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 3bgs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENGYTYEDY KNTAEWLLSH TKHRPQVAII CGSGLGGLTD KLTQAQIFDY DATA SEQUENCE SEIPNFPRST VPGHAGRLVF GFLNGRACVM MQGRFHMYEG YPLWKVTFPV DATA SEQUENCE RVFHLLGVDT LVVTNAAGGL NPKFEVGDIM LIRDHINLPG FSGQNPLRGP DATA SEQUENCE NDERFGDRFP AMSDAYDRTM RQRALSTWKQ MGEQRELQEG TYVMVAGPSF DATA SEQUENCE ETVAECRVLQ KLGADAVGMS TVPEVIVARH CGLRVFGFSL ITNKVIMDYE DATA SEQUENCE SLEKANHEEV LAAGKQAAQK LEQFVSILMA SIPLPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 E N 0.397 120.525 120.200 -0.120 0.000 2.392 2 E HA 0.488 4.838 4.350 0.001 0.000 0.279 2 E C -1.429 174.843 176.600 -0.547 0.000 0.964 2 E CA -1.117 55.147 56.400 -0.226 0.000 0.777 2 E CB 1.280 30.870 29.700 -0.184 0.000 1.249 2 E HN 0.839 nan 8.360 nan 0.000 0.449 3 N N 1.088 119.410 118.700 -0.629 0.000 2.365 3 N HA -0.042 4.698 4.740 0.001 0.000 0.265 3 N C 0.910 175.683 175.510 -1.228 0.000 1.288 3 N CA 1.126 53.494 53.050 -1.138 0.000 0.869 3 N CB 1.111 39.377 38.487 -0.370 0.000 1.071 3 N HN 0.757 nan 8.380 nan 0.000 0.480 4 G N 3.002 110.422 108.800 -2.300 0.000 2.559 4 G HA2 -0.153 3.807 3.960 0.001 0.000 0.216 4 G HA3 -0.153 3.807 3.960 0.001 0.000 0.216 4 G C -0.094 174.283 174.900 -0.872 0.000 1.126 4 G CA 0.530 44.769 45.100 -1.435 0.000 0.778 4 G HN 0.590 nan 8.290 nan 0.000 0.543 5 Y N 1.285 121.260 120.300 -0.541 0.000 2.320 5 Y HA 0.433 4.983 4.550 0.001 0.000 0.334 5 Y C 1.034 176.847 175.900 -0.146 0.000 1.055 5 Y CA -1.233 56.665 58.100 -0.336 0.000 1.143 5 Y CB 1.152 39.313 38.460 -0.498 0.000 1.193 5 Y HN -0.009 nan 8.280 nan 0.000 0.477 6 T N -1.118 113.489 114.554 0.089 0.000 2.874 6 T HA 0.081 4.432 4.350 0.001 0.000 0.281 6 T C 0.899 175.821 174.700 0.371 0.000 0.994 6 T CA -0.472 61.741 62.100 0.189 0.000 1.015 6 T CB 0.621 69.563 68.868 0.124 0.000 1.028 6 T HN 0.677 nan 8.240 nan 0.000 0.523 7 Y N 0.642 121.142 120.300 0.334 0.000 2.151 7 Y HA -0.174 4.376 4.550 0.001 0.000 0.284 7 Y C 2.637 178.722 175.900 0.308 0.000 1.166 7 Y CA 2.352 60.694 58.100 0.405 0.000 1.163 7 Y CB -0.232 38.321 38.460 0.154 0.000 0.974 7 Y HN 0.961 nan 8.280 nan 0.000 0.511 8 E N -0.162 120.204 120.200 0.277 0.000 2.097 8 E HA -0.275 4.075 4.350 0.001 0.000 0.196 8 E C 1.608 178.260 176.600 0.086 0.000 1.000 8 E CA 1.747 58.241 56.400 0.156 0.000 0.804 8 E CB -0.162 29.623 29.700 0.142 0.000 0.740 8 E HN 0.553 nan 8.360 nan 0.000 0.454 9 D N -0.451 119.999 120.400 0.084 0.000 2.097 9 D HA -0.173 4.467 4.640 0.001 0.000 0.195 