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_B DATA FIRST_RESID 2 DATA SEQUENCE LVTGLEILRK ARAEGYGVGA FNTNNXEFTQ AILEAAEEXK SPVILALSEG DATA SEQUENCE AXKYGGRALT RXVVALAQEA RVPVAVHLDH GSSYESVLKA LREGFTSVXI DATA SEQUENCE DKSHEDFETN VRETKRVVEA AHAVGVTVEA ELGRLAGIXX 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 0.000 176.889 176.870 0.032 0.000 1.165 2 L CA 0.000 54.854 54.840 0.024 0.000 0.813 2 L CB 0.000 42.074 42.059 0.025 0.000 0.961 3 V N -0.723 119.217 119.914 0.043 0.000 3.188 3 V HA 0.776 4.896 4.120 0.001 0.000 0.305 3 V C -0.062 176.082 176.094 0.083 0.000 1.232 3 V CA -0.303 62.028 62.300 0.052 0.000 1.043 3 V CB 1.838 33.687 31.823 0.042 0.000 1.068 3 V HN 0.825 nan 8.190 nan 0.000 0.439 4 T N -0.544 114.064 114.554 0.090 0.000 2.788 4 T HA 0.526 4.876 4.350 0.001 0.000 0.280 4 T C 1.386 176.195 174.700 0.181 0.000 0.984 4 T CA 0.326 62.507 62.100 0.135 0.000 0.972 4 T CB 0.933 69.867 68.868 0.111 0.000 1.039 4 T HN 1.576 nan 8.240 nan 0.000 0.530 5 G N -0.202 108.771 108.800 0.289 0.000 2.453 5 G HA2 -0.110 3.850 3.960 0.001 0.000 0.215 5 G HA3 -0.110 3.850 3.960 0.001 0.000 0.215 5 G C 1.449 176.352 174.900 0.005 0.000 1.201 5 G CA 0.565 45.800 45.100 0.226 0.000 0.784 5 G HN 0.727 nan 8.290 nan 0.000 0.545 6 L N 0.665 121.985 121.223 0.162 0.000 2.064 6 L HA -0.264 4.076 4.340 0.001 0.000 0.216 6 L C 2.798 179.687 176.870 0.032 0.000 1.077 6 L CA 2.392 57.305 54.840 0.123 0.000 0.766 6 L CB -0.414 41.751 42.059 0.176 0.000 0.890 6 L HN 0.551 nan 8.230 nan 0.000 0.435 7 E N 0.966 121.190 120.200 0.040 0.000 2.054 7 E HA -0.304 4.046 4.350 0.001 0.000 0.225 7 E C 1.860 178.463 176.600 0.004 0.000 1.048 7 E CA 3.090 59.504 56.400 0.024 0.000 0.899 7 E CB -0.462 29.259 29.700 0.035 0.000 0.801 7 E HN 0.621 nan 8.360 nan 0.000 0.495 8 I N -1.278 119.290 120.570 -0.003 0.000 2.761 8 I HA -0.036 4.134 4.170 0.001 0.000 0.261 8 I C 2.344 178.424 176.117 -0.062 0.000 1.198 8 I CA 0.651 61.949 61.300 -0.004 0.000 1.482 8 I CB -0.446 37.568 38.000 0.023 0.000 1.100 8 I HN 0.142 nan 8.210 nan 0.000 0.445 9 L N 0.909 122.065 121.223 -0.113 0.000 2.131 9 L HA -0.101 4.239 4.340 0.001 0.000 0.210 9 L C 2.905 179.682 176.870 -0.155 0.000 1.092 9 L CA 1.322 56.055 54.840 -0.178 0.000 0.759 9 L CB -0.579 41.309 42.059 -0.285 0.000 0.903 9 L HN 0.224 nan 8.230 nan 0.000 0.435 10 R N 0.307 120.748 120.500 -0.097 0.000 2.066 10 R HA -0.134 4.206 4.340 0.001 0.000 0.232 10 R C 2.343 178.572 176.300 -0.118 0.000 1.131 10 R CA 1.285 57.338 56.100 -0.078 0.000 0.955 10 R CB -0.142 30.139 30.300 -0.032 0.000 0.851 10 R HN 0.289 nan 8.270 nan 0.000 0.432 11 K N 0.223 120.557 120.400 -0.111 0.000 2.147 11 K HA -0.093 4.228 4.320 0.001 0.000 0.205 11 K C 2.124 178.498 176.600 -0.376 0.000 1.049 11 K CA 1.201 57.413 56.287 -0.126 0.000 0.936 11 K CB -0.121 32.373 32.500 -0.009 0.000 0.722 11 K HN 0.153 nan 8.250 nan 0.000 0.446 12 A N 1.862 124.363 122.820 -0.533 0.000 1.851 12 A HA -0.238 4.082 4.320 0.001 0.000 0.216 12 A C 2.152 179.344 177.584 -0.654 0.000 1.195 12 A CA 1.838 53.254 52.037 -1.036 0.000 0.622 12 A CB -0.588 18.081 19.000 -0.551 0.000 0.831 12 A HN 0.266 nan 8.150 nan 0.000 0.444 13 R N -0.504 119.793 120.500 -0.338 0.000 2.081 13 R HA -0.062 4.278 4.340 0.001 0.000 0.235 13 R C 2.237 178.442 176.300 -0.158 0.000 1.131 13 R CA 1.497 57.475 56.100 -0.203 0.000 0.960 13 R CB -0.429 29.797 30.300 -0.124 0.000 0.856 13 R HN 0.434 nan 8.270 nan 0.000 0.436 14 A N 0.671 123.402 122.820 -0.147 0.000 1.972 14 A HA -0.106 4.214 4.320 0.001 0.000 0.219 14 A C 1.747 179.286 177.584 -0.075 0.000 1.169 14 A CA 1.306 53.291 52.037 -0.086 0.000 0.635 14 A CB -0.212 18.751 19.000 -0.062 0.000 0.810 14 A HN 0.371 nan 8.150 nan 0.000 0.446 15 E N -1.508 118.610 120.200 -0.136 0.000 2.442 15 E HA 0.157 4.507 4.350 0.001 0.000 0.195 15 E C 1.041 177.661 176.600 0.033 0.000 1.030 15 E CA 0.631 57.023 56.400 -0.014 0.000 0.869 15 E CB 0.057 29.827 29.700 0.117 0.000 0.857 15 E HN 0.757 nan 8.360 nan 0.000 0.505 16 G N 1.732 110.493 108.800 -0.064 0.000 2.171 16 G HA2 -0.273 3.687 3.960 0.001 0.000 0.238 16 G HA3 -0.273 3.687 3.960 0.001 0.000 0.238 16 G C -0.202 174.756 174.900 0.097 0.000 1.039 16 G CA 0.796 45.900 45.100 0.008 0.000 0.759 16 G HN 0.316 nan 8.290 nan 0.000 0.501 17 Y N -2.000 118.302 120.300 0.005 0.000 2.669 17 Y HA 0.844 5.395 4.550 0.001 0.000 0.335 17 Y C 0.346 176.241 175.900 -0.008 0.000 1.116 17 Y CA -1.688 56.423 58.100 0.018 0.000 1.081 17 Y CB 0.841 39.322 38.460 0.034 0.000 1.297 17 Y HN 0.616 nan 8.280 nan 0.000 0.484 18 G N 0.274 109.246 108.800 0.287 0.000 2.481 18 G HA2 0.577 4.537 3.960 0.001 0.000 0.315 18 G HA3 0.577 4.537 3.960 0.001 0.000 0.315 18 G C -2.009 172.995 174.900 0.172 0.000 1.231 18 G CA -1.101 44.031 45.100 0.054 0.000 0.968 18 G HN 0.626 nan 8.290 nan 0.000 0.482 19 V N 0.831 120.750 119.914 0.008 0.000 2.398 19 V HA 0.643 4.763 4.120 0.001 0.000 0.286 19 V C 0.952 177.010 176.094 -0.060 0.000 1.026 19 V CA -0.474 61.870 62.300 0.074 0.000 0.868 19 V CB 1.384 33.219 31.823 0.021 0.000 0.982 19 V HN 0.936 nan 8.190 nan 0.000 0.443 20 G N 3.454 112.357 108.800 0.171 0.000 2.370 20 G HA2 0.563 4.524 3.960 0.001 0.000 0.272 20 G HA3 0.563 4.524 3.960 0.001 0.000 0.272 20 G C -0.091 174.664 174.900 -0.241 0.000 1.208 20 G CA 0.006 45.107 45.100 0.002 0.000 0.856 20 G HN 1.070 nan 8.290 nan 0.000 0.500 21 A N 2.018 124.530 122.820 -0.514 0.000 2.276 21 A HA 0.795 5.115 4.320 0.001 0.000 0.316 21 A C -1.059 176.188 177.584 -0.563 0.000 1.229 21 A CA -0.557 51.265 52.037 -0.357 0.000 0.851 21 A CB 0.568 19.401 19.000 -0.277 0.000 1.165 21 A HN 0.559 nan 8.150 nan 0.000 0.513 22 F N 1.297 121.264 119.950 0.027 0.000 2.493 22 F HA 0.342 4.870 4.527 0.001 0.000 0.329 22 F C 0.256 176.090 175.800 0.056 0.000 1.126 22 F CA -0.651 57.387 58.000 0.064 0.000 0.937 22 F CB 1.909 40.953 39.000 0.073 0.000 1.146 22 F HN 0.588 nan 8.300 nan 0.000 0.442 23 N N 1.096 119.912 118.700 0.194 0.000 2.518 23 N HA 0.481 5.221 4.740 0.001 0.000 0.266 23 N C -0.753 174.824 175.510 0.111 0.000 1.196 23 N CA 0.187 53.303 53.050 0.111 0.000 0.947 23 N CB 0.841 39.356 38.487 0.047 0.000 1.098 23 N HN 0.515 nan 8.380 nan 0.000 0.450 24 T N 0.834 115.409 114.554 0.036 0.000 2.909 24 T HA 0.414 4.765 4.350 0.001 0.000 0.299 24 T C 0.205 174.841 174.700 -0.106 0.000 1.073 24 T CA -0.770 61.321 62.100 -0.016 0.000 0.999 24 T CB 1.249 70.168 68.868 0.086 0.000 1.098 24 T HN 0.466 nan 8.240 nan 0.000 0.477 25 N N 1.368 119.924 118.700 -0.239 0.000 2.145 25 N HA 0.098 4.838 4.740 0.001 0.000 0.219 25 N C -0.184 175.356 175.510 0.050 0.000 1.266 25 N CA -0.027 52.949 53.050 -0.124 0.000 0.902 25 N CB 0.857 39.138 38.487 -0.344 0.000 1.078 25 N HN 0.748 nan 8.380 nan 0.000 0.513 29 F N 1.566 121.486 119.950 -0.049 0.000 2.146 29 F HA -0.080 4.447 4.527 0.000 0.000 0.298 29 F C 2.290 178.071 175.800 -0.032 0.000 1.096 29 F CA 1.949 59.909 58.000 -0.067 0.000 1.275 29 F CB -0.450 38.474 39.000 -0.127 0.000 1.008 29 F HN 0.003 nan 8.300 nan 0.000 0.480 30 T N -0.436 114.220 114.554 0.170 0.000 2.746 30 T HA -0.235 4.116 4.350 0.001 0.000 0.267 30 T C 1.904 176.624 174.700 0.033 0.000 1.039 30 T CA 1.594 63.745 62.100 0.085 0.000 1.142 30 T CB -0.381 68.526 68.868 0.065 0.000 0.866 30 T HN 0.320 nan 8.240 nan 0.000 0.444 31 Q N 0.767 120.585 119.800 0.029 0.000 2.050 31 Q HA -0.024 4.316 4.340 0.001 0.000 0.202 31 Q C 2.818 178.797 176.000 -0.035 0.000 0.980 31 Q CA 1.431 57.233 55.803 -0.001 0.000 0.840 31 Q CB -0.409 28.333 28.738 0.006 0.000 0.898 31 Q HN 0.556 nan 8.270 nan 0.000 0.424 32 A N 1.132 123.920 122.820 -0.053 0.000 1.892 32 A HA -0.216 4.105 4.320 0.001 0.000 0.218 32 A C 2.086 179.587 177.584 -0.139 0.000 1.188 32 A CA 1.513 53.487 52.037 -0.105 0.000 0.631 32 A CB -0.788 18.117 19.000 -0.158 0.000 0.822 32 A HN 0.333 nan 8.150 nan 0.000 0.447 33 I N -0.569 119.924 120.570 -0.129 0.000 2.315 33 I HA -0.231 3.940 4.170 0.001 0.000 0.248 33 I C 2.327 178.361 176.117 -0.138 0.000 1.117 33 I CA 1.024 62.209 61.300 -0.191 0.000 1.404 33 I CB -0.278 37.663 38.000 -0.098 0.000 1.071 33 I HN 0.284 nan 8.210 nan 0.000 0.419 34 L N 0.086 121.266 121.223 -0.072 0.000 2.131 34 L HA -0.121 4.219 4.340 0.001 0.000 0.206 34 L C 2.457 179.292 176.870 -0.059 0.000 1.087 34 L CA 1.185 55.995 54.840 -0.051 0.000 0.767 34 L CB -0.492 41.551 42.059 -0.025 0.000 0.917 34 L HN 0.243 nan 8.230 nan 0.000 0.441 35 E N 0.439 120.601 120.200 -0.065 0.000 2.106 35 E HA -0.185 4.165 4.350 0.001 0.000 0.192 35 E C 2.321 178.874 176.600 -0.079 0.000 0.984 35 E CA 1.068 57.431 56.400 -0.062 0.000 0.806 35 E CB -0.131 29.534 29.700 -0.058 0.000 0.750 35 E HN 0.470 nan 8.360 nan 0.000 0.458 36 A N 1.796 124.548 122.820 -0.112 0.000 1.883 36 A HA -0.172 4.148 4.320 0.001 0.000 0.217 36 A C 2.444 179.962 177.584 -0.110 0.000 1.186 36 A CA 1.870 53.827 52.037 -0.134 0.000 0.624 36 A CB -0.751 18.122 19.000 -0.212 0.000 0.822 36 A HN 0.297 nan 8.150 nan 0.000 0.444 37 A N -0.610 122.148 122.820 -0.103 0.000 1.902 37 A HA -0.160 4.160 4.320 0.001 0.000 0.217 37 A C 1.981 179.538 177.584 -0.045 0.000 1.181 37 A CA 1.743 53.743 52.037 -0.061 0.000 0.623 37 A CB -0.435 18.542 19.000 -0.038 0.000 0.818 37 A HN 0.496 nan 8.150 nan 0.000 0.443 38 E N 0.820 120.993 120.200 -0.045 0.000 2.031 38 E HA -0.112 4.238 4.350 0.001 0.000 0.193 38 E C 0.874 177.450 176.600 -0.039 0.000 0.994 38 E CA 0.715 57.094 56.400 -0.036 0.000 0.800 38 E CB -0.428 