176.300 -0.120 0.000 1.154 276 D CA -2.346 51.599 54.000 -0.091 0.000 0.859 276 D CB 1.880 42.572 40.800 -0.181 0.000 1.045 276 D HN -0.038 nan 8.370 nan 0.000 0.495 277 P HA -0.216 nan 4.420 nan 0.000 0.216 277 P C 1.275 178.136 177.300 -0.732 0.000 1.154 277 P CA 1.532 64.180 63.100 -0.753 0.000 0.865 277 P CB 0.012 31.541 31.700 -0.285 0.000 0.789 278 R N -0.350 119.952 120.500 -0.331 0.000 2.200 278 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 278 R C 1.475 177.651 176.300 -0.206 0.000 1.127 278 R CA 1.152 57.119 56.100 -0.222 0.000 0.989 278 R CB -0.903 29.323 30.300 -0.123 0.000 0.869 278 R HN 0.139 nan 8.270 nan 0.000 0.459 279 K N 0.965 121.244 120.400 -0.201 0.000 2.288 279 K HA -0.093 4.227 4.320 -0.000 0.000 0.201 279 K C 1.616 178.210 176.600 -0.009 0.000 1.048 279 K CA 1.238 57.476 56.287 -0.081 0.000 0.956 279 K CB -0.084 32.403 32.500 -0.023 0.000 0.746 279 K HN 0.590 nan 8.250 nan 0.000 0.461 280 Y N -2.679 117.592 120.300 -0.049 0.000 2.483 280 Y HA 0.318 4.868 4.550 -0.000 0.000 0.258 280 Y C 1.680 177.496 175.900 -0.141 0.000 1.083 280 Y CA -0.353 57.699 58.100 -0.080 0.000 1.283 280 Y CB -0.401 38.029 38.460 -0.050 0.000 1.178 280 Y HN -0.229 nan 8.280 nan 0.000 0.515 281 L N 0.609 121.675 121.223 -0.261 0.000 2.249 281 L HA 0.207 4.547 4.340 -0.000 0.000 0.207 281 L C 2.537 179.336 176.870 -0.118 0.000 1.090 281 L CA 0.896 55.643 54.840 -0.155 0.000 0.802 281 L CB -0.658 41.374 42.059 -0.045 0.000 0.947 281 L HN 0.470 nan 8.230 nan 0.000 0.453 282 G N 1.733 110.463 108.800 -0.117 0.000 2.480 282 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 282 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 282 G C -0.519 174.327 174.900 -0.089 0.000 1.200 282 G CA 0.866 45.919 45.100 -0.079 0.000 0.782 282 G HN 0.286 nan 8.290 nan 0.000 0.554 283 P HA 0.026 nan 4.420 nan 0.000 0.223 283 P C 1.865 179.074 177.300 -0.152 0.000 1.151 283 P CA 1.620 64.660 63.100 -0.100 0.000 0.787 283 P CB -0.032 31.623 31.700 -0.075 0.000 0.788 284 A N 1.008 123.670 122.820 -0.263 0.000 1.898 284 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 284 A C 2.531 179.980 177.584 -0.225 0.000 1.181 284 A CA 1.467 53.208 52.037 -0.493 0.000 0.620 284 A CB -1.274 16.928 19.000 -1.331 0.000 0.819 284 A HN 0.074 nan 8.150 nan 0.000 0.442 285 R N -0.605 119.850 120.500 -0.075 0.000 2.120 285 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 285 R C 1.746 177.998 176.300 -0.079 0.000 1.123 285 R CA 1.481 57.581 56.100 -0.001 0.000 0.975 285 R CB -0.151 30.167 30.300 0.030 0.000 0.866 285 R HN 0.410 nan 8.270 nan 0.000 0.446 286 E N 0.369 120.519 120.200 -0.083 0.000 2.106 286 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 286 E C 1.812 178.358 176.600 -0.090 0.000 0.984 286 E CA 1.219 57.570 56.400 -0.083 0.000 0.806 286 E CB -0.128 29.528 29.700 -0.072 0.000 0.750 286 E HN 0.466 nan 8.360 nan 0.000 0.458 287 A N 0.778 123.543 122.820 -0.092 0.000 1.898 287 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 287 A C 2.572 180.101 177.584 -0.091 0.000 1.181 287 A CA 1.308 53.296 52.037 -0.081 0.000 0.620 287 A CB -0.583 18.373 19.000 -0.072 0.000 0.819 287 A HN 0.133 nan 8.150 nan 0.000 0.442 288 V N 0.459 120.304 119.914 -0.115 0.000 2.343 288 V HA -0.272 3.847 4.120 -0.000 0.000 0.247 288 V C 2.526 178.513 176.094 -0.179 0.000 1.051 288 V CA 2.354 64.556 62.300 -0.165 0.000 1.036 288 V CB -0.698 30.918 31.823 -0.346 0.000 0.654 288 V HN 0.713 nan 8.190 nan 0.000 0.451 289 K N 0.278 120.577 120.400 -0.168 0.000 2.057 289 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 289 K C 2.085 178.591 176.600 -0.157 0.000 1.049 289 K CA 1.926 58.110 56.287 -0.171 0.000 0.931 289 K CB -0.139 32.281 32.500 -0.133 0.000 0.714 289 K HN 0.585 nan 8.250 nan 0.000 0.440 