9 D C 1.799 178.130 176.300 0.051 0.000 0.989 9 D CA 1.175 55.200 54.000 0.041 0.000 0.827 9 D CB -0.523 40.290 40.800 0.022 0.000 0.966 9 D HN 0.361 nan 8.370 nan 0.000 0.456 10 Y N 1.149 121.486 120.300 0.061 0.000 2.200 10 Y HA -0.097 4.454 4.550 0.001 0.000 0.290 10 Y C 2.505 178.335 175.900 -0.116 0.000 1.137 10 Y CA 0.981 59.042 58.100 -0.066 0.000 1.163 10 Y CB -0.221 38.175 38.460 -0.107 0.000 0.988 10 Y HN -0.121 nan 8.280 nan 0.000 0.518 11 K N 0.208 120.591 120.400 -0.028 0.000 2.026 11 K HA -0.193 4.127 4.320 0.001 0.000 0.208 11 K C 1.747 178.375 176.600 0.047 0.000 1.048 11 K CA 1.550 57.802 56.287 -0.058 0.000 0.929 11 K CB -0.117 32.320 32.500 -0.106 0.000 0.713 11 K HN 0.236 nan 8.250 nan 0.000 0.439 12 N N 0.140 118.883 118.700 0.071 0.000 2.149 12 N HA -0.131 4.610 4.740 0.001 0.000 0.188 12 N C 1.637 177.235 175.510 0.147 0.000 1.019 12 N CA 1.636 54.750 53.050 0.107 0.000 0.857 12 N CB -0.618 37.923 38.487 0.089 0.000 0.997 12 N HN 0.199 nan 8.380 nan 0.000 0.426 13 T N 0.588 115.230 114.554 0.147 0.000 2.821 13 T HA 0.028 4.379 4.350 0.001 0.000 0.267 13 T C 1.920 176.747 174.700 0.210 0.000 1.046 13 T CA 1.176 63.390 62.100 0.189 0.000 1.139 13 T CB -0.224 68.814 68.868 0.284 0.000 0.871 13 T HN 0.333 nan 8.240 nan 0.000 0.454 14 A N 1.636 124.541 122.820 0.142 0.000 1.855 14 A HA -0.098 4.222 4.320 0.001 0.000 0.215 14 A C 2.154 179.819 177.584 0.136 0.000 1.191 14 A CA 1.569 53.682 52.037 0.127 0.000 0.613 14 A CB -0.610 18.430 19.000 0.066 0.000 0.829 14 A HN 0.529 nan 8.150 nan 0.000 0.442 15 E N -1.570 118.706 120.200 0.126 0.000 2.097 15 E HA -0.288 4.062 4.350 0.001 0.000 0.196 15 E C 1.735 178.435 176.600 0.167 0.000 1.000 15 E CA 1.564 58.037 56.400 0.122 0.000 0.804 15 E CB -0.276 29.492 29.700 0.114 0.000 0.740 15 E HN 0.830 nan 8.360 nan 0.000 0.454 16 W N 1.148 122.463 121.300 0.026 0.000 2.335 16 W HA -0.177 4.484 4.660 0.001 0.000 0.311 16 W C 1.825 178.321 176.519 -0.039 0.000 1.213 16 W CA 1.405 58.749 57.345 -0.001 0.000 1.274 16 W CB -0.218 29.182 29.460 -0.100 0.000 1.148 16 W HN -0.015 nan 8.180 nan 0.000 0.498 17 L N -0.115 121.233 121.223 0.208 0.000 2.056 17 L HA -0.224 4.116 4.340 0.001 0.000 0.207 17 L C 2.480 179.259 176.870 -0.152 0.000 1.078 17 L CA 1.059 55.852 54.840 -0.078 0.000 0.749 17 L CB -0.976 41.122 42.059 0.064 0.000 0.901 17 L HN 0.015 nan 8.230 nan 0.000 0.433 18 L N -1.027 120.180 121.223 -0.027 0.000 2.187 18 L HA -0.204 4.136 4.340 0.001 0.000 0.213 18 L C 2.380 179.209 176.870 -0.069 0.000 1.100 18 L