29.252 29.700 -0.033 0.000 0.752 38 E HN 0.782 nan 8.360 nan 0.000 0.447 42 S N 1.455 117.139 115.700 -0.027 0.000 2.536 42 S HA 0.666 5.136 4.470 0.001 0.000 0.298 42 S C -2.681 171.929 174.600 0.016 0.000 1.083 42 S CA -1.729 56.463 58.200 -0.014 0.000 0.995 42 S CB 1.260 64.458 63.200 -0.003 0.000 1.058 42 S HN 0.001 nan 8.310 nan 0.000 0.488 43 P HA 0.375 nan 4.420 nan 0.000 0.274 43 P C -1.018 176.326 177.300 0.073 0.000 1.246 43 P CA -0.381 62.750 63.100 0.053 0.000 0.795 43 P CB 0.905 32.652 31.700 0.078 0.000 1.006 44 V N 1.385 121.333 119.914 0.057 0.000 3.204 44 V HA 0.467 4.587 4.120 0.001 0.000 0.298 44 V C -1.292 174.818 176.094 0.026 0.000 1.328 44 V CA -0.892 61.463 62.300 0.093 0.000 1.035 44 V CB 2.242 34.127 31.823 0.102 0.000 1.095 44 V HN 0.326 nan 8.190 nan 0.000 0.442 45 I N 4.918 125.503 120.570 0.024 0.000 2.465 45 I HA 0.477 4.647 4.170 0.001 0.000 0.291 45 I C -0.764 175.343 176.117 -0.016 0.000 1.014 45 I CA -0.613 60.614 61.300 -0.122 0.000 1.093 45 I CB 1.911 39.689 38.000 -0.370 0.000 1.267 45 I HN 0.376 nan 8.210 nan 0.000 0.431 46 L N 5.953 127.147 121.223 -0.047 0.000 2.264 46 L HA 0.611 4.952 4.340 0.001 0.000 0.289 46 L C 0.192 177.042 176.870 -0.033 0.000 1.044 46 L CA -0.438 54.402 54.840 -0.001 0.000 0.807 46 L CB 1.351 43.389 42.059 -0.035 0.000 1.192 46 L HN 0.646 nan 8.230 nan 0.000 0.425 47 A N 5.248 128.084 122.820 0.026 0.000 2.276 47 A HA 0.774 5.094 4.320 0.001 0.000 0.316 47 A C -0.840 176.785 177.584 0.069 0.000 1.229 47 A CA -0.414 51.657 52.037 0.057 0.000 0.851 47 A CB 0.737 19.779 19.000 0.070 0.000 1.165 47 A HN 0.564 nan 8.150 nan 0.000 0.513 48 L N 2.848 124.139 121.223 0.114 0.000 2.377 48 L HA 0.338 4.678 4.340 0.001 0.000 0.270 48 L C 0.789 177.779 176.870 0.200 0.000 0.991 48 L CA 0.107 55.037 54.840 0.150 0.000 0.851 48 L CB 1.552 43.726 42.059 0.191 0.000 1.218 48 L HN 0.820 nan 8.230 nan 0.000 0.420 49 S N 0.835 116.607 115.700 0.119 0.000 2.617 49 S HA 0.193 4.663 4.470 0.001 0.000 0.255 49 S C 0.951 175.607 174.600 0.095 0.000 1.318 49 S CA -0.420 57.841 58.200 0.101 0.000 0.978 49 S CB 0.665 63.891 63.200 0.043 0.000 0.961 49 S HN 0.638 nan 8.310 nan 0.000 0.582 50 E N 0.509 120.748 120.200 0.064 0.000 2.208 50 E HA 0.014 4.364 4.350 0.001 0.000 0.193 50 E C 2.183 178.806 176.600 0.039 0.000 0.988 50 E CA 0.692 57.117 56.400 0.043 0.000 0.828 50 E CB -0.681 29.033 29.700 0.024 0.000 0.763 50 E HN 0.845 nan 8.360 nan 0.000 0.478 51 G N 1.855 110.669 108.800 0.025 0.000 2.418 51 G HA2 -0.167 3.793 3.960 0.001 0.000 0.217 51 G HA3 -0.167 3.793 3.960 0.001 0.000 0.217 51 G C 0.879 175.803 174.900 0.039 0.000 1.158 51 G CA 0.712 45.820 45.100 0.014 0.000 0.771 51 G HN 0.353 nan 8.290 nan 0.000 0.545 55 Y N 1.751 122.045 120.300 -0.010 0.000 2.200 55 Y HA -0.059 4.492 4.550 0.001 0.000 0.290 55 Y C 1.842 177.736 175.900 -0.010 0.000 1.137 55 Y CA 2.615 60.706 58.100 -0.016 0.000 1.163 55 Y CB -0.283 38.156 38.460 -0.036 0.000 0.988 55 Y HN 0.198 nan 8.280 nan 0.000 0.518 56 G N -0.794 108.066 108.800 0.099 0.000 2.426 56 G HA2 0.251 4.212 3.960 0.001 0.000 0.214 56 G HA3 0.251 4.212 3.960 0.001 0.000 0.214 56 G C 1.114 176.005 174.900 -0.015 0.000 1.156 56 G CA 0.549 45.658 45.100 0.016 0.000 0.802 56 G HN 0.875 nan 8.290 nan 0.000 0.534 57 G N 0.187 108.995 108.800 0.013 0.000 2.578 57 G HA2 -0.344 3.616 3.960 0.001 0.000 0.275 57 G HA3 -0.344 3.616 3.960 0.001 0.000 0.275 57 G C 0.996 175.910 174.900 0.023 0.000 1.271 57 G CA 0.508 45.612 45.100 0.006 0.000 0.941 57 G HN 0.471 nan 8.290 nan 0.000 0.564 58 R N 0.087 120.595 120.500 0.013 0.000 2.096 58 R HA 0.046 4.386 4.340 0.001 0.000 0.235 58 R C 3.250 179.565 176.300 0.024 0.000 1.127 58 R CA 1.983 58.096 56.100 0.023 0.000 0.968 58 R CB -0.616 29.691 30.300 0.011 0.000 0.861 58 R HN 0.741 nan 8.270 nan 0.000 0.440 59 A N 1.465 124.289 122.820 0.006 0.000 1.873 59 A HA -0.214 4.107 4.320 0.001 0.000 0.218 59 A C 2.085 179.681 177.584 0.020 0.000 1.193 59 A CA 1.420 53.459 52.037 0.004 0.000 0.629 59 A CB -0.580 18.408 19.000 -0.019 0.000 0.826 59 A HN 0.247 nan 8.150 nan 0.000 0.447 60 L N 0.216 121.456 121.223 0.028 0.000 2.005 60 L HA -0.111 4.229 4.340 0.001 0.000 0.207 60 L C 2.854 179.762 176.870 0.065 0.000 1.072 60 L CA 3.157 58.026 54.840 0.048 0.000 0.744 60 L CB -1.201 40.897 42.059 0.066 0.000 0.895 60 L HN 0.601 nan 8.230 nan 0.000 0.433 61 T N -2.052 112.563 114.554 0.101 0.000 2.684 61 T HA -0.165 4.185 4.350 0.001 0.000 0.267 61 T C 1.475 176.235 174.700 0.099 0.000 1.036 61 T CA 0.633 62.824 62.100 0.151 0.000 1.148 61 T CB -0.486 68.531 68.868 0.248 0.000 0.863 61 T HN 0.308 nan 8.240 nan 0.000 0.436 65 V N 1.277 121.176 119.914 -0.024 0.000 2.407 65 V HA -0.195 3.925 4.120 0.001 0.000 0.248 65 V C 2.698 178.794 176.094 0.003 0.000 1.055 65 V CA 2.671 64.963 62.300 -0.012 0.000 1.049 65 V CB -0.830 31.007 31.823 0.024 0.000 0.662 65 V HN 0.607 nan 8.190 nan 0.000 0.455 66 A N -0.071 122.754 122.820 0.009 0.000 1.873 66 A HA -0.109 4.211 4.320 0.001 0.000 0.215 66 A C 2.208 179.795 177.584 0.005 0.000 1.186 66 A CA 1.655 53.698 52.037 0.010 0.000 0.616 66 A CB -0.503 18.504 19.000 0.013 0.000 0.823 66 A HN 0.490 nan 8.150 nan 0.000 0.442 67 L N -0.800 120.424 121.223 0.002 0.000 2.093 67 L HA -0.155 4.186 4.340 0.001 0.000 0.208 67 L C 3.081 179.949 176.870 -0.003 0.000 1.085 67 L CA 0.921 55.761 54.840 0.000 0.000 0.755 67 L CB -0.609 41.450 42.059 0.001 0.000 0.904 67 L HN 0.440 nan 8.230 nan 0.000 0.435 68 A N -0.262 122.554 122.820 -0.007 0.000 1.908 68 A HA -0.248 4.072 4.320 0.001 0.000 0.218 68 A C 2.248 179.832 177.584 0.000 0.000 1.181 68 A CA 1.579 53.612 52.037 -0.008 0.000 0.627 68 A CB -0.422 18.567 19.000 -0.018 0.000 0.818 68 A HN 0.482 nan 8.150 nan 0.000 0.445 69 Q N -0.616 119.186 119.800 0.003 0.000 2.079 69 Q HA -0.161 4.179 4.340 0.001 0.000 0.200 69 Q C 1.742 177.746 176.000 0.006 0.000 0.974 69 Q CA 1.486 57.293 55.803 0.008 0.000 0.840 69 Q CB -0.195 28.550 28.738 0.011 0.000 0.898 69 Q HN 0.763 nan 8.270 nan 0.000 0.430 70 E N 0.608 120.810 120.200 0.004 0.000 2.418 70 E HA 0.046 4.397 4.350 0.001 0.000 0.197 70 E C 0.207 176.807 176.600 -0.000 0.000 1.026 70 E CA -0.057 56.344 56.400 0.002 0.000 0.862 70 E CB 0.138 29.839 29.700 0.002 0.000 0.799 70 E HN 0.204 nan 8.360 nan 0.000 0.518 71 A N 1.112 123.932 122.820 -0.001 0.000 2.386 71 A HA 0.134 4.455 4.320 0.001 0.000 0.248 71 A C 0.916 178.499 177.584 -0.002 0.000 1.082 71 A CA -0.170 51.865 52.037 -0.004 0.000 0.789 71 A CB 0.488 19.485 19.000 -0.005 0.000 1.025 71 A HN 0.104 nan 8.150 nan 0.000 0.490 72 R N 0.052 120.549 120.500 -0.005 0.000 2.200 72 R HA 0.052 4.393 4.340 0.001 0.000 0.208 72 R C 0.637 176.936 176.300 -0.002 0.000 1.033 72 R CA 1.004 57.102 56.100 -0.004 0.000 1.000 72 R CB -0.271 30.025 30.300 -0.007 0.000 0.906 72 R HN 0.719 nan 8.270 nan 0.000 0.462 73 V N -1.069 118.843 119.914 -0.002 0.000 2.966 73 V HA 0.488 4.608 4.120 0.001 0.000 0.317 73 V C -2.572 173.527 176.094 0.008 0.000 1.070 73 V CA -2.995 59.306 62.300 0.002 0.000 1.008 73 V CB 1.414 33.236 31.823 -0.001 0.000 1.070 73 V HN -0.147 nan 8.190 nan 0.000 0.457 74 P HA 0.391 nan 4.420 nan 0.000 0.267 74 P C -0.984 176.326 177.300 0.016 0.000 1.205 74 P CA 0.119 63.230 63.100 0.019 0.000 0.765 74 P CB 0.858 32.574 31.700 0.027 0.000 0.828 75 V N 2.739 122.661 119.914 0.013 0.000 2.612 75 V HA 0.649 4.769 4.120 0.001 0.000 0.301 75 V C -0.150 175.948 176.094 0.007 0.000 1.059 75 V CA -0.721 61.582 62.300 0.004 0.000 0.886 75 V CB 1.856 33.679 31.823 0.000 0.000 1.007 75 V HN 0.635 nan 8.190 nan 0.000 0.426 76 A N 4.220 127.036 122.820 -0.008 0.000 2.337 76 A HA 0.932 5.252 4.320 0.001 0.000 0.331 76 A C -0.859 176.732 177.584 0.011 0.000 1.137 76 A CA -0.648 51.415 52.037 0.044 0.000 0.807 76 A CB 1.846 20.914 19.000 0.114 0.000 1.250 76 A HN 0.727 nan 8.150 nan 0.000 0.468 77 V N 3.193 123.151 119.914 0.074 0.000 2.350 77 V HA 0.322 4.442 4.120 0.001 0.000 0.285 77 V C -0.418 175.728 176.094 0.086 0.000 1.014 77 V CA -0.284 61.962 62.300 -0.089 0.000 0.831 77 V CB 0.643 32.269 31.823 -0.328 0.000 1.000 77 V HN 0.939 nan 8.190 nan 0.000 0.433 78 H N 4.187 123.195 119.070 -0.104 0.000 2.472 78 H HA 0.502 5.059 4.556 0.000 0.000 0.338 78 H C -0.855 174.612 175.328 0.231 0.000 1.133 78 H CA -1.044 55.065 56.048 0.101 0.000 1.216 78 H CB 2.722 32.553 29.762 0.115 0.000 1.497 78 H HN 0.431 nan 8.280 nan 0.000 0.500 79 L N 3.007 124.555 121.223 0.541 0.000 2.264 79 L HA 0.218 4.559 4.340 0.001 0.000 0.289 79 L C -0.507 176.509 176.870 0.243 0.000 1.044 79 L CA -0.296 54.842 54.840 0.497 0.000 0.807 79 L CB 0.790 42.978 42.059 0.215 0.000 1.192 79 L HN 0.581 nan 8.230 nan 0.000 0.425 80 D N 2.807 123.321 120.400 0.190 0.000 2.210 80 D HA 0.302 4.943 4.640 0.001 0.000 0.249 80 D C -0.288 176.031 176.300 0.031 0.000 1.078 80 D CA 0.418 54.451 54.000 0.055 0.000 0.875 80 D CB 0.438 41.319 40.800 0.135 0.000 1.175 80 D HN 0.687 nan 8.370 nan 0.000 0.440 81 H N 0.803 119.888 119.070 0.025 0.000 2.506 81 H HA -0.140 4.417 4.556 0.000 0.000 0.323 81 H C 0.766 176.108 175.328 0.024 0.000 1.076 81 H CA 0.512 56.564 56.048 0.006 0.000 1.108 81 H CB -1.136 28.615 29.762 -0.019 0.000 1.569 81 H HN 0.421 nan 8.280 nan 0.000 0.399 82 G N 0.301 109.156 108.800 0.092 0.000 2.491 82 G HA2 0.247 4.207 3.960 0.001 0.000 0.238 82 G HA3 0.247 4.207 3.960 0.001 0.000 0.238 82 G C 0.955 175.901 174.900 0.076 0.000 1.277 82 G CA -0.058 45.075 45.100 0.056 0.000 