290 E N 0.094 120.221 120.200 -0.122 0.000 2.110 290 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 290 E C 2.008 178.541 176.600 -0.113 0.000 0.988 290 E CA 1.240 57.577 56.400 -0.105 0.000 0.804 290 E CB 0.074 29.725 29.700 -0.081 0.000 0.745 290 E HN 0.116 nan 8.360 nan 0.000 0.458 291 V N 1.008 120.855 119.914 -0.111 0.000 2.295 291 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 291 V C 2.362 178.375 176.094 -0.134 0.000 1.049 291 V CA 1.302 63.545 62.300 -0.095 0.000 1.024 291 V CB -0.338 31.451 31.823 -0.057 0.000 0.648 291 V HN 0.129 nan 8.190 nan 0.000 0.447 292 V N -0.153 119.621 119.914 -0.233 0.000 2.287 292 V HA -0.307 3.812 4.120 -0.000 0.000 0.248 292 V C 2.444 178.364 176.094 -0.290 0.000 1.053 292 V CA 2.111 64.147 62.300 -0.441 0.000 1.027 292 V CB -0.793 30.600 31.823 -0.716 0.000 0.646 292 V HN 0.539 nan 8.190 nan 0.000 0.447 293 K N 0.900 121.170 120.400 -0.217 0.000 2.032 293 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 293 K C 2.470 178.986 176.600 -0.140 0.000 1.048 293 K CA 1.951 58.144 56.287 -0.155 0.000 0.927 293 K CB -0.495 31.931 32.500 -0.124 0.000 0.712 293 K HN 0.649 nan 8.250 nan 0.000 0.441 294 S N 1.036 116.654 115.700 -0.137 0.000 2.383 294 S HA -0.143 4.326 4.470 -0.000 0.000 0.229 294 S C 1.352 175.827 174.600 -0.209 0.000 1.030 294 S CA 0.414 58.531 58.200 -0.138 0.000 1.002 294 S CB -0.171 62.961 63.200 -0.113 0.000 0.829 294 S HN 0.083 nan 8.310 nan 0.000 0.467 298 L N 0.864 121.989 121.223 -0.164 0.000 2.042 298 L HA 0.126 4.466 4.340 -0.000 0.000 0.210 298 L C 1.723 178.641 176.870 0.080 0.000 1.076 298 L CA 2.085 56.862 54.840 -0.106 0.000 0.749 298 L CB -0.508 41.418 42.059 -0.222 0.000 0.893 298 L HN 0.284 nan 8.230 nan 0.000 0.432 299 F N 0.643 120.619 119.950 0.043 0.000 2.558 299 F HA 0.295 4.822 4.527 -0.000 0.000 0.298 299 F C 2.099 177.946 175.800 0.077 0.000 1.119 299 F CA 0.265 58.299 58.000 0.057 0.000 1.451 299 F CB -1.280 37.758 39.000 0.062 0.000 1.091 299 F HN 0.256 nan 8.300 nan 0.000 0.563 300 G N -0.117 108.798 108.800 0.191 0.000 2.137 300 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.237 300 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.237 300 G C 1.122 175.991 174.900 -0.051 0.000 1.002 300 G CA 0.644 45.801 45.100 0.095 0.000 0.702 300 G HN 0.500 nan 8.290 nan 0.000 0.515 301 S N -1.173 114.502 115.700 -0.042 0.000 2.575 301 S HA 0.385 4.855 4.470 -0.000 0.000 0.215 301 S C 1.262 175.731 174.600 -0.219 0.000 0.966 301 S CA 0.717 58.768 58.200 -0.248 0.000 0.911 301 S CB 0.085 63.285 63.200 -0.000 0.000 0.780 301 S HN 1.862 nan 8.310 nan 0.000 0.514 302 V N 0.255 120.090 119.914 -0.133 0.000 2.694 302 V HA 0.575 4.695 4.120 -0.000 0.000 0.306 302 V C 1.502 177.518 176.094 -0.129 0.000 1.054 302 V CA 0.242 62.479 62.300 -0.106 0.000 1.161 302 V CB -0.490 31.288 31.823 -0.075 0.000 0.916 302 V HN 0.902 nan 8.190 nan 0.000 0.490 303 G N 4.023 112.763 108.800 -0.100 0.000 2.189 303 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.267 303 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.267 303 G C 0.832 175.666 174.900 -0.110 0.000 0.975 303 G CA 0.549 45.596 45.100 -0.088 0.000 0.644 303 G HN 0.803 nan 8.290 nan 0.000 0.537 304 R N 0.419 120.814 120.500 -0.175 0.000 2.310 304 R HA 0.471 4.811 4.340 -0.000 0.000 0.202 304 R C 1.859 178.115 176.300 -0.073 0.000 0.933 304 R CA 0.816 56.798 56.100 -0.198 0.000 1.054 304 R CB -0.590 29.389 30.300 -0.535 0.000 0.985 304 R HN 0.790 nan 8.270 nan 0.000 0.489 305 A N 0.000 122.789 122.820 -0.051 0.000 2.254 305 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 305 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 305 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 305 A HN 0.000 nan 8.150 nan 0.000 0.486