CA 0.944 55.763 54.840 -0.036 0.000 0.765 18 L CB -0.355 41.711 42.059 0.012 0.000 0.904 18 L HN 0.194 nan 8.230 nan 0.000 0.437 19 S N -2.136 113.526 115.700 -0.063 0.000 2.528 19 S HA -0.036 4.435 4.470 0.001 0.000 0.219 19 S C 1.128 175.565 174.600 -0.271 0.000 0.985 19 S CA 0.307 58.432 58.200 -0.126 0.000 0.914 19 S CB -0.041 63.100 63.200 -0.097 0.000 0.776 19 S HN 0.469 nan 8.310 nan 0.000 0.526 20 H N -0.075 118.764 119.070 -0.386 0.000 2.755 20 H HA 0.388 4.944 4.556 0.001 0.000 0.273 20 H C 0.243 175.533 175.328 -0.062 0.000 1.055 20 H CA 0.077 55.934 56.048 -0.318 0.000 1.191 20 H CB 0.816 30.199 29.762 -0.633 0.000 1.536 20 H HN 0.116 nan 8.280 nan 0.000 0.529 21 T N -0.998 113.522 114.554 -0.057 0.000 2.923 21 T HA 0.260 4.611 4.350 0.001 0.000 0.311 21 T C 0.399 175.029 174.700 -0.116 0.000 1.183 21 T CA -0.637 61.428 62.100 -0.058 0.000 1.020 21 T CB 1.545 70.304 68.868 -0.182 0.000 1.165 21 T HN 0.076 nan 8.240 nan 0.000 0.482 22 K N 0.849 121.168 120.400 -0.135 0.000 2.356 22 K HA 0.150 4.470 4.320 0.001 0.000 0.195 22 K C 0.447 176.958 176.600 -0.148 0.000 1.037 22 K CA -0.071 56.126 56.287 -0.151 0.000 1.014 22 K CB 0.100 32.501 32.500 -0.165 0.000 0.815 22 K HN 0.585 nan 8.250 nan 0.000 0.507 23 H N 1.599 120.627 119.070 -0.070 0.000 3.064 23 H HA 0.016 4.573 4.556 0.001 0.000 0.329 23 H C 0.036 175.352 175.328 -0.019 0.000 1.020 23 H CA 0.767 56.783 56.048 -0.054 0.000 1.402 23 H CB 0.479 30.228 29.762 -0.022 0.000 1.379 23 H HN -0.101 nan 8.280 nan 0.000 0.594 24 R N 4.134 124.705 120.500 0.118 0.000 2.412 24 R HA 0.261 4.602 4.340 0.001 0.000 0.304 24 R C -2.564 173.784 176.300 0.081 0.000 1.066 24 R CA -1.820 54.341 56.100 0.101 0.000 0.923 24 R CB 1.570 31.907 30.300 0.063 0.000 1.156 24 R HN 0.507 nan 8.270 nan 0.000 0.513 25 P HA 0.235 nan 4.420 nan 0.000 0.281 25 P C -0.193 177.104 177.300 -0.005 0.000 1.249 25 P CA -0.391 62.712 63.100 0.006 0.000 0.810 25 P CB 1.772 33.445 31.700 -0.044 0.000 1.008 26 Q N 0.841 120.623 119.800 -0.030 0.000 2.471 26 Q HA 0.153 4.493 4.340 0.001 0.000 0.241 26 Q C -0.370 175.609 176.000 -0.035 0.000 0.886 26 Q CA 0.492 56.289 55.803 -0.010 0.000 0.953 26 Q CB 0.739 29.484 28.738 0.011 0.000 1.108 26 Q HN 0.268 nan 8.270 nan 0.000 0.575 27 V N 1.808 121.678 119.914 -0.074 0.000 2.417 27 V HA 0.625 4.745 4.120 0.001 0.000 0.291 27 V C -0.486 175.492 176.094 -0.194 0.000 1.024 27 V CA -0.661 61.584 62.300 -0.092 0.000 0.861 27 V CB 1.245 33.028 31.823 -0.066 0.000 0.985 27 V HN 0.277 nan 8.190 nan 0.000 0.436 28 