0.851 82 G HN 0.521 nan 8.290 nan 0.000 0.573 83 S N -0.976 114.758 115.700 0.056 0.000 2.540 83 S HA 0.355 4.826 4.470 0.001 0.000 0.218 83 S C 0.871 175.515 174.600 0.074 0.000 0.977 83 S CA 0.480 58.722 58.200 0.071 0.000 0.918 83 S CB -0.056 63.170 63.200 0.043 0.000 0.806 83 S HN 1.388 nan 8.310 nan 0.000 0.496 84 S N -0.789 114.945 115.700 0.056 0.000 2.615 84 S HA 0.475 4.945 4.470 0.001 0.000 0.269 84 S C -0.025 174.621 174.600 0.077 0.000 1.161 84 S CA -0.698 57.546 58.200 0.073 0.000 0.817 84 S CB 0.239 63.475 63.200 0.059 0.000 1.131 84 S HN 0.051 nan 8.310 nan 0.000 0.467 85 Y N 1.508 121.797 120.300 -0.018 0.000 2.181 85 Y HA -0.043 4.507 4.550 0.001 0.000 0.288 85 Y C 1.972 177.849 175.900 -0.038 0.000 1.146 85 Y CA 2.496 60.577 58.100 -0.032 0.000 1.164 85 Y CB -0.460 37.981 38.460 -0.032 0.000 0.982 85 Y HN 0.842 nan 8.280 nan 0.000 0.515 86 E N -0.588 119.596 120.200 -0.027 0.000 2.110 86 E HA -0.184 4.167 4.350 0.001 0.000 0.193 86 E C 2.547 179.059 176.600 -0.146 0.000 0.988 86 E CA 1.387 57.724 56.400 -0.104 0.000 0.804 86 E CB -0.609 29.082 29.700 -0.015 0.000 0.745 86 E HN 0.352 nan 8.360 nan 0.000 0.458 87 S N -0.285 115.354 115.700 -0.102 0.000 2.368 87 S HA -0.133 4.337 4.470 0.001 0.000 0.225 87 S C 2.026 176.518 174.600 -0.181 0.000 1.030 87 S CA 1.119 59.251 58.200 -0.114 0.000 0.999 87 S CB -0.247 62.916 63.200 -0.061 0.000 0.844 87 S HN 0.113 nan 8.310 nan 0.000 0.459 88 V N 2.208 122.006 119.914 -0.193 0.000 2.343 88 V HA -0.135 3.986 4.120 0.001 0.000 0.247 88 V C 2.455 178.374 176.094 -0.293 0.000 1.051 88 V CA 1.837 64.000 62.300 -0.229 0.000 1.036 88 V CB -0.705 30.994 31.823 -0.207 0.000 0.654 88 V HN 0.490 nan 8.190 nan 0.000 0.451 89 L N -0.463 120.537 121.223 -0.372 0.000 2.042 89 L HA -0.240 4.100 4.340 0.001 0.000 0.210 89 L C 2.609 179.340 176.870 -0.233 0.000 1.076 89 L CA 1.816 56.459 54.840 -0.328 0.000 0.749 89 L CB -0.650 41.196 42.059 -0.355 0.000 0.893 89 L HN 0.323 nan 8.230 nan 0.000 0.432 90 K N -0.083 120.182 120.400 -0.224 0.000 2.097 90 K HA -0.132 4.188 4.320 0.001 0.000 0.206 90 K C 2.202 178.621 176.600 -0.301 0.000 1.049 90 K CA 1.292 57.456 56.287 -0.206 0.000 0.933 90 K CB -0.222 32.172 32.500 -0.175 0.000 0.717 90 K HN 0.289 nan 8.250 nan 0.000 0.442 91 A N 1.382 123.943 122.820 -0.432 0.000 1.930 91 A HA -0.092 4.228 4.320 0.001 0.000 0.217 91 A C 2.081 179.425 177.584 -0.400 0.000 1.175 91 A CA 1.075 52.640 52.037 -0.786 0.000 0.627 91 A CB -0.485 18.021 19.000 -0.824 0.000 0.815 91 A HN 0.136 nan 8.150 nan 0.000 0.443 92 L N -1.259 119.836 121.223 -0.215 0.000 2.056 92 L HA -0.147 4.193 4.340 0.001 0.000 0.207 92 L C 2.747 179.588 176.870 -0.049 0.000 1.078 92 L CA 1.578 56.368 54.840 -0.083 0.000 0.749 92 L CB -0.452 41.552 42.059 -0.092 0.000 0.901 92 L HN 0.373 nan 8.230 nan 0.000 0.433 93 R N 1.206 121.654 120.500 -0.087 0.000 2.091 93 R HA -0.177 4.163 4.340 0.001 0.000 0.238 93 R C 1.726 178.022 176.300 -0.007 0.000 1.136 93 R CA 1.568 57.639 56.100 -0.049 0.000 0.959 93 R CB -0.327 29.931 30.300 -0.069 0.000 0.856 93 R HN 0.371 nan 8.270 nan 0.000 0.437 94 E N -1.009 119.183 120.200 -0.013 0.000 2.463 94 E HA 0.123 4.474 4.350 0.001 0.000 0.191 94 E C 0.426 177.165 176.600 0.232 0.000 1.083 94 E CA 0.426 56.883 56.400 0.095 0.000 0.872 94 E CB 0.158 29.923 29.700 0.109 0.000 0.966 94 E HN 0.626 nan 8.360 nan 0.000 0.491 95 G N 1.199 110.112 108.800 0.190 0.000 2.136 95 G HA2 -0.278 3.682 3.960 0.001 0.000 0.242 95 G HA3 -0.278 3.682 3.960 0.001 0.000 0.242 95 G C 0.000 175.079 174.900 0.298 0.000 0.989 95 G CA -0.390 44.831 45.100 0.201 0.000 0.682 95 G HN 0.168 nan 8.290 nan 0.000 0.522 96 F N 1.113 121.079 119.950 0.027 0.000 2.553 96 F HA 0.383 4.910 4.527 0.000 0.000 0.356 96 F C 2.099 177.925 175.800 0.044 0.000 1.142 96 F CA 0.654 58.682 58.000 0.045 0.000 1.322 96 F CB 0.970 39.991 39.000 0.035 0.000 1.126 96 F HN 0.146 nan 8.300 nan 0.000 0.599 97 T N -2.648 112.023 114.554 0.195 0.000 3.086 97 T HA 0.296 4.646 4.350 0.001 0.000 0.250 97 T C 0.249 175.014 174.700 0.108 0.000 1.074 97 T CA 0.019 62.203 62.100 0.141 0.000 0.988 97 T CB -0.091 68.852 68.868 0.125 0.000 0.988 97 T HN 0.313 nan 8.240 nan 0.000 0.530 98 S N 0.356 116.097 115.700 0.069 0.000 2.543 98 S HA 0.658 5.129 4.470 0.001 0.000 0.273 98 S C -0.752 173.806 174.600 -0.071 0.000 1.152 98 S CA -0.701 57.410 58.200 -0.147 0.000 0.910 98 S CB 2.131 64.880 63.200 -0.751 0.000 1.105 98 S HN 0.614 nan 8.310 nan 0.000 0.465 102 D N 7.740 128.227 120.400 0.145 0.000 2.428 102 D HA 0.335 4.975 4.640 0.001 0.000 0.221 102 D C -0.317 176.104 176.300 0.201 0.000 1.123 102 D CA -0.082 54.035 54.000 0.196 0.000 0.869 102 D CB 0.833 41.796 40.800 0.272 0.000 1.032 102 D HN 0.301 nan 8.370 nan 0.000 0.506 103 K N 1.755 122.215 120.400 0.100 0.000 2.676 103 K HA 0.070 4.390 4.320 0.001 0.000 0.205 103 K C 1.211 177.688 176.600 -0.205 0.000 1.084 103 K CA -0.007 56.218 56.287 -0.104 0.000 1.057 103 K CB 0.482 32.932 32.500 -0.085 0.000 0.791 103 K HN 0.369 nan 8.250 nan 0.000 0.484 104 S N 0.478 116.164 115.700 -0.025 0.000 2.507 104 S HA -0.139 4.332 4.470 0.001 0.000 0.235 104 S C 1.572 176.149 174.600 -0.038 0.000 0.988 104 S CA 0.761 58.932 58.200 -0.047 0.000 0.944 104 S CB -0.642 62.570 63.200 0.019 0.000 0.762 104 S HN 0.459 nan 8.310 nan 0.000 0.526 105 H N 0.032 119.097 119.070 -0.007 0.000 2.548 105 H HA 0.348 4.905 4.556 0.001 0.000 0.265 105 H C 0.134 175.461 175.328 -0.003 0.000 0.969 105 H CA -0.058 55.986 56.048 -0.007 0.000 1.155 105 H CB -0.196 29.564 29.762 -0.005 0.000 1.394 105 H HN 0.333 nan 8.280 nan 0.000 0.570 106 E N 2.285 122.203 120.200 -0.469 0.000 2.312 106 E HA 0.075 4.426 4.350 0.001 0.000 0.259 106 E C -0.084 176.446 176.600 -0.117 0.000 1.122 106 E CA -0.482 55.744 56.400 -0.290 0.000 0.922 106 E CB 1.052 30.551 29.700 -0.337 0.000 1.109 106 E HN 0.505 nan 8.360 nan 0.000 0.442 107 D N -0.603 119.763 120.400 -0.057 0.000 2.360 107 D HA -0.083 4.558 4.640 0.001 0.000 0.242 107 D C 0.852 177.175 176.300 0.038 0.000 1.184 107 D CA -0.400 53.605 54.000 0.008 0.000 0.930 107 D CB 0.364 41.177 40.800 0.022 0.000 1.161 107 D HN 0.277 nan 8.370 nan 0.000 0.447 108 F N 0.466 120.373 119.950 -0.072 0.000 2.065 108 F HA -0.205 4.323 4.527 0.001 0.000 0.298 108 F C 2.099 177.892 175.800 -0.010 0.000 1.112 108 F CA 1.759 59.721 58.000 -0.063 0.000 1.212 108 F CB -0.184 38.789 39.000 -0.046 0.000 0.975 108 F HN 0.309 nan 8.300 nan 0.000 0.476 109 E N -0.391 119.796 120.200 -0.021 0.000 2.085 109 E HA -0.171 4.180 4.350 0.001 0.000 0.194 109 E C 2.275 178.792 176.600 -0.137 0.000 0.994 109 E CA 1.869 58.197 56.400 -0.120 0.000 0.801 109 E CB -0.997 28.695 29.700 -0.013 0.000 0.743 109 E HN 0.389 nan 8.360 nan 0.000 0.453 110 T N 1.604 116.103 114.554 -0.091 0.000 2.821 110 T HA -0.130 4.220 4.350 0.001 0.000 0.267 110 T C 1.704 176.344 174.700 -0.100 0.000 1.046 110 T CA 1.347 63.395 62.100 -0.087 0.000 1.139 110 T CB -0.216 68.607 68.868 -0.075 0.000 0.871 110 T HN 0.078 nan 8.240 nan 0.000 0.454 111 N N 1.039 119.669 118.700 -0.117 0.000 2.142 111 N HA -0.071 4.669 4.740 0.001 0.000 0.186 111 N C 1.799 177.345 175.510 0.061 0.000 1.023 111 N CA 0.921 53.938 53.050 -0.054 0.000 0.852 111 N CB -0.603 37.809 38.487 -0.125 0.000 0.998 111 N HN 0.186 nan 8.380 nan 0.000 0.424 112 V N 1.259 121.128 119.914 -0.074 0.000 2.295 112 V HA -0.169 3.951 4.120 0.001 0.000 0.246 112 V C 2.675 178.690 176.094 -0.132 0.000 1.049 112 V CA 1.799 64.027 62.300 -0.119 0.000 1.024 112 V CB -0.566 31.048 31.823 -0.348 0.000 0.648 112 V HN 0.370 nan 8.190 nan 0.000 0.447 113 R N -0.151 120.273 120.500 -0.127 0.000 2.080 113 R HA -0.181 4.159 4.340 0.001 0.000 0.236 113 R C 2.395 178.633 176.300 -0.104 0.000 1.137 113 R CA 1.884 57.916 56.100 -0.113 0.000 0.943 113 R CB -0.247 29.993 30.300 -0.099 0.000 0.846 113 R HN 0.514 nan 8.270 nan 0.000 0.431 114 E N -0.238 119.916 120.200 -0.076 0.000 2.051 114 E HA -0.151 4.200 4.350 0.001 0.000 0.192 114 E C 2.011 178.587 176.600 -0.039 0.000 0.991 114 E CA 1.915 58.284 56.400 -0.051 0.000 0.799 114 E CB -0.395 29.294 29.700 -0.019 0.000 0.748 114 E HN 0.424 nan 8.360 nan 0.000 0.449 115 T N 1.496 116.028 114.554 -0.037 0.000 2.746 115 T HA -0.157 4.193 4.350 0.001 0.000 0.267 115 T C 1.924 176.530 174.700 -0.156 0.000 1.039 115 T CA 1.539 63.591 62.100 -0.081 0.000 1.142 115 T CB -0.091 68.705 68.868 -0.120 0.000 0.866 115 T HN 0.134 nan 8.240 nan 0.000 0.444 116 K N 0.895 121.190 120.400 -0.175 0.000 2.057 116 K HA -0.081 4.239 4.320 0.001 0.000 0.207 116 K C 2.539 179.051 176.600 -0.146 0.000 1.049 116 K CA 1.078 57.254 56.287 -0.185 0.000 0.931 116 K CB -0.085 32.314 32.500 -0.168 0.000 0.714 116 K HN 0.145 nan 8.250 nan 0.000 0.440 117 R N 0.287 120.712 120.500 -0.124 0.000 2.120 117 R HA -0.101 4.240 4.340 0.001 0.000 0.234 117 R C 1.937 178.251 176.300 0.023 0.000 1.123 117 R CA 1.260 57.287 56.100 -0.120 0.000 0.975 117 R CB -0.032 30.113 30.300 -0.258 0.000 0.866 117 R HN 0.065 nan 8.270 nan 0.000 0.446 118 V N 0.004 119.943 119.914 0.043 0.000 2.453 118 V HA -0.176 3.944 4.120 0.001 0.000 0.247 118 V C 2.294 178.344 176.094 -0.073 0.000 1.048 118 V CA 1.317 63.661 62.300 0.073 0.000 1.049 118 V CB 0.005 31.840 31.823 0.020 0.000 0.672 118 V HN 0.175 nan 8.190 nan 0.000 0.457 119 V N 0.249 120.050 119.914 -0.189 0.000 2.343 119 V HA -0.281 3.840 4.120 0.001 0.000 0.247 119 V C 2.412 178.279 176.094 -0.379 0.000 1.051 119 V CA 2.219 64.278 62.300 -0.402 0.000 1.036 119 V CB -0.651 30.901 31.823 -0.452 0.000 0.654 119 V HN 0.649 nan 8.190 nan 0.000 0.451 120 E N 0.317 120.405 120.200 -0.186 0.000 2.110 120 E HA -0.165 4.186 4.350 0.001 0.000 0.193 120 E C 2.279 178.874 176.600 -0.009 0.000 0.988 120 E CA 1.282 57.631 56.400 -0.085 0.000 0.804 120 E CB -0.331 29.337 29.700 -0.053 0.000 0.745 120 E HN 0.618 nan 8.360 nan 0.000 0.458 121 A N 1.608 124.445 122.820 0.029 0.000 1.872 121 A HA 0.004 4.325 4.320 0.001 0.000 0.214 121 A C 2.418 180.014 177.584 0.020 0.000 1.187 121 A CA 1.419 53.489 52.037 0.055 0.000 0.614 121 A CB -0.646 18.415 19.000 0.102 0.000 0.826 121 A HN 0.273 nan 8.150 nan 0.000 0.442 122 A N -0.608 122.208 122.820 -0.007 0.000 1.877 122 A HA -0.217 4.103 4.320 0.001 0.000 0.216 122 A C 1.976 179.641 177.584 0.135 0.000 1.186 122 A CA 1.704 53.758 52.037 0.028 0.000 0.620 122 A CB -1.132 17.865 19.000 -0.004 0.000 0.822 122 A HN 0.755 nan 8.150 nan 0.000 0.443 123 H N -0.963 118.092 119.070 -0.026 0.000 2.423 123 H HA 0.014 4.571 4.556 0.000 0.000 0.297 123 H C 2.460 177.782 175.328 -0.010 0.000 1.075 123 H CA 0.450 56.485 56.048 -0.021 0.000 1.342 123 H CB 0.025 29.770 29.762 -0.029 0.000 1.395 123 H HN 0.579 nan 8.280 nan 0.000 0.530 124 A N 1.078 123.970 122.820 0.120 0.000 1.978 124 A HA -0.132 4.188 4.320 0.001 0.000 0.220 124 A C 2.072 179.684 177.584 0.046 0.000 1.170 124 A CA 1.789 53.865 52.037 0.065 0.000 0.636 124 A CB -0.463 18.565 19.000 0.046 0.000 0.810 124 A HN 0.324 nan 8.150 nan 0.000 0.448 125 V N -4.757 115.185 119.914 0.048 0.000 3.006 125 V HA 0.620 4.740 4.120 0.001 0.000 0.357 125 V C 0.919 177.034 176.094 0.035 0.000 1.377 125 V CA 0.344 62.664 62.300 0.033 0.000 1.198 125 V CB -0.792 31.045 31.823 0.024 0.000 1.216 125 V HN 1.487 nan 8.190 nan 0.000 0.520 126 G N 0.247 109.067 108.800 0.034 0.000 2.160 126 G HA2 -0.199 3.761 3.960 0.001 0.000 0.251 126 G HA3 -0.199 3.761 3.960 0.001 0.000 0.251 126 G C 0.017 174.937 174.900 0.033 0.000 1.008 126 G CA 0.324 45.434 45.100 0.016 0.000 0.724 126 G HN 0.954 nan 8.290 nan 0.000 0.514 127 V N 1.099 121.053 119.914 0.067 0.000 2.630 127 V HA 0.763 4.884 4.120 0.001 0.000 0.305 127 V C 1.012 177.179 176.094 0.122 0.000 1.046 127 V CA 0.014 62.362 62.300 0.080 0.000 0.934 127 V CB 1.784 33.648 31.823 0.068 0.000 1.003 127 V HN 0.660 nan 8.190 nan 0.000 0.451 128 T N 1.476 116.083 114.554 0.089 0.000 2.902 128 T HA 0.766 5.117 4.350 0.001 0.000 0.280 128 T C -0.541 174.118 174.700 -0.068 0.000 0.992 128 T CA -0.659 61.492 62.100 0.085 0.000 1.015 128 T CB 1.708 70.681 68.868 0.175 0.000 1.044 128 T HN 0.364 nan 8.240 nan 0.000 0.520 129 V N 1.021 120.779 119.914 -0.260 0.000 2.709 129 V HA 0.514 4.635 4.120 0.001 0.000 0.308 129 V C -0.344 175.303 176.094 -0.746 0.000 1.062 129 V CA -0.933 61.133 62.300 -0.389 0.000 0.901 129 V CB 1.732 33.388 31.823 -0.277 0.000 1.003 129 V HN 1.068 nan 8.190 nan 0.000 0.425 130 E N 2.798 122.699 120.200 -0.499 0.000 2.133 130 E HA 0.708 5.058 4.350 0.001 0.000 0.274 130 E C -0.317 176.224 176.600 -0.097 0.000 0.930 130 E CA -0.448 55.757 56.400 -0.325 0.000 0.770 130 E CB 1.609 31.373 29.700 0.106 0.000 1.104 130 E HN 0.903 nan 8.360 nan 0.000 0.403 131 A N 4.298 127.092 122.820 -0.043 0.000 2.264 131 A HA 0.440 4.760 4.320 0.001 0.000 0.304 131 A C -0.411 177.340 177.584 0.277 0.000 1.100 131 A CA -0.466 51.638 52.037 0.111 0.000 0.839 131 A CB 0.987 19.988 19.000 0.002 0.000 1.121 131 A HN 0.767 nan 8.150 nan 0.000 0.496 132 E N 0.147 120.577 120.200 0.383 0.000 2.265 132 E HA 0.499 4.849 4.350 0.001 0.000 0.262 132 E C -2.224 174.409 176.600 0.055 0.000 0.889 132 E CA -0.465 56.070 56.400 0.225 0.000 0.789 132 E CB 1.391 31.194 29.700 0.172 0.000 1.221 132 E HN 0.481 nan 8.360 nan 0.000 0.414 133 L N 4.239 125.451 121.223 -0.017 0.000 2.381 133 L HA 0.818 5.158 4.340 0.001 0.000 0.274 133 L C -0.313 176.513 176.870 -0.074 0.000 0.988 133 L CA 0.557 55.270 54.840 -0.210 0.000 0.824 133 L CB 1.669 43.561 42.059 -0.279 0.000 1.263 133 L HN 0.670 nan 8.230 nan 0.000 0.410 134 G N 3.711 112.465 108.800 -0.077 0.000 2.663 134 G HA2 -0.083 3.877 3.960 0.001 0.000 0.686 134 G HA3 -0.083 3.877 3.960 0.001 0.000 0.686 134 G C -1.044 173.852 174.900 -0.007 0.000 1.246 134 G CA -0.924 44.157 45.100 -0.033 0.000 0.795 134 G HN 0.686 nan 8.290 nan 0.000 0.627 135 R N -0.132 120.366 120.500 -0.002 0.000 2.460 135 R HA 0.482 4.822 4.340 0.001 0.000 0.303 135 R C 0.462 176.755 176.300 -0.013 0.000 0.968 135 R CA -0.891 55.210 56.100 0.001 0.000 0.889 135 R CB 1.256 31.560 30.300 0.007 0.000 1.123 135 R HN 0.451 nan 8.270 nan 0.000 0.455 136 L N 3.356 124.557 121.223 -0.038 0.000 2.515 136 L HA 0.302 4.642 4.340 0.001 0.000 0.281 136 L C 0.033 176.864 176.870 -0.065 0.000 1.131 136 L CA 0.073 54.868 54.840 -0.076 0.000 0.905 136 L CB 0.300 42.249 42.059 -0.184 0.000 1.246 136 L HN 0.715 nan 8.230 nan 0.000 0.463 137 A N 2.758 125.559 122.820 -0.032 0.000 2.566 137 A HA 0.699 5.019 4.320 0.001 0.000 0.297 137 A C -0.122 177.470 177.584 0.014 0.000 1.059 137 A CA -0.220 51.812 52.037 -0.009 0.000 0.691 137 A CB 1.160 20.160 19.000 -0.000 0.000 1.282 137 A HN 0.625 nan 8.150 nan 0.000 0.401 138 G N -0.114 108.703 108.800 0.029 0.000 2.616 138 G HA2 0.608 4.568 3.960 0.001 0.000 0.268 138 G HA3 0.608 4.568 3.960 0.001 0.000 0.268 138 G C -0.331 174.613 174.900 0.073 0.000 1.213 138 G CA 0.086 45.222 45.100 0.059 0.000 0.926 138 G HN 1.114 nan 8.290 nan 0.000 0.523 148 K N 1.327 121.715 120.400 -0.020 0.000 2.113 148 K HA -0.142 4.179 4.320 0.001 0.000 0.208 148 K C 1.610 178.200 176.600 -0.016 0.000 1.047 148 K CA 2.046 58.319 56.287 -0.022 0.000 0.928 148 K CB -0.343 32.138 32.500 -0.031 0.000 0.716 148 K HN 0.570 nan 8.250 nan 0.000 0.446 149 D N -0.149 120.243 120.400 -0.014 0.000 2.348 149 D HA 0.014 4.654 4.640 0.001 0.000 0.211 149 D C 0.183 176.477 176.300 -0.010 0.000 0.998 149 D CA 0.663 54.656 54.000 -0.011 0.000 0.873 149 D CB -0.047 40.747 40.800 -0.009 0.000 0.925 149 D HN 0.033 nan 8.370 nan 0.000 0.524 150 A N 0.526 123.342 122.820 -0.007 0.000 2.475 150 A HA -0.193 4.127 4.320 0.001 0.000 0.295 150 A C 0.684 178.263 177.584 -0.009 0.000 1.457 150 A CA 0.759 52.791 52.037 -0.008 0.000 0.734 150 A CB -2.467 16.522 19.000 -0.019 0.000 1.118 150 A HN 0.489 nan 8.150 nan 0.000 0.400 151 L N -0.533 120.691 121.223 0.000 0.000 2.640 151 L HA 0.362 4.703 4.340 0.001 0.000 0.230 151 L C 0.815 177.686 176.870 0.001 0.000 1.123 151 L CA 0.052 54.892 54.840 -0.000 0.000 0.900 151 L CB -0.064 41.998 42.059 0.006 0.000 1.146 151 L HN 0.678 nan 8.230 nan 0.000 0.484 152 L N -0.961 120.265 121.223 0.006 0.000 2.416 152 L HA 0.314 4.655 4.340 0.001 0.000 0.263 152 L C 0.473 177.338 176.870 -0.008 0.000 1.065 152 L CA -0.755 54.089 54.840 0.007 0.000 0.798 152 L CB 0.995 43.071 42.059 0.028 0.000 1.267 152 L HN -0.164 nan 8.230 nan 0.000 0.467 153 T N 1.377 115.927 114.554 -0.006 0.000 2.867 153 T HA -0.014 4.336 4.350 0.001 0.000 0.297 153 T C 0.202 174.893 174.700 -0.016 0.000 0.989 153 T CA -0.061 62.032 62.100 -0.013 0.000 1.159 153 T CB -0.240 68.630 68.868 0.004 0.000 0.928 153 T HN 0.371 nan 8.240 nan 0.000 0.538 154 N N 5.123 123.801 118.700 -0.037 0.000 2.420 154 N HA 0.120 4.860 4.740 0.001 0.000 0.249 154 N C -1.390 174.105 175.510 -0.027 0.000 1.033 154 N CA -2.325 50.699 53.050 -0.043 0.000 0.944 154 N CB 1.539 39.974 38.487 -0.086 0.000 1.113 154 N HN 0.237 nan 8.380 nan 0.000 0.502 155 P HA -0.173 nan 4.420 nan 0.000 0.216 155 P C 0.793 178.098 177.300 0.008 0.000 1.153 155 P CA 1.279 64.385 63.100 0.009 0.000 0.858 155 P CB 0.631 32.337 31.700 0.011 0.000 0.789 156 E N 0.158 120.350 120.200 -0.014 0.000 2.031 156 E HA -0.189 4.161 4.350 0.001 0.000 0.193 156 E C 2.227 178.811 176.600 -0.027 0.000 0.994 156 E CA 1.216 57.605 56.400 -0.019 0.000 0.800 156 E CB -0.782 28.894 29.700 -0.040 0.000 0.752 156 E HN 0.332 nan 8.360 nan 0.000 0.447 157 E N -0.421 119.726 120.200 -0.087 0.000 2.160 157 E HA -0.237 4.113 4.350 0.001 0.000 0.195 157 E C 1.852 178.484 176.600 0.053 0.000 0.991 157 E CA 0.973 57.275 56.400 -0.163 0.000 0.810 157 E CB -0.128 29.379 29.700 -0.321 0.000 0.742 157 E HN 0.280 nan 8.360 nan 0.000 0.466 158 A N 1.508 124.371 122.820 0.072 0.000 1.883 158 A HA -0.234 4.086 4.320 0.001 0.000 0.217 158 A C 2.201 179.908 177.584 0.204 0.000 1.186 158 A CA 1.755 53.892 52.037 0.167 0.000 0.624 158 A CB -0.615 18.448 19.000 0.106 0.000 0.822 158 A HN 0.278 nan 8.150 nan 0.000 0.444 159 R N -0.238 120.338 120.500 0.127 0.000 2.081 159 R HA -0.069 4.271 4.340 0.001 0.000 0.235 159 R C 1.924 178.309 176.300 0.141 0.000 1.131 159 R CA 1.766 57.932 56.100 0.110 0.000 0.960 159 R CB -0.426 29.914 30.300 0.067 0.000 0.856 159 R HN 0.545 nan 8.270 nan 0.000 0.436 160 I N 0.454 121.129 120.570 0.175 0.000 2.226 160 I HA -0.187 3.983 4.170 0.001 0.000 0.245 160 I C 1.418 177.749 176.117 0.356 0.000 1.100 160 I CA 0.284 61.725 61.300 0.235 0.000 1.374 160 I CB -0.372 37.773 38.000 0.240 0.000 1.057 160 I HN 0.089 nan 8.210 nan 0.000 0.413 164 R N 1.279 121.759 120.500 -0.032 0.000 2.075 164 R HA -0.009 4.331 4.340 0.001 0.000 0.232 164 R C 1.420 177.630 176.300 -0.150 0.000 1.126 164 R CA 1.752 57.812 56.100 -0.067 0.000 0.963 164 R CB -0.184 30.090 30.300 -0.044 0.000 0.858 164 R HN 0.248 nan 8.270 nan 0.000 0.435 165 T N -3.505 110.894 114.554 -0.259 0.000 2.862 165 T HA 0.411 4.761 4.350 0.001 0.000 0.276 165 T C 0.828 175.380 174.700 -0.247 0.000 0.974 