A N 6.447 129.135 122.820 -0.220 0.000 2.292 28 A HA 0.873 5.193 4.320 0.001 0.000 0.319 28 A C -0.576 176.871 177.584 -0.227 0.000 1.206 28 A CA -0.458 51.335 52.037 -0.406 0.000 0.835 28 A CB 0.428 19.050 19.000 -0.630 0.000 1.164 28 A HN 0.790 nan 8.150 nan 0.000 0.505 29 I N 3.322 123.753 120.570 -0.232 0.000 2.418 29 I HA 0.295 4.465 4.170 0.001 0.000 0.287 29 I C -0.711 175.347 176.117 -0.097 0.000 1.008 29 I CA -0.273 60.958 61.300 -0.115 0.000 1.104 29 I CB 1.663 39.613 38.000 -0.082 0.000 1.264 29 I HN 0.502 nan 8.210 nan 0.000 0.438 30 I N 5.612 126.145 120.570 -0.061 0.000 2.301 30 I HA 0.176 4.347 4.170 0.001 0.000 0.292 30 I C -0.171 175.897 176.117 -0.081 0.000 1.046 30 I CA -0.276 60.994 61.300 -0.050 0.000 1.282 30 I CB 0.621 38.593 38.000 -0.047 0.000 1.409 30 I HN 0.581 nan 8.210 nan 0.000 0.484 31 C N 6.069 125.334 119.300 -0.059 0.000 2.464 31 C HA 0.292 4.753 4.460 0.001 0.000 0.370 31 C C 1.768 176.726 174.990 -0.055 0.000 1.267 31 C CA -0.581 58.405 59.018 -0.053 0.000 1.781 31 C CB -0.285 27.441 27.740 -0.024 0.000 2.431 31 C HN 1.032 nan 8.230 nan 0.000 0.556 32 G N 2.546 111.299 108.800 -0.078 0.000 2.662 32 G HA2 0.159 4.119 3.960 0.001 0.000 0.215 32 G HA3 0.159 4.119 3.960 0.001 0.000 0.215 32 G C 0.321 175.235 174.900 0.023 0.000 1.310 32 G CA 0.621 45.690 45.100 -0.051 0.000 0.849 32 G HN 0.668 nan 8.290 nan 0.000 0.568 33 S N -1.320 114.404 115.700 0.040 0.000 2.689 33 S HA 0.496 4.966 4.470 0.001 0.000 0.274 33 S C 0.262 174.910 174.600 0.079 0.000 1.176 33 S CA 0.548 58.797 58.200 0.081 0.000 1.014 33 S CB 0.871 64.142 63.200 0.120 0.000 1.071 33 S HN 1.739 nan 8.310 nan 0.000 0.478 34 G N 3.238 112.080 108.800 0.070 0.000 2.246 34 G HA2 -0.172 3.789 3.960 0.001 0.000 0.273 34 G HA3 -0.172 3.789 3.960 0.001 0.000 0.273 34 G C 0.124 175.069 174.900 0.076 0.000 1.055 34 G CA 0.478 45.618 45.100 0.066 0.000 0.851 34 G HN 0.784 nan 8.290 nan 0.000 0.500 35 L N -0.688 120.575 121.223 0.066 0.000 3.521 35 L HA 0.310 4.651 4.340 0.001 0.000 0.323 35 L C 2.009 178.906 176.870 0.046 0.000 1.268 35 L CA 0.852 55.738 54.840 0.077 0.000 1.064 35 L CB -0.206 41.906 42.059 0.090 0.000 1.455 35 L HN 0.285 nan 8.230 nan 0.000 0.622 36 G N -0.206 108.611 108.800 0.030 0.000 2.408 36 G HA2 -0.191 3.769 3.960 0.001 0.000 0.217 36 G HA3 -0.191 3.769 3.960 0.001 0.000 0.217 36 G C 1.353 176.259 174.900 0.011 0.000 1.150 36 G CA 0.750 45.855 45.100 0.009 0.000 0.776 36 G HN 0.484 nan 8.290 nan 0.000 0.542 37 G N 0.796 109.611 108.800 0.024 0.000 2.537 37 G HA2 -0.160 3.801 3.960 0.001 0.000 0.220 37 G HA3 -0.160 3.801 3.960 0.001 0.000 0.220 37 G C 1.615 176.532 174.900 0.027 0.000 1.111 37 G CA 0.819 45.934 45.100 0.024 0.000 0.748 37 G HN 0.421 nan 8.290 nan 0.000 0.564 38 L N 1.990 123.233 121.223 0.034 0.000 2.349 38 L HA -0.035 4.306 4.340 0.001 0.000 0.220 38 L C 2.898 179.777 176.870 0.015 0.000 1.130 38 L CA 2.340 57.202 54.840 0.036 0.000 0.791 38 L CB -0.771 41.316 42.059 0.045 0.000 0.918 38 L HN 0.317 nan 8.230 nan 0.000 0.444 39 T N -5.525 109.030 114.554 0.002 0.000 3.035 39 T HA -0.077 4.273 4.350 0.001 0.000 0.268 39 T C 1.428 176.129 174.700 0.000 0.000 1.109 39 T CA 0.837 62.931 62.100 -0.011 0.000 1.119 39 T CB -0.478 68.375 68.868 -0.024 0.000 0.900 39 T HN 0.245 nan 8.240 nan 0.000 0.503 40 D N 1.590 121.995 120.400 0.009 0.000 2.371 40 D HA 0.057 4.697 4.640 0.001 0.000 0.221 40 D C 1.731 178.043 176.300 0.020 0.000 0.986 40 D CA 0.684 54.692 54.000 0.014 0.000 0.899 40 D CB 0.034 40.843 40.800 0.016 0.000 0.902 40 D HN 0.545 nan 8.370 nan 0.000 0.530 41 K N -0.388 120.026 120.400 0.023 0.000 2.358 41 K HA 0.186 4.507 4.320 0.001 0.000 0.200 41 K C 0.649 177.270 176.600 0.036 0.000 1.030 41 K CA -0.171 56.134 56.287 0.030 0.000 1.097 41 K CB 1.136 33.656 32.500 0.033 0.000 0.862 41 K HN 0.079 nan 8.250 nan 0.000 0.534 42 L N 2.072 123.312 121.223 0.029 0.000 2.452 42 L HA 0.080 4.420 4.340 0.001 0.000 0.267 42 L C 0.683 177.593 176.870 0.067 0.000 1.188 42 L CA 0.063 54.927 54.840 0.040 0.000 0.821 42 L CB 0.720 42.779 42.059 0.000 0.000 1.102 42 L HN 0.136 nan 8.230 nan 0.000 0.470 43 T N -1.356 113.271 114.554 0.122 0.000 2.887 43 T HA 0.392 4.742 4.350 0.001 0.000 0.288 43 T C -0.292 174.540 174.700 0.219 0.000 1.021 43 T CA -0.744 61.441 62.100 0.141 0.000 1.000 43 T CB 1.842 70.787 68.868 0.128 0.000 1.034 43 T HN 0.422 nan 8.240 nan 0.000 0.467 44 Q N -0.657 119.258 119.800 0.191 0.000 2.451 44 Q HA -0.114 4.227 4.340 0.001 0.000 0.305 44 Q C 0.190 176.320 176.000 0.218 0.000 1.345 44 Q CA 0.829 56.783 55.803 0.253 0.000 0.854 44 Q CB -2.308 26.660 28.738 0.385 0.000 1.162 44 Q HN 1.235 nan 8.270 nan 0.000 0.440 45 A N 0.610 123.486 122.820 0.093 0.000 2.454 45 A HA 0.388 4.709 4.320 0.001 0.000 0.260 45 A C 0.231 177.826 177.584 0.019 0.000 1.106 45 A CA 0.041 52.083 52.037 0.007 0.000 0.780 45 A CB 0.450 19.454 19.000 0.005 0.000 1.044 45 A HN 0.316 nan 8.150 nan 0.000 0.498 46 Q N 2.727 122.520 119.800 -0.012 0.000 2.341 46 Q HA 0.561 4.901 4.340 0.001 0.000 0.268 46 Q C -1.319 174.677 176.000 -0.006 0.000 1.013 46 Q CA -0.385 55.410 55.803 -0.013 0.000 0.798 46 Q CB 0.985 29.754 28.738 0.051 0.000 1.253 46 Q HN 0.756 nan 8.270 nan 0.000 0.457 47 I N 3.816 124.316 120.570 -0.116 0.000 2.353 47 I HA 0.345 4.516 4.170 0.001 0.000 0.293 47 I C -0.800 175.188 176.117 -0.216 0.000 0.992 47 I CA -0.504 60.760 61.300 -0.060 0.000 1.268 47 I CB 0.747 38.713 38.000 -0.057 0.000 1.387 47 I HN 0.521 nan 8.210 nan 0.000 0.478 48 F N 3.208 123.238 119.950 0.133 0.000 2.477 48 F HA 0.314 4.841 4.527 0.001 0.000 0.335 48 F C 0.067 175.889 175.800 0.037 0.000 1.130 48 F CA -0.913 57.170 58.000 0.140 0.000 0.948 48 F CB 1.217 40.366 39.000 0.249 0.000 1.154 48 F HN 0.366 nan 8.300 nan 0.000 0.439 49 D N 2.005 122.507 120.400 0.170 0.000 2.414 49 D HA 0.004 4.644 4.640 0.001 0.000 0.242 49 D C 0.930 177.275 176.300 0.076 0.000 1.129 49 D CA 0.212 54.230 54.000 0.031 0.000 0.885 49 D CB 0.551 41.373 40.800 0.036 0.000 1.198 49 D HN 0.369 nan 8.370 nan 0.000 0.437 50 Y N 1.014 121.308 120.300 -0.010 0.000 2.193 50 Y HA -0.242 4.309 4.550 0.001 0.000 0.285 50 Y C 2.571 178.444 175.900 -0.044 0.000 1.166 50 Y CA 1.172 59.207 58.100 -0.109 0.000 1.181 50 Y CB -1.283 37.289 38.460 0.187 0.000 0.976 50 Y HN 0.395 nan 8.280 nan 0.000 0.520 51 S N -0.209 115.600 115.700 0.181 0.000 2.440 51 S HA -0.236 4.234 4.470 0.001 0.000 0.240 51 S C 1.543 176.155 174.600 0.020 0.000 1.014 51 S CA 1.637 59.900 58.200 0.104 0.000 0.980 51 S CB -0.473 62.786 63.200 0.098 0.000 0.775 51 S HN 0.646 nan 8.310 nan 0.000 0.499 52 E N 0.475 120.675 120.200 0.001 0.000 2.318 52 E HA 0.245 4.595 4.350 0.001 0.000 0.193 52 E C -0.001 176.352 176.600 -0.412 0.000 0.998 52 E CA 0.104 56.467 56.400 -0.061 0.000 0.859 52 E CB 0.023 29.819 29.700 0.161 0.000 0.812 52 E HN 0.613 nan 8.360 nan 0.000 0.492 53 I N 2.974 123.290 120.570 -0.423 0.000 2.371 53 I HA 0.152 4.322 4.170 0.001 0.000 0.290 53 I C -2.287 173.549 176.117 -0.468 0.000 1.028 53 I CA -2.523 58.336 61.300 -0.734 0.000 1.345 53 I CB 0.576 38.250 38.000 -0.544 0.000 1.407 53 I HN -0.291 nan 8.210 nan 0.000 0.501 54 P HA 0.032 nan 4.420 nan 0.000 0.264 54 P C -0.067 177.187 177.300 -0.077 0.000 1.183 54 P CA 0.386 63.292 63.100 -0.322 0.000 0.763 54 P CB 0.276 31.772 31.700 -0.341 0.000 0.807 55 N N -0.980 117.657 118.700 -0.104 0.000 2.936 55 N HA -0.198 4.542 4.740 0.001 0.000 0.236 55 N C -0.166 175.064 175.510 -0.467 0.000 0.930 55 N CA 0.866 53.771 53.050 -0.241 0.000 0.966 55 N CB -1.937 36.365 38.487 -0.307 0.000 1.090 55 N HN 0.327 nan 8.380 