165 T CA -0.546 61.360 62.100 -0.323 0.000 0.966 165 T CB 2.017 70.546 68.868 -0.564 0.000 1.072 165 T HN 0.141 nan 8.240 nan 0.000 0.538 166 G N -0.294 108.367 108.800 -0.233 0.000 4.044 166 G HA2 0.554 4.514 3.960 0.001 0.000 0.297 166 G HA3 0.554 4.514 3.960 0.001 0.000 0.297 166 G C 0.479 175.295 174.900 -0.141 0.000 1.101 166 G CA -0.189 44.828 45.100 -0.138 0.000 0.884 166 G HN 1.124 nan 8.290 nan 0.000 0.538 167 A N 0.092 122.766 122.820 -0.243 0.000 2.583 167 A HA 0.239 4.559 4.320 0.001 0.000 0.231 167 A C 1.077 178.572 177.584 -0.148 0.000 1.065 167 A CA 0.428 52.316 52.037 -0.249 0.000 0.760 167 A CB 0.474 19.287 19.000 -0.312 0.000 1.001 167 A HN 0.308 nan 8.150 nan 0.000 0.509 168 D N -0.969 119.295 120.400 -0.225 0.000 2.301 168 D HA 0.161 4.802 4.640 0.001 0.000 0.206 168 D C -0.379 175.940 176.300 0.031 0.000 0.979 168 D CA 1.440 55.374 54.000 -0.110 0.000 0.874 168 D CB 0.117 40.865 40.800 -0.087 0.000 0.968 168 D HN 0.681 nan 8.370 nan 0.000 0.510 169 Y N -0.957 119.359 120.300 0.026 0.000 2.609 169 Y HA 0.561 5.111 4.550 0.000 0.000 0.336 169 Y C -1.301 174.631 175.900 0.052 0.000 1.129 169 Y CA -1.621 56.498 58.100 0.032 0.000 1.040 169 Y CB 1.233 39.713 38.460 0.034 0.000 1.310 169 Y HN -0.287 nan 8.280 nan 0.000 0.460 170 L N 2.279 123.636 121.223 0.223 0.000 2.381 170 L HA 0.955 5.296 4.340 0.001 0.000 0.274 170 L C -0.714 176.268 176.870 0.188 0.000 0.988 170 L CA -0.794 54.160 54.840 0.189 0.000 0.824 170 L CB 1.578 43.741 42.059 0.173 0.000 1.263 170 L HN 0.910 nan 8.230 nan 0.000 0.410 171 A N 5.056 128.003 122.820 0.213 0.000 2.366 171 A HA 0.644 4.964 4.320 0.001 0.000 0.272 171 A C -0.401 177.282 177.584 0.165 0.000 1.135 171 A CA -0.068 52.103 52.037 0.223 0.000 0.804 171 A CB 0.366 19.560 19.000 0.324 0.000 1.064 171 A HN 1.097 nan 8.150 nan 0.000 0.499 172 V N -0.347 119.637 119.914 0.116 0.000 2.815 172 V HA 0.898 5.018 4.120 0.001 0.000 0.314 172 V C 0.170 176.292 176.094 0.047 0.000 1.064 172 V CA -0.540 61.802 62.300 0.070 0.000 0.952 172 V CB 1.493 33.340 31.823 0.041 0.000 1.020 172 V HN 1.434 nan 8.190 nan 0.000 0.439 173 A N 4.516 127.350 122.820 0.024 0.000 2.273 173 A HA 0.785 5.105 4.320 0.001 0.000 0.320 173 A C 0.185 177.759 177.584 -0.017 0.000 1.358 173 A CA -0.407 51.632 52.037 0.004 0.000 0.910 173 A CB -0.056 18.947 19.000 0.005 0.000 1.159 173 A HN 1.610 nan 8.150 nan 0.000 0.526 174 I N -0.337 120.203 120.570 -0.049 0.000 3.994 174 I HA 0.605 4.775 4.170 0.001 0.000 0.323 174 I C 0.654 176.678 176.117 -0.155 0.000 1.501 174 I CA 0.121 61.361 61.300 -0.101 0.000 1.112 174 I CB 0.494 38.402 38.000 -0.152 0.000 1.254 174 I HN 0.726 nan 8.210 nan 0.000 0.495 175 G N 1.581 110.335 108.800 -0.076 0.000 2.551 175 G HA2 -0.203 3.757 3.960 0.001 0.000 0.186 175 G HA3 -0.203 3.757 3.960 0.001 0.000 0.186 175 G C 0.400 175.276 174.900 -0.039 0.000 1.002 175 G CA 0.019 45.085 45.100 -0.057 0.000 0.723 175 G HN 0.575 nan 8.290 nan 0.000 0.481 176 T N -0.067 114.455 114.554 -0.053 0.000 2.816 176 T HA 0.713 5.063 4.350 0.001 0.000 0.282 176 T C 0.248 174.914 174.700 -0.056 0.000 0.993 176 T CA 0.770 62.846 62.100 -0.040 0.000 0.994 176 T CB 1.779 70.626 68.868 -0.035 0.000 1.025 176 T HN 1.776 nan 8.240 nan 0.000 0.529 177 S N -0.776 114.885 115.700 -0.064 0.000 2.558 177 S HA 0.372 4.842 4.470 0.001 0.000 0.277 177 S C -1.035 173.529 174.600 -0.060 0.000 1.143 177 S CA -1.153 56.979 58.200 -0.113 0.000 0.865 177 S CB 0.216 63.396 63.200 -0.033 0.000 1.102 177 S HN 0.940 nan 8.310 nan 0.000 0.454 178 H N 0.544 119.632 119.070 0.030 0.000 2.671 178 H HA 0.609 5.165 4.556 0.001 0.000 0.372 178 H C 1.221 176.566 175.328 0.028 0.000 1.227 178 H CA 0.870 56.935 56.048 0.028 0.000 1.426 178 H CB 0.325 30.090 29.762 0.005 0.000 1.480 178 H HN 1.401 nan 8.280 nan 0.000 0.611 179 G N -0.916 107.981 108.800 0.161 0.000 2.710 179 G HA2 -0.048 3.912 3.960 0.001 0.000 0.668 179 G HA3 -0.048 3.912 3.960 0.001 0.000 0.668 179 G C 0.428 175.327 174.900 -0.002 0.000 1.320 179 G CA -0.219 44.928 45.100 0.079 0.000 0.860 179 G HN 0.797 nan 8.290 nan 0.000 0.538 180 A N -0.785 121.965 122.820 -0.117 0.000 2.218 180 A HA 0.516 4.836 4.320 0.001 0.000 0.209 180 A C 0.575 177.819 177.584 -0.568 0.000 1.168 180 A CA 1.176 52.992 52.037 -0.369 0.000 0.804 180 A CB -0.062 18.611 19.000 -0.546 0.000 0.834 180 A HN 1.033 nan 8.150 nan 0.000 0.482 181 Y N -0.060 120.258 120.300 0.030 0.000 2.837 181 Y HA 0.301 4.852 4.550 0.000 0.000 0.356 181 Y C 0.903 176.823 175.900 0.034 0.000 1.035 181 Y CA -0.658 57.461 58.100 0.032 0.000 1.165 181 Y CB 0.804 39.281 38.460 0.029 0.000 1.147 181 Y HN 0.097 nan 8.280 nan 0.000 0.628 182 K N 1.159 121.622 120.400 0.105 0.000 2.459 182 K HA 0.320 4.640 4.320 0.001 0.000 0.193 182 K C 0.790 177.447 176.600 0.095 0.000 1.030 182 K CA 0.498 56.836 56.287 0.086 0.000 1.026 182 K CB 0.454 32.986 32.500 0.053 0.000 0.809 182 K HN 0.729 nan 8.250 nan 0.000 0.504 183 G N 0.811 109.680 108.800 0.116 0.000 2.328 183 G HA2 0.029 3.989 3.960 0.001 0.000 0.299 183 G HA3 0.029 3.989 3.960 0.001 0.000 0.299 183 G C -1.787 173.177 174.900 0.108 0.000 1.435 183 G CA -1.053 44.110 45.100 0.105 0.000 0.865 183 G HN -0.085 nan 8.290 nan 0.000 0.601 184 K N 1.128 121.582 120.400 0.090 0.000 2.338 184 K HA 0.474 4.794 4.320 0.001 0.000 0.290 184 K C 1.046 177.694 176.600 0.081 0.000 1.069 184 K CA 0.814 57.150 56.287 0.082 0.000 0.941 184 K CB 0.827 33.364 32.500 0.061 0.000 1.023 184 K HN 1.728 nan 8.250 nan 0.000 0.477 185 G N 3.021 111.871 108.800 0.085 0.000 2.539 185 G HA2 -0.348 3.612 3.960 0.001 0.000 0.256 185 G HA3 -0.348 3.612 3.960 0.001 0.000 0.256 185 G C -0.431 174.527 174.900 0.096 0.000 1.233 185 G CA -0.381 44.769 45.100 0.084 0.000 0.936 185 G HN 0.714 nan 8.290 nan 0.000 0.571 186 R N 2.169 122.734 120.500 0.109 0.000 2.399 186 R HA 0.363 4.704 4.340 0.001 0.000 0.324 186 R C -1.620 174.752 176.300 0.120 0.000 1.030 186 R CA -0.620 55.557 56.100 0.128 0.000 0.984 186 R CB 0.147 30.531 30.300 0.141 0.000 0.961 186 R HN 0.468 nan 8.270 nan 0.000 0.433 187 P HA -0.103 nan 4.420 nan 0.000 0.268 187 P C -0.701 176.671 177.300 0.120 0.000 1.205 187 P CA -0.027 63.140 63.100 0.112 0.000 0.771 187 P CB 0.361 32.108 31.700 0.079 0.000 0.858 188 F N 4.561 124.516 119.950 0.008 0.000 2.504 188 F HA 0.249 4.776 4.527 0.000 0.000 0.369 188 F C -0.294 175.476 175.800 -0.050 0.000 1.082 188 F CA -0.298 57.695 58.000 -0.012 0.000 1.216 188 F CB 0.163 39.156 39.000 -0.011 0.000 1.108 188 F HN 0.103 nan 8.300 nan 0.000 0.554 189 I N 6.236 126.228 120.570 -0.963 0.000 2.410 189 I HA 0.108 4.278 4.170 0.001 0.000 0.286 189 I C -0.357 174.903 176.117 -1.428 0.000 1.009 189 I CA -0.667 60.046 61.300 -0.978 0.000 1.111 189 I CB 1.222 38.813 38.000 -0.682 0.000 1.262 189 I HN 0.506 nan 8.210 nan 0.000 0.443 190 D N 6.156 125.869 120.400 -1.146 0.000 2.498 190 D HA 0.015 4.655 4.640 0.001 0.000 0.229 190 D C 1.399 177.484 176.300 -0.358 0.000 1.188 190 D CA 0.145 53.766 54.000 -0.632 0.000 1.028 190 D CB 0.297 41.006 40.800 -0.153 0.000 1.087 190 D HN 0.334 nan 8.370 nan 0.000 0.510 191 H N 1.768 120.728 119.070 -0.183 0.000 2.321 191 H HA -0.077 4.480 4.556 0.000 0.000 0.300 191 H C -0.852 174.454 175.328 -0.036 0.000 1.087 191 H CA 1.148 57.142 56.048 -0.090 0.000 1.319 191 H CB -1.177 28.542 29.762 -0.071 0.000 1.379 191 H HN 0.439 nan 8.280 nan 0.000 0.501 192 P HA -0.124 nan 4.420 nan 0.000 0.218 192 P C 1.751 179.082 177.300 0.051 0.000 1.148 192 P CA 1.415 64.562 63.100 0.078 0.000 0.822 192 P CB -0.114 31.636 31.700 0.084 0.000 0.784 193 R N -0.244 120.279 120.500 0.039 0.000 2.092 193 R HA -0.064 4.276 4.340 0.001 0.000 0.231 193 R C 2.183 178.491 176.300 0.014 0.000 1.119 193 R CA 0.983 57.098 56.100 0.024 0.000 0.970 193 R CB -0.939 29.372 30.300 0.019 0.000 0.864 193 R HN 0.179 nan 8.270 nan 0.000 0.440 194 L N 0.459 121.684 121.223 0.004 0.000 2.017 194 L HA -0.121 4.219 4.340 0.001 0.000 0.208 194 L C 2.392 179.278 176.870 0.027 0.000 1.073 194 L CA 1.681 56.527 54.840 0.010 0.000 0.745 194 L CB -0.506 41.561 42.059 0.013 0.000 0.894 194 L HN 0.347 nan 8.230 nan 0.000 0.432 195 A N -0.048 122.795 122.820 0.039 0.000 1.902 195 A HA -0.281 4.040 4.320 0.001 0.000 0.217 195 A C 2.372 179.971 177.584 0.025 0.000 1.181 195 A CA 1.851 53.907 52.037 0.032 0.000 0.623 195 A CB -0.615 18.406 19.000 0.035 0.000 0.818 195 A HN 0.488 nan 8.150 nan 0.000 0.443 196 R N -0.235 120.280 120.500 0.025 0.000 2.073 196 R HA -0.083 4.257 4.340 0.001 0.000 0.234 196 R C 1.961 178.274 176.300 0.022 0.000 1.134 196 R CA 1.801 57.914 56.100 0.022 0.000 0.952 196 R CB -0.422 29.890 30.300 0.021 0.000 0.850 196 R HN 0.555 nan 8.270 nan 0.000 0.433 197 I N 0.780 121.363 120.570 0.023 0.000 2.208 197 I HA -0.256 3.915 4.170 0.001 0.000 0.245 197 I C 2.575 178.710 176.117 0.030 0.000 1.097 197 I CA 1.327 62.644 61.300 0.028 0.000 1.363 197 I CB -0.453 37.565 38.000 0.030 0.000 1.051 197 I HN 0.298 nan 8.210 nan 0.000 0.413 198 A N 0.945 123.780 122.820 0.025 0.000 1.933 198 A HA -0.215 4.105 4.320 0.001 0.000 0.218 198 A C 2.303 179.899 177.584 0.020 0.000 1.175 198 A CA 1.596 53.646 52.037 0.022 0.000 0.628 198 A CB -0.440 18.570 19.000 0.016 0.000 0.814 198 A HN 0.368 nan 8.150 nan 0.000 0.444 199 K N -0.502 119.910 120.400 0.019 0.000 2.211 199 K HA 0.041 4.361 4.320 0.001 0.000 0.203 199 K C 1.570 178.182 176.600 0.019 0.000 1.050 199 K CA 1.125 57.422 56.287 0.017 0.000 0.945 199 K CB -0.230 32.279 32.500 