nan 0.000 0.592 56 F N 2.418 122.182 119.950 -0.311 0.000 2.529 56 F HA 0.202 4.730 4.527 0.001 0.000 0.365 56 F C -1.371 174.227 175.800 -0.338 0.000 1.102 56 F CA -1.310 56.529 58.000 -0.268 0.000 1.271 56 F CB 0.086 39.049 39.000 -0.062 0.000 1.120 56 F HN -0.150 nan 8.300 nan 0.000 0.579 57 P HA -0.034 nan 4.420 nan 0.000 0.264 57 P C -0.766 176.383 177.300 -0.252 0.000 1.179 57 P CA 0.292 63.021 63.100 -0.619 0.000 0.763 57 P CB 0.446 31.186 31.700 -1.600 0.000 0.806 58 R N 1.540 122.013 120.500 -0.046 0.000 2.532 58 R HA 0.522 4.863 4.340 0.001 0.000 0.295 58 R C 0.166 176.608 176.300 0.237 0.000 0.968 58 R CA -0.591 55.577 56.100 0.113 0.000 0.916 58 R CB 1.194 31.524 30.300 0.050 0.000 1.124 58 R HN 0.335 nan 8.270 nan 0.000 0.463 59 S N 0.009 115.881 115.700 0.287 0.000 2.608 59 S HA 0.204 4.674 4.470 0.001 0.000 0.291 59 S C 1.047 175.746 174.600 0.166 0.000 1.146 59 S CA -0.435 57.941 58.200 0.294 0.000 1.043 59 S CB 1.124 64.549 63.200 0.374 0.000 1.037 59 S HN 0.561 nan 8.310 nan 0.000 0.520 60 T N 2.163 116.785 114.554 0.114 0.000 2.597 60 T HA -0.104 4.247 4.350 0.001 0.000 0.267 60 T C 0.574 175.315 174.700 0.070 0.000 1.053 60 T CA 1.354 63.490 62.100 0.060 0.000 1.165 60 T CB -0.202 68.682 68.868 0.027 0.000 0.863 60 T HN 0.487 nan 8.240 nan 0.000 0.427 61 V N 3.930 123.894 119.914 0.084 0.000 2.405 61 V HA 0.109 4.230 4.120 0.001 0.000 0.264 61 V C -1.430 174.747 176.094 0.138 0.000 1.048 61 V CA -1.262 61.091 62.300 0.089 0.000 0.966 61 V CB 0.986 32.852 31.823 0.071 0.000 1.015 61 V HN 0.282 nan 8.190 nan 0.000 0.477 62 P HA -0.127 nan 4.420 nan 0.000 0.217 62 P C 1.615 179.009 177.300 0.157 0.000 1.148 62 P CA 1.477 64.659 63.100 0.137 0.000 0.828 62 P CB 0.250 32.008 31.700 0.098 0.000 0.783 63 G N -1.598 107.280 108.800 0.130 0.000 2.448 63 G HA2 -0.245 3.715 3.960 0.001 0.000 0.218 63 G HA3 -0.245 3.715 3.960 0.001 0.000 0.218 63 G C 1.427 176.398 174.900 0.119 0.000 1.135 63 G CA 0.473 45.634 45.100 0.102 0.000 0.784 63 G HN 0.315 nan 8.290 nan 0.000 0.543 64 H N 0.846 119.965 119.070 0.082 0.000 2.521 64 H HA 0.241 4.797 4.556 0.001 0.000 0.286 64 H C 2.508 177.913 175.328 0.129 0.000 1.034 64 H CA 1.017 57.119 56.048 0.090 0.000 1.278 64 H CB 0.076 29.899 29.762 0.102 0.000 1.386 64 H HN 0.290 nan 8.280 nan 0.000 0.567 65 A N -0.391 122.562 122.820 0.222 0.000 1.933 65 A HA 0.268 4.588 4.320 0.001 0.000 0.218 65 A C 1.613 179.270 177.584 0.122 0.000 1.175 65 A CA 1.414 53.662 52.037 0.351 0.000 0.628 65 A CB -0.703 18.684 19.000 0.646 0.000 