0.015 0.000 0.732 199 K HN 0.495 nan 8.250 nan 0.000 0.451 200 L N 0.362 121.599 121.223 0.024 0.000 2.354 200 L HA 0.062 4.402 4.340 0.001 0.000 0.212 200 L C 0.449 177.340 176.870 0.036 0.000 1.091 200 L CA 0.166 55.023 54.840 0.028 0.000 0.828 200 L CB 0.481 42.559 42.059 0.030 0.000 0.973 200 L HN -0.157 nan 8.230 nan 0.000 0.461 201 V N 2.040 121.977 119.914 0.039 0.000 2.304 201 V HA 0.202 4.322 4.120 0.001 0.000 0.278 201 V C -1.373 174.742 176.094 0.036 0.000 1.018 201 V CA -0.880 61.447 62.300 0.046 0.000 0.814 201 V CB 1.369 33.230 31.823 0.063 0.000 1.021 201 V HN 0.002 nan 8.190 nan 0.000 0.440 202 P HA 0.029 nan 4.420 nan 0.000 0.225 202 P C 0.695 178.010 177.300 0.025 0.000 1.156 202 P CA 0.458 63.571 63.100 0.021 0.000 0.787 202 P CB 0.520 32.230 31.700 0.017 0.000 0.802 203 A N 2.454 125.298 122.820 0.041 0.000 2.507 203 A HA 0.285 4.606 4.320 0.001 0.000 0.235 203 A C -1.932 175.689 177.584 0.061 0.000 1.070 203 A CA -0.945 51.128 52.037 0.060 0.000 0.768 203 A CB -1.170 17.878 19.000 0.079 0.000 1.011 203 A HN 0.119 nan 8.150 nan 0.000 0.502 204 P HA 0.205 nan 4.420 nan 0.000 0.268 204 P C -0.764 176.574 177.300 0.063 0.000 1.205 204 P CA 0.331 63.446 63.100 0.024 0.000 0.771 204 P CB 0.425 32.105 31.700 -0.033 0.000 0.858 205 L N 2.450 123.681 121.223 0.014 0.000 2.360 205 L HA 0.504 4.844 4.340 0.001 0.000 0.271 205 L C 0.218 177.079 176.870 -0.016 0.000 1.057 205 L CA -1.114 53.742 54.840 0.026 0.000 0.803 205 L CB 1.499 43.563 42.059 0.009 0.000 1.207 205 L HN 0.115 nan 8.230 nan 0.000 0.445 206 V N 3.050 122.971 119.914 0.012 0.000 2.604 206 V HA 0.414 4.534 4.120 0.001 0.000 0.305 206 V C -0.633 175.407 176.094 -0.091 0.000 1.043 206 V CA -0.578 61.682 62.300 -0.067 0.000 0.888 206 V CB 2.262 34.086 31.823 0.002 0.000 0.995 206 V HN 0.405 nan 8.190 nan 0.000 0.429 207 L N 4.975 126.073 121.223 -0.209 0.000 2.345 207 L HA 0.568 4.909 4.340 0.001 0.000 0.274 207 L C -0.102 176.637 176.870 -0.219 0.000 0.999 207 L CA 0.094 54.841 54.840 -0.156 0.000 0.849 207 L CB 0.592 42.564 42.059 -0.144 0.000 1.220 207 L HN 0.647 nan 8.230 nan 0.000 0.422 208 H N 2.909 121.990 119.070 0.018 0.000 2.500 208 H HA 0.405 4.961 4.556 0.000 0.000 0.351 208 H C 0.716 176.067 175.328 0.038 0.000 1.281 208 H CA 0.246 56.349 56.048 0.091 0.000 1.368 208 H CB 1.247 31.145 29.762 0.228 0.000 1.616 208 H HN 0.743 nan 8.280 nan 0.000 0.591 209 G N -0.079 108.891 108.800 0.284 0.000 2.390 209 G HA2 -0.260 3.700 3.960 0.001 0.000 0.299 209 G HA3 -0.260 3.700 3.960 0.001 0.000 0.299 209 G C 0.734 175.692 174.900 0.097 0.000 1.002 209 G CA 0.639 45.843 45.100 0.175 0.000 0.979 209 G HN 0.773 nan 8.290 nan 0.000 0.513 210 A N -0.468 122.409 122.820 0.096 0.000 2.345 210 A HA 0.671 4.991 4.320 0.001 0.000 0.225 210 A C 1.499 179.138 177.584 0.091 0.000 1.243 210 A CA 1.035 53.109 52.037 0.061 0.000 0.875 210 A CB 0.204 19.209 19.000 0.009 0.000 0.929 210 A HN 0.789 nan 8.150 nan 0.000 0.502 211 S N -0.268 115.489 115.700 0.094 0.000 2.558 211 S HA 0.268 4.739 4.470 0.001 0.000 0.287 211 S C 1.504 176.139 174.600 0.059 0.000 1.321 211 S CA 0.315 58.565 58.200 0.083 0.000 1.048 211 S CB 1.078 64.317 63.200 0.064 0.000 0.844 211 S HN 0.678 nan 8.310 nan 0.000 0.512 212 A N 2.633 125.482 122.820 0.048 0.000 2.081 212 A HA 0.278 4.598 4.320 0.001 0.000 0.214 212 A C 0.896 178.473 177.584 -0.012 0.000 1.158 212 A CA 0.168 52.215 52.037 0.017 0.000 0.724 212 A CB -0.319 18.682 19.000 0.002 0.000 0.826 212 A HN 1.156 nan 8.150 nan 0.000 0.463 213 V N 0.540 120.444 119.914 -0.017 0.000 5.830 213 V HA -0.136 3.984 4.120 0.001 0.000 0.274 213 V C -2.232 173.837 176.094 -0.043 0.000 0.632 213 V CA 0.238 62.510 62.300 -0.046 0.000 0.594 213 V CB -2.212 29.566 31.823 -0.076 0.000 0.249 213 V HN 0.619 nan 8.190 nan 0.000 0.697 214 P HA 0.052 nan 4.420 nan 0.000 0.264 214 P C 0.874 178.161 177.300 -0.022 0.000 1.193 214 P CA 0.248 63.327 63.100 -0.035 0.000 0.763 214 P CB 1.055 32.735 31.700 -0.033 0.000 0.810 215 Q N 3.224 123.014 119.800 -0.017 0.000 2.112 215 Q HA -0.240 4.101 4.340 0.001 0.000 0.206 215 Q C 1.892 177.897 176.000 0.010 0.000 0.987 215 Q CA 2.099 57.902 55.803 0.000 0.000 0.858 215 Q CB -0.436 28.305 28.738 0.004 0.000 0.905 215 Q HN 0.487 nan 8.270 nan 0.000 0.420 216 E N -0.044 120.158 120.200 0.003 0.000 2.070 216 E HA -0.228 4.122 4.350 0.001 0.000 0.197 216 E C 1.985 178.598 176.600 0.021 0.000 1.004 216 E CA 1.300 57.705 56.400 0.009 0.000 0.805 216 E CB -0.843 28.857 29.700 -0.001 0.000 0.744 216 E HN 0.379 nan 8.360 nan 0.000 0.451 217 L N 1.441 122.673 121.223 0.014 0.000 2.056 217 L HA -0.108 4.232 4.340 0.001 0.000 0.207 217 L C 2.458 179.361 176.870 0.055 0.000 1.078 217 L CA 1.171 56.026 54.840 0.026 0.000 0.749 217 L CB -0.443 41.617 42.059 0.001 0.000 0.901 217 L HN -0.068 nan 8.230 nan 0.000 0.433 218 V N -0.134 119.802 119.914 0.037 0.000 2.332 218 V HA -0.301 3.819 4.120 0.001 0.000 0.248 218 V C 2.473 178.645 176.094 0.131 0.000 1.055 218 V CA 2.125 64.465 62.300 0.068 0.000 1.038 218 V CB -0.721 31.121 31.823 0.033 0.000 0.651 218 V HN 0.516 nan 8.190 nan 0.000 0.450 219 E N -0.320 119.932 120.200 0.086 0.000 2.150 219 E HA -0.199 4.151 4.350 0.001 0.000 0.193 219 E C 2.415 179.063 176.600 0.080 0.000 0.985 219 E CA 0.822 57.267 56.400 0.075 0.000 0.814 219 E CB -0.176 29.551 29.700 0.045 0.000 0.752 219 E HN 0.449 nan 8.360 nan 0.000 0.466 220 R N 0.127 120.680 120.500 0.089 0.000 2.096 220 R HA -0.157 4.183 4.340 0.001 0.000 0.235 220 R C 2.126 178.503 176.300 0.128 0.000 1.127 220 R CA 1.072 57.221 56.100 0.082 0.000 0.968 220 R CB -0.203 30.141 30.300 0.074 0.000 0.861 220 R HN 0.137 nan 8.270 nan 0.000 0.440 221 F N 1.454 121.408 119.950 0.006 0.000 2.075 221 F HA -0.164 4.363 4.527 0.001 0.000 0.297 221 F C 2.221 178.029 175.800 0.013 0.000 1.113 221 F CA 1.610 59.618 58.000 0.013 0.000 1.218 221 F CB -0.191 38.820 39.000 0.019 0.000 0.984 221 F HN -0.090 nan 8.300 nan 0.000 0.472 222 R N 0.171 120.702 120.500 0.052 0.000 2.083 222 R HA -0.161 4.179 4.340 0.001 0.000 0.237 222 R C 2.400 178.650 176.300 -0.083 0.000 1.137 222 R CA 1.378 57.443 56.100 -0.058 0.000 0.951 222 R CB -1.179 29.140 30.300 0.031 0.000 0.851 222 R HN 0.389 nan 8.270 nan 0.000 0.434 223 A N 1.070 123.871 122.820 -0.031 0.000 1.986 223 A HA -0.124 4.196 4.320 0.001 0.000 0.220 223 A C 1.740 179.288 177.584 -0.060 0.000 1.171 223 A CA 1.862 53.880 52.037 -0.032 0.000 0.640 223 A CB -0.344 18.651 19.000 -0.008 0.000 0.811 223 A HN 0.458 nan 8.150 nan 0.000 0.451 224 A N -1.651 121.114 122.820 -0.092 0.000 3.748 224 A HA 0.531 4.851 4.320 0.001 0.000 0.180 224 A C 2.110 179.579 177.584 -0.191 0.000 1.758 224 A CA 0.682 52.652 52.037 -0.112 0.000 1.736 224 A CB -1.223 17.726 19.000 -0.085 0.000 1.559 224 A HN 0.771 nan 8.150 nan 0.000 0.575 225 G N -1.062 107.580 108.800 -0.262 0.000 2.505 225 G HA2 0.276 4.236 3.960 0.001 0.000 0.220 225 G HA3 0.276 4.236 3.960 0.001 0.000 0.220 225 G C 1.357 176.009 174.900 -0.414 0.000 1.145 225 G CA 1.555 46.462 45.100 -0.321 0.000 0.761 225 G HN 2.287 nan 8.290 nan 0.000 0.571 226 G N -0.882 107.514 108.800 -0.674 0.000 2.693 226 G HA2 0.067 4.027 3.960 0.001 0.000 0.226 226 G HA3 0.067 4.027 3.960 0.001 0.000 0.226 226 G C -0.122 174.549 174.900 -0.382 0.000 1.354 226 G CA 0.132 44.942 45.100 -0.483 0.000 0.873 226 G HN 1.236 nan 8.290 nan 0.000 0.562 227 E N -2.128 118.027 120.200 -0.075 0.000 4.734 227 E HA -0.086 4.264 4.350 0.001 0.000 0.167 227 E C -0.567 176.187 176.600 0.257 0.000 1.498 227 E CA 1.412 57.856 56.400 0.074 0.000 1.080 227 E CB -1.170 28.561 29.700 0.052 0.000 1.040 227 E HN 1.874 nan 8.360 nan 0.000 0.357 228 I N 0.239 120.956 120.570 0.245 0.000 2.785 228 I HA 0.580 4.750 4.170 0.001 0.000 0.293 228 I C 0.556 176.818 176.117 0.242 0.000 1.446 228 I CA 0.261 61.736 61.300 0.292 0.000 1.028 228 I CB 1.852 40.046 38.000 0.323 0.000 1.349 228 I HN 0.290 nan 8.210 nan 0.000 0.438 229 G N 4.070 113.073 108.800 0.340 0.000 2.666 229 G HA2 0.226 4.187 3.960 0.001 0.000 0.207 229 G HA3 0.226 4.187 3.960 0.001 0.000 0.207 229 G C -0.298 174.784 174.900 0.303 0.000 1.481 229 G CA -0.289 44.995 45.100 0.307 0.000 1.071 229 G HN 0.574 nan 8.290 nan 0.000 0.572 230 E N 1.170 121.558 120.200 0.313 0.000 2.773 230 E HA 0.279 4.630 4.350 0.001 0.000 0.302 230 E C 0.960 177.702 176.600 0.236 0.000 1.574 230 E CA -0.219 56.314 56.400 0.222 0.000 1.775 230 E CB -0.524 29.276 29.700 0.166 0.000 1.413 230 E HN 0.525 nan 8.360 nan 0.000 0.471 231 A N 1.130 124.008 122.820 0.098 0.000 2.587 231 A HA 0.099 4.420 4.320 0.001 0.000 0.233 231 A C 0.536 178.083 177.584 -0.062 0.000 1.049 231 A CA 0.439 52.356 52.037 -0.200 0.000 0.754 231 A CB 0.368 19.198 19.000 -0.283 0.000 0.977 231 A HN 0.216 nan 8.150 nan 0.000 0.509 232 S N 0.819 116.473 115.700 -0.076 0.000 2.572 232 S HA 0.691 5.161 4.470 0.001 0.000 0.274 232 S C -0.021 174.572 174.600 -0.012 0.000 1.150 232 S CA 0.104 58.303 58.200 -0.002 0.000 0.944 232 S CB 1.175 64.412 63.200 0.062 0.000 1.071 232 S HN 1.661 nan 8.310 nan 0.000 0.479 233 G N 2.406 111.206 108.800 -0.000 0.000 3.016 233 G HA2 0.606 4.567 3.960 0.001 0.000 0.270 233 G HA3 0.606 4.567 3.960 0.001 0.000 0.270 233 G C -0.816 174.108 174.900 0.039 0.000 1.352 233 G CA -0.768 44.338 45.100 0.009 0.000 1.060 233 G HN 0.661 nan 8.290 nan 0.000 0.538 234 I N 0.983 121.582 120.570 0.048 0.000 2.471 234 I HA 0.109 4.280 4.170 0.001 0.000 0.286 234 I C 0.601 176.775 176.117 0.094 0.000 1.079 234 I CA -0.345 60.999 61.300 0.073 0.000 1.398 234 I CB 0.583 38.621 38.000 0.064 0.000 1.403 234 I HN 0.550 nan 8.210 nan 0.000 0.530 235 H N 8.796 127.893 119.070 0.045 0.000 3.001 235 H HA 0.025 4.581 4.556 0.001 0.000 0.334 235 H C -1.561 173.803 175.328 0.061 0.000 1.034 235 H CA -0.394 55.684 56.048 0.050 0.000 1.420 235 H CB 0.986 30.779 29.762 0.053 0.000 1.405 235 H HN 0.352 nan 8.280 nan 0.000 0.593 236 P HA -0.206 nan 4.420 nan 0.000 0.216 236 P C 1.127 178.563 177.300 0.227 0.000 1.153 236 P CA 1.266 64.424 63.100 0.095 0.000 0.858 236 P CB 0.307 31.993 31.700 -0.023 0.000 0.789 237 E N -0.563 119.899 120.200 0.437 0.000 2.153 237 E HA -0.168 4.183 4.350 0.001 0.000 0.194 237 E C 1.547 178.236 176.600 0.148 0.000 0.988 237 E CA 1.033 57.572 56.400 0.232 0.000 0.811 237 E CB -0.754 29.026 29.700 0.132 0.000 0.746 237 E HN 0.365 nan 8.360 nan 0.000 0.466 238 D N 0.252 120.777 120.400 0.207 0.000 2.149 238 D HA -0.082 4.558 4.640 0.001 0.000 0.201 238 D C 1.970 178.394 176.300 0.207 0.000 0.972 238 D CA 0.317 54.455 54.000 0.230 0.000 0.835 238 D CB 0.099 41.028 40.800 0.216 0.000 0.966 238 D HN 0.136 nan 8.370 nan 0.000 0.476 239 I N 1.507 122.179 120.570 0.170 0.000 2.179 239 I HA -0.220 3.950 4.170 0.001 0.000 0.242 239 I C 2.194 178.391 176.117 0.133 0.000 1.088 239 I CA 1.167 62.557 61.300 0.150 0.000 1.357 239 I CB -0.715 37.414 38.000 0.215 0.000 1.051 239 I HN -0.001 nan 8.210 nan 0.000 0.409 240 K N 0.675 121.154 120.400 0.131 0.000 2.063 240 K HA -0.229 4.092 4.320 0.001 0.000 0.208 240 K C 2.159 178.786 176.600 0.045 0.000 1.048 240 K CA 1.482 57.827 56.287 0.096 0.000 0.928 240 K CB -0.164 32.385 32.500 0.082 0.000 0.713 240 K HN 0.223 nan 8.250 nan 0.000 0.442 241 K N 0.848 121.252 120.400 0.007 0.000 2.057 241 K HA -0.090 4.230 4.320 0.001 0.000 0.206 241 K C 2.157 178.745 176.600 -0.021 0.000 1.050 241 K CA 1.134 57.362 56.287 -0.099 0.000 0.935 241 K CB -0.092 32.177 32.500 -0.386 0.000 0.715 241 K HN 0.121 nan 8.250 nan 0.000 0.439 242 A N 1.289 124.179 122.820 0.116 0.000 1.940 242 A HA -0.138 4.182 4.320 0.001 0.000 0.219 242 A C 2.053 179.660 177.584 0.037 0.000 1.176 242 A CA 1.422 53.539 52.037 0.132 0.000 0.631 242 A CB -0.568 18.497 19.000 0.108 0.000 0.814 242 A HN 0.361 nan 8.150 nan 0.000 0.446 243 I N 0.635 121.217 120.570 0.020 0.000 2.315 243 I HA -0.222 3.948 4.170 0.001 0.000 0.248 243 I C 2.693 178.809 176.117 -0.001 0.000 1.117 243 I CA 1.526 62.822 61.300 -0.005 0.000 1.404 243 I CB -0.252 37.760 38.000 0.020 0.000 1.071 243 I HN 0.496 nan 8.210 nan 0.000 0.419 244 S N 0.707 116.411 115.700 0.008 0.000 2.507 244 S HA -0.019 4.451 4.470 0.001 0.000 0.235 244 S C 1.706 176.303 174.600 -0.006 0.000 0.988 244 S CA 0.675 58.876 58.200 0.001 0.000 0.944 244 S CB -0.427 62.770 63.200 -0.006 0.000 0.762 244 S HN 0.450 nan 8.310 nan 0.000 0.526 245 L N 0.140 121.363 121.223 -0.000 0.000 2.585 245 L HA 0.396 4.736 4.340 0.001 0.000 0.226 245 L C 1.811 178.680 176.870 -0.001 0.000 1.113 245 L CA 0.522 55.365 54.840 0.006 0.000 0.876 245 L CB 0.090 42.167 42.059 0.031 0.000 1.072 245 L HN 0.613 nan 8.230 nan 0.000 0.468 246 G N -0.350 108.441 108.800 -0.015 0.000 2.425 246 G HA2 -0.131 3.829 3.960 0.001 0.000 0.177 246 G HA3 -0.131 3.829 3.960 0.001 0.000 0.177 246 G C 0.150 175.022 174.900 -0.046 0.000 0.999 246 G CA -0.724 44.358 45.100 -0.029 0.000 0.723 246 G HN 0.001 nan 8.290 nan 0.000 0.491 247 I N 2.321 122.860 120.570 -0.050 0.000 2.581 247 I HA 0.408 4.578 4.170 0.001 0.000 0.285 247 I C 1.507 177.548 176.117 -0.127 0.000 1.129 247 I CA 0.944 62.193 61.300 -0.086 0.000 1.397 247 I CB 0.803 38.745 38.000 -0.097 0.000 1.399 247 I HN 0.264 nan 8.210 nan 0.000 0.537 248 A N 6.916 129.648 122.820 -0.148 0.000 2.229 248 A HA 0.116 4.436 4.320 0.001 0.000 0.211 248 A C 0.954 178.402 177.584 -0.226 0.000 1.193 248 A CA 0.134 52.059 52.037 -0.187 0.000 0.879 248 A CB 0.348 19.238 19.000 -0.182 0.000 0.911 248 A HN 0.654 nan 8.150 nan 0.000 0.492 249 K N 0.425 120.673 120.400 -0.253 0.000 2.471 249 K HA 0.613 4.933 4.320 0.001 0.000 0.252 249 K C -2.121 174.234 176.600 -0.408 0.000 0.938 249 K CA -0.601 55.497 56.287 -0.316 0.000 0.796 249 K CB 1.119 33.451 32.500 -0.280 0.000 1.161 249 K HN 0.069 nan 8.250 nan 0.000 0.425 250 I N 3.039 123.278 120.570 -0.552 0.000 2.447 250 I HA 0.276 4.447 4.170 0.001 0.000 0.287 250 I C -0.291 175.531 176.117 -0.492 0.000 1.023 250 I CA -0.459 60.476 61.300 -0.609 0.000 1.083 250 I CB 1.856 39.208 38.000 -1.079 0.000 1.245 250 I HN 0.525 nan 8.210 nan 0.000 0.434 251 N N 3.918 122.407 118.700 -0.351 0.000 2.509 251 N HA 0.609 5.349 4.740 0.001 0.000 0.287 251 N C -0.866 174.565 175.510 -0.131 0.000 1.121 251 N CA -0.343 52.559 53.050 -0.246 0.000 0.977 251 N CB 1.428 39.872 38.487 -0.072 0.000 1.167 251 N HN 0.519 nan 8.380 nan 0.000 0.476 252 T N 0.387 114.840 114.554 -0.168 0.000 3.011 252 T HA 0.156 4.506 4.350 0.001 0.000 0.303 252 T C 0.005 174.765 174.700 0.100 0.000 0.997 252 T CA -0.485 61.619 62.100 0.006 0.000 1.007 252 T CB 2.020 70.929 68.868 0.069 0.000 1.017 252 T HN 0.556 nan 8.240 nan 0.000 0.443 253 D N 1.458 121.927 120.400 0.115 0.000 2.829 253 D HA 0.062 4.702 4.640 0.001 0.000 0.250 253 D C 1.957 178.316 176.300 0.099 0.000 1.304 253 D CA 0.482 54.547 54.000 0.108 0.000 1.197 253 D CB 0.140 40.963 40.800 0.038 0.000 1.501 253 D HN 0.411 nan 8.370 nan 0.000 0.424 254 T N 1.019 115.611 114.554 0.064 0.000 2.635 254 T HA -0.141 4.209 4.350 0.001 0.000 0.267 254 T C 0.994 175.716 174.700 0.036 0.000 1.040 254 T CA 1.848 63.965 62.100 0.028 0.000 1.156 254 T CB -0.462 68.408 68.868 0.003 0.000 0.863 254 T HN 0.171 nan 8.240 nan 0.000 0.430 255 D N 1.071 121.506 120.400 0.059 0.000 2.158 255 D HA -0.054 4.587 4.640 0.001 0.000 0.197 255 D C 2.134 178.487 176.300 0.089 0.000 0.995 255 D CA 0.748 54.781 54.000 0.054 0.000 0.846 255 D CB -0.392 40.451 40.800 0.071 0.000 0.941 255 D HN 0.336 nan 8.370 nan 0.000 0.456 256 L N 0.298 121.616 121.223 0.158 0.000 2.027 256 L HA -0.102 4.239 4.340 0.001 0.000 0.206 256 L C 2.602 179.648 176.870 0.292 0.000 1.074 256 L CA 1.043 56.013 54.840 0.216 0.000 0.745 256 L CB -0.359 41.907 42.059 0.345 0.000 0.898 256 L HN -0.009 nan 8.230 nan 0.000 0.433 257 R N 0.083 120.742 120.500 0.265 0.000 2.083 257 R HA -0.157 4.183 4.340 0.001 0.000 0.237 257 R C 2.328 178.731 176.300 0.172 0.000 1.137 257 R CA 1.189 57.433 56.100 0.240 0.000 0.951 257 R CB -0.452 29.888 30.300 0.067 0.000 0.851 257 R HN 0.321 nan 8.270 nan 0.000 0.434 258 L N 0.250 121.489 121.223 0.026 0.000 2.017 258 L HA -0.188 4.152 4.340 0.001 0.000 0.208 258 L C 2.679 179.565 176.870 0.026 0.000 1.073 258 L CA 1.409 56.186 54.840 -0.104 0.000 0.745 258 L CB -0.603 41.345 42.059 -0.184 0.000 0.894 258 L HN 0.291 nan 8.230 nan 0.000 0.432 259 A N -0.536 122.325 122.820 0.069 0.000 1.902 259 A HA -0.284 4.037 4.320 0.001 0.000 0.217 259 A C 2.123 179.768 177.584 0.102 0.000 1.181 259 A CA 1.541 53.620 52.037 0.069 0.000 0.623 259 A CB -0.849 18.174 19.000 0.038 0.000 0.818 259 A HN 0.393 nan 8.150 nan 0.000 0.443 260 F N 1.242 121.202 119.950 0.016 0.000 2.102 260 F HA -0.153 4.375 4.527 0.001 0.000 0.298 260 F C 2.534 178.405 175.800 0.118 0.000 1.105 260 F CA 2.310 60.329 58.000 0.032 0.000 1.239 260 F CB -0.376 38.688 39.000 0.107 0.000 0.991 260 F HN 0.217 nan 8.300 nan 0.000 0.474 261 T N 0.124 114.880 114.554 0.335 0.000 2.904 261 T HA -0.029 4.322 4.350 0.001 0.000 0.267 261 T C 2.188 177.041 174.700 0.254 0.000 1.059 261 T CA 0.898 63.178 62.100 0.300 0.000 1.137 261 T CB -0.640 68.445 68.868 0.361 0.000 0.879 261 T HN 0.328 nan 8.240 nan 0.000 0.467 262 A N 1.851 124.833 122.820 0.270 0.000 1.908 262 A HA -0.025 4.296 4.320 0.001 0.000 0.218 262 A C 2.227 179.861 177.584 0.084 0.000 1.181 262 A CA 1.097 53.288 52.037 0.257 0.000 0.627 262 A CB -0.732 18.407 19.000 0.232 0.000 0.818 262 A HN 0.347 nan 8.150 nan 0.000 0.445 263 L N -0.308 120.919 121.223 0.007 0.000 2.093 263 L HA -0.101 4.239 4.340 0.001 0.000 0.208 263 L C 2.631 179.466 176.870 -0.058 0.000 1.085 263 L CA 1.322 56.129 54.840 -0.056 0.000 0.755 263 L CB -1.129 40.850 42.059 -0.133 0.000 0.904 263 L HN 0.266 nan 8.230 nan 0.000 0.435 264 V N 0.062 119.934 119.914 -0.068 0.000 2.295 264 V HA -0.277 3.844 4.120 0.001 0.000 0.246 264 V C 2.681 178.761 176.094 -0.024 0.000 1.049 264 V CA 1.570 63.862 62.300 -0.013 0.000 1.024 264 V CB -0.528 31.323 31.823 0.046 0.000 0.648 264 V HN 0.449 nan 8.190 nan 0.000 0.447 265 R N 0.681 121.178 120.500 -0.004 0.000 2.073 265 R HA -0.188 4.153 4.340 0.001 0.000 0.234 265 R C 2.340 178.610 176.300 -0.050 0.000 1.134 265 R CA 1.799 57.876 56.100 -0.038 0.000 0.952 265 R CB -0.495 29.775 30.300 -0.050 0.000 0.850 265 R HN 0.815 nan 8.270 nan 0.000 0.433 266 E N 0.404 120.584 120.200 -0.033 0.000 2.150 266 E HA -0.114 4.236 4.350 0.001 0.000 0.193 266 E C 1.436 178.018 176.600 -0.031 0.000 0.985 266 E CA 1.448 57.828 56.400 -0.033 0.000 0.814 266 E CB -0.304 29.382 29.700 -0.022 0.000 0.752 266 E HN 0.109 nan 8.360 nan 0.000 0.466 267 T N 1.636 116.176 114.554 -0.024 0.000 2.777 267 T HA -0.027 4.323 4.350 0.001 0.000 0.266 267 T C 1.862 176.546 174.700 -0.028 0.000 1.040 267 T CA 0.994 63.089 62.100 -0.008 0.000 1.141 267 T CB -0.136 68.754 68.868 0.037 0.000 0.868 267 T HN 0.114 nan 8.240 nan 0.000 0.444 268 L N 0.475 121.652 121.223 -0.077 0.000 2.240 268 L HA 0.113 4.454 4.340 0.001 0.000 0.211 268 L C 2.897 179.722 176.870 -0.074 0.000 1.106 268 L CA 0.902 55.671 54.840 -0.119 0.000 0.793 268 L CB -0.659 41.263 42.059 -0.227 0.000 0.927 268 L HN 0.335 nan 8.230 nan 0.000 0.446 269 G N 0.126 108.889 108.800 -0.063 0.000 2.394 269 G HA2 -0.193 3.767 3.960 0.001 0.000 0.215 269 G HA3 -0.193 3.767 3.960 0.001 0.000 0.215 269 G C 1.651 176.529 174.900 -0.036 0.000 1.165 269 G CA 0.299 45.369 45.100 -0.050 0.000 0.784 269 G HN 0.283 nan 8.290 nan 0.000 0.535 270 K N 0.273 120.655 120.400 -0.030 0.000 2.366 270 K HA 0.071 4.391 4.320 0.001 0.000 0.198 270 K C 0.094 176.685 176.600 -0.016 0.000 1.044 270 K CA 0.344 56.619 56.287 -0.021 0.000 0.973 270 K CB 0.216 32.704 32.500 -0.019 0.000 0.767 270 K HN 0.160 nan 8.250 nan 0.000 0.475 271 N N 1.008 119.698 118.700 -0.016 0.000 2.844 271 N HA 0.132 4.872 4.740 0.001 0.000 0.268 271 N C -2.497 173.012 175.510 -0.002 0.000 1.574 271 N CA -1.057 51.989 53.050 -0.007 0.000 0.838 271 N CB 1.512 39.998 38.487 -0.002 0.000 1.177 271 N HN -0.141 nan 8.380 nan 0.000 0.495 272 P HA -0.180 nan 4.420 nan 0.000 0.217 272 P C 1.020 178.346 177.300 0.042 0.000 1.151 272 P CA 1.518 64.624 63.100 0.010 0.000 0.849 272 P CB 0.391 32.096 31.700 0.008 0.000 0.787 273 K N -0.844 119.586 120.400 0.050 0.000 2.432 273 K HA -0.042 4.278 4.320 0.001 0.000 0.196 273 K C 0.803 177.474 176.600 0.119 0.000 1.038 273 K CA 0.248 56.591 56.287 0.093 0.000 0.986 273 K CB -0.209 32.328 32.500 0.061 0.000 0.782 273 K HN 0.155 nan 8.250 nan 0.000 0.485 274 E N 1.074 121.311 120.200 0.061 0.000 2.324 274 E HA -0.058 4.292 4.350 0.001 0.000 0.271 274 E C -0.275 176.421 176.600 0.160 0.000 1.028 274 E CA -0.084 56.333 56.400 0.029 0.000 0.890 274 E CB 0.238 29.963 29.700 0.043 0.000 1.004 274 E HN 0.248 nan 8.360 nan 0.000 0.431 275 F N 1.606 121.626 119.950 0.116 0.000 2.859 275 F HA 0.391 4.919 4.527 0.001 0.000 0.324 275 F C -0.305 175.607 175.800 0.188 0.000 1.158 275 F CA -0.967 57.127 58.000 0.157 0.000 1.147 275 F CB 0.177 39.230 39.000 0.087 0.000 1.137 275 F HN 0.248 nan 8.300 nan 0.000 0.516 276 D N 3.188 123.606 120.400 0.030 0.000 2.313 276 D HA 0.282 4.922 4.640 0.001 0.000 0.239 276 D C -1.793 174.477 176.300 -0.050 0.000 1.142 276 D CA -2.250 51.740 54.000 -0.017 0.000 0.847 276 D CB 2.134 42.852 40.800 -0.137 0.000 1.082 276 D HN -0.053 nan 8.370 nan 0.000 0.480 277 P HA -0.214 nan 4.420 nan 0.000 0.215 277 P C 1.306 178.204 177.300 -0.671 0.000 1.163 277 P CA 1.647 64.407 63.100 -0.567 0.000 0.894 277 P CB 0.021 31.603 31.700 -0.197 0.000 0.791 278 R N -0.367 119.951 120.500 -0.304 0.000 2.152 278 R HA -0.078 4.263 4.340 0.001 0.000 0.232 278 R C 1.690 177.867 176.300 -0.205 0.000 1.117 278 R CA 1.142 57.113 56.100 -0.215 0.000 0.981 278 R CB -0.968 29.263 30.300 -0.114 0.000 0.870 278 R HN 0.118 nan 8.270 nan 0.000 0.451 279 K N 1.088 121.375 120.400 -0.188 0.000 2.211 279 K HA -0.131 4.189 4.320 0.001 0.000 0.203 279 K C 1.789 178.382 176.600 -0.013 0.000 1.050 279 K CA 1.496 57.739 56.287 -0.074 0.000 0.945 279 K CB -0.116 32.377 32.500 -0.011 0.000 0.732 279 K HN 0.591 nan 8.250 nan 0.000 0.451 280 Y N -2.730 117.546 120.300 -0.041 0.000 2.535 280 Y HA 0.274 4.825 4.550 0.000 0.000 0.264 280 Y C 1.776 177.602 175.900 -0.123 0.000 1.087 280 Y CA -0.315 57.744 58.100 -0.069 0.000 1.285 280 Y CB -0.521 37.914 38.460 -0.042 0.000 1.200 280 Y HN -0.232 nan 8.280 nan 0.000 0.514 281 L N 0.767 121.818 121.223 -0.288 0.000 2.179 281 L HA 0.145 4.485 4.340 0.001 0.000 0.208 281 L C 2.545 179.333 176.870 -0.137 0.000 1.096 281 L CA 1.008 55.745 54.840 -0.171 0.000 0.779 281 L CB -0.706 41.320 42.059 -0.056 0.000 0.922 281 L HN 0.490 nan 8.230 nan 0.000 0.443 282 G N 1.180 109.906 108.800 -0.124 0.000 2.433 282 G HA2 -0.171 3.789 3.960 0.001 0.000 0.216 282 G HA3 -0.171 3.789 3.960 0.001 0.000 0.216 282 G C -0.708 174.132 174.900 -0.100 0.000 1.186 282 G CA 0.658 45.709 45.100 -0.082 0.000 0.779 282 G HN 0.284 nan 8.290 nan 0.000 0.543 283 P HA -0.005 nan 4.420 nan 0.000 0.217 283 P C 2.173 179.366 177.300 -0.178 0.000 1.150 283 P CA 1.826 64.859 63.100 -0.112 0.000 0.832 283 P CB -0.092 31.558 31.700 -0.084 0.000 0.787 284 A N -0.046 122.583 122.820 -0.319 0.000 1.902 284 A HA -0.222 4.099 4.320 0.001 0.000 0.217 284 A C 2.394 179.762 177.584 -0.360 0.000 1.181 284 A CA 1.624 53.296 52.037 -0.608 0.000 0.623 284 A CB -1.146 16.931 19.000 -1.537 0.000 0.818 284 A HN 0.048 nan 8.150 nan 0.000 0.443 285 R N -0.572 119.840 120.500 -0.146 0.000 2.081 285 R HA -0.157 4.183 4.340 0.001 0.000 0.235 285 R C 1.945 178.202 176.300 -0.070 0.000 1.131 285 R CA 1.622 57.733 56.100 0.018 0.000 0.960 285 R CB -0.235 30.095 30.300 0.050 0.000 0.856 285 R HN 0.418 nan 8.270 nan 0.000 0.436 286 E N 0.564 120.714 120.200 -0.083 0.000 2.058 286 E HA -0.180 4.171 4.350 0.001 0.000 0.194 286 E C 1.895 178.442 176.600 -0.088 0.000 0.997 286 E CA 1.504 57.855 56.400 -0.081 0.000 0.801 286 E CB -0.378 29.278 29.700 -0.073 0.000 0.746 286 E HN 0.490 nan 8.360 nan 0.000 0.450 287 A N 0.765 123.529 122.820 -0.093 0.000 1.940 287 A HA -0.158 4.163 4.320 0.001 0.000 0.219 287 A C 2.626 180.162 177.584 -0.080 0.000 1.176 287 A CA 1.596 53.586 52.037 -0.079 0.000 0.631 287 A CB -0.654 18.301 19.000 -0.075 0.000 0.814 287 A HN 0.151 nan 8.150 nan 0.000 0.446 288 V N 0.234 120.089 119.914 -0.099 0.000 2.295 288 V HA -0.277 3.843 4.120 0.001 0.000 0.246 288 V C 2.542 178.542 176.094 -0.157 0.000 1.049 288 V CA 2.372 64.586 62.300 -0.144 0.000 1.024 288 V CB -0.648 30.986 31.823 -0.314 0.000 0.648 288 V HN 0.716 nan 8.190 nan 0.000 0.447 289 K N -0.258 120.051 120.400 -0.152 0.000 2.074 289 K HA -0.252 4.068 4.320 0.001 0.000 0.209 289 K C 2.141 178.653 176.600 -0.147 0.000 1.048 289 K CA 1.771 57.964 56.287 -0.157 0.000 0.926 289 K CB -0.102 32.326 32.500 -0.121 0.000 0.713 289 K HN 0.386 nan 8.250 nan 0.000 0.444 290 E N 0.390 120.522 120.200 -0.113 0.000 2.106 290 E HA -0.129 4.222 4.350 0.001 0.000 0.192 290 E C 2.124 178.662 176.600 -0.103 0.000 0.984 290 E CA 0.876 57.217 56.400 -0.098 0.000 0.806 290 E CB -0.237 29.419 29.700 -0.075 0.000 0.750 290 E HN 0.153 nan 8.360 nan 0.000 0.458 291 V N 0.964 120.820 119.914 -0.095 0.000 2.295 291 V HA -0.220 3.901 4.120 0.001 0.000 0.246 291 V C 2.564 178.592 176.094 -0.110 0.000 1.049 291 V CA 1.291 63.547 62.300 -0.075 0.000 1.024 291 V CB -0.481 31.324 31.823 -0.031 0.000 0.648 291 V HN 0.064 nan 8.190 nan 0.000 0.447 292 V N -0.286 119.503 119.914 -0.208 0.000 2.332 292 V HA -0.330 3.791 4.120 0.001 0.000 0.248 292 V C 2.421 178.337 176.094 -0.296 0.000 1.055 292 V CA 2.268 64.312 62.300 -0.427 0.000 1.038 292 V CB -0.717 30.698 31.823 -0.681 0.000 0.651 292 V HN 0.542 nan 8.190 nan 0.000 0.450 293 K N 0.799 121.070 120.400 -0.215 0.000 2.026 293 K HA -0.168 4.152 4.320 0.001 0.000 0.208 293 K C 2.391 178.905 176.600 -0.143 0.000 1.048 293 K CA 1.840 58.032 56.287 -0.158 0.000 0.929 293 K CB -0.431 31.994 32.500 -0.125 0.000 0.713 293 K HN 0.646 nan 8.250 nan 0.000 0.439 294 S N 0.781 116.400 115.700 -0.135 0.000 2.399 294 S HA -0.102 4.369 4.470 0.001 0.000 0.231 294 S C 1.297 175.769 174.600 -0.212 0.000 1.022 294 S CA 0.282 58.401 58.200 -0.136 0.000 0.983 294 S CB -0.143 62.994 63.200 -0.105 0.000 0.803 294 S HN 0.069 nan 8.310 nan 0.000 0.480 298 L N 1.427 122.548 121.223 -0.169 0.000 2.046 298 L HA 0.019 4.359 4.340 0.001 0.000 0.208 298 L C 1.995 178.918 176.870 0.088 0.000 1.077 298 L CA 1.934 56.709 54.840 -0.108 0.000 0.747 298 L CB -0.610 41.304 42.059 -0.241 0.000 0.896 298 L HN 0.098 nan 8.230 nan 0.000 0.432 299 F N 0.553 120.535 119.950 0.052 0.000 2.558 299 F HA 0.313 4.840 4.527 0.001 0.000 0.298 299 F C 2.111 177.957 175.800 0.076 0.000 1.119 299 F CA 0.229 58.268 58.000 0.066 0.000 1.451 299 F CB -1.288 37.759 39.000 0.077 0.000 1.091 299 F HN 0.243 nan 8.300 nan 0.000 0.563 300 G N -0.110 108.798 108.800 0.181 0.000 2.136 300 G HA2 -0.314 3.647 3.960 0.001 0.000 0.242 300 G HA3 -0.314 3.647 3.960 0.001 0.000 0.242 300 G C 1.180 176.041 174.900 -0.066 0.000 0.989 300 G CA 0.665 45.808 45.100 0.072 0.000 0.682 300 G HN 0.505 nan 8.290 nan 0.000 0.522 301 S N -1.174 114.522 115.700 -0.006 0.000 2.603 301 S HA 0.427 4.897 4.470 0.001 0.000 0.220 301 S C 1.052 175.541 174.600 -0.184 0.000 0.967 301 S CA 0.497 58.599 58.200 -0.163 0.000 0.920 301 S CB 0.490 63.749 63.200 0.098 0.000 0.773 301 S HN 0.877 nan 8.310 nan 0.000 0.529 302 V N 2.410 122.246 119.914 -0.130 0.000 2.673 302 V HA 0.419 4.540 4.120 0.001 0.000 0.303 302 V C 1.668 177.683 176.094 -0.132 0.000 1.046 302 V CA 0.905 63.142 62.300 -0.106 0.000 1.126 302 V CB -0.185 31.591 31.823 -0.078 0.000 0.934 302 V HN 0.732 nan 8.190 nan 0.000 0.487 303 G N 4.659 113.400 108.800 -0.098 0.000 2.187 303 G HA2 -0.275 3.685 3.960 0.001 0.000 0.261 303 G HA3 -0.275 3.685 3.960 0.001 0.000 0.261 303 G C 0.905 175.739 174.900 -0.109 0.000 1.000 303 G CA 0.397 45.446 45.100 -0.086 0.000 0.718 303 G HN 0.598 nan 8.290 nan 0.000 0.519 304 R N -0.003 120.404 120.500 -0.155 0.000 2.317 304 R HA 0.499 4.839 4.340 0.001 0.000 0.208 304 R C 1.869 178.140 176.300 -0.049 0.000 0.914 304 R CA 0.751 56.746 56.100 -0.175 0.000 1.060 304 R CB -0.660 29.366 30.300 -0.457 0.000 1.015 304 R HN 0.778 nan 8.270 nan 0.000 0.498 305 A N 0.000 122.801 122.820 -0.031 0.000 2.254 305 A HA 0.000 4.320 4.320 0.001 0.000 0.244 305 A CA 0.000 52.037 52.037 0.001 0.000 0.836 305 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 305 A HN 0.000 nan 8.150 nan 0.000 0.486