0.814 65 A HN 0.757 nan 8.150 nan 0.000 0.444 66 G N -1.419 107.246 108.800 -0.225 0.000 2.342 66 G HA2 0.247 4.208 3.960 0.001 0.000 0.220 66 G HA3 0.247 4.208 3.960 0.001 0.000 0.220 66 G C -0.568 173.628 174.900 -1.174 0.000 1.243 66 G CA -0.309 44.407 45.100 -0.640 0.000 1.083 66 G HN 1.231 nan 8.290 nan 0.000 0.500 67 R N -1.161 118.604 120.500 -1.225 0.000 2.680 67 R HA 0.718 5.058 4.340 0.001 0.000 0.269 67 R C -1.190 174.969 176.300 -0.236 0.000 1.026 67 R CA -1.111 54.572 56.100 -0.696 0.000 0.889 67 R CB 1.413 31.556 30.300 -0.261 0.000 1.241 67 R HN 0.576 nan 8.270 nan 0.000 0.463 68 L N 2.258 123.558 121.223 0.128 0.000 2.276 68 L HA 0.455 4.796 4.340 0.001 0.000 0.286 68 L C -0.663 176.314 176.870 0.178 0.000 1.061 68 L CA -1.058 53.911 54.840 0.216 0.000 0.807 68 L CB 1.860 44.111 42.059 0.320 0.000 1.177 68 L HN 0.414 nan 8.230 nan 0.000 0.429 69 V N 4.346 124.262 119.914 0.002 0.000 2.350 69 V HA 0.365 4.486 4.120 0.001 0.000 0.285 69 V C -0.271 175.755 176.094 -0.114 0.000 1.014 69 V CA -0.534 61.779 62.300 0.021 0.000 0.831 69 V CB 1.257 33.059 31.823 -0.035 0.000 1.000 69 V HN 0.398 nan 8.190 nan 0.000 0.433 70 F N 2.796 122.688 119.950 -0.098 0.000 2.379 70 F HA 0.879 5.406 4.527 0.001 0.000 0.332 70 F C 1.038 176.504 175.800 -0.556 0.000 1.096 70 F CA 0.437 58.264 58.000 -0.288 0.000 1.105 70 F CB 2.038 40.880 39.000 -0.262 0.000 1.189 70 F HN 0.719 nan 8.300 nan 0.000 0.515 71 G N 1.181 109.720 108.800 -0.436 0.000 2.364 71 G HA2 0.425 4.385 3.960 0.001 0.000 0.286 71 G HA3 0.425 4.385 3.960 0.001 0.000 0.286 71 G C -2.260 172.411 174.900 -0.382 0.000 1.241 71 G CA -0.825 44.036 45.100 -0.397 0.000 0.887 71 G HN 0.271 nan 8.290 nan 0.000 0.484 72 F N -0.047 119.914 119.950 0.018 0.000 2.518 72 F HA 0.723 5.250 4.527 0.001 0.000 0.323 72 F C -0.370 175.435 175.800 0.008 0.000 1.129 72 F CA -0.711 57.309 58.000 0.034 0.000 0.920 72 F CB 2.297 41.334 39.000 0.061 0.000 1.160 72 F HN 0.364 nan 8.300 nan 0.000 0.440 73 L N 4.616 125.936 121.223 0.162 0.000 2.349 73 L HA 0.474 4.814 4.340 0.001 0.000 0.278 73 L C 0.159 177.082 176.870 0.089 0.000 0.996 73 L CA -0.611 54.283 54.840 0.090 0.000 0.825 73 L CB 0.972 43.048 42.059 0.030 0.000 1.243 73 L HN 0.651 nan 8.230 nan 0.000 0.412 74 N N 4.278 123.021 118.700 0.070 0.000 2.700 74 N HA -0.209 4.531 4.740 0.001 0.000 0.265 74 N C 0.970 176.512 175.510 0.052 0.000 0.975 74 N CA 1.709 54.785 53.050 0.045 0.000 0.800 74 N CB -0.783 37.716 38.487 0.020 0.000 0.908 74 N HN 1.251 nan 8.380 nan 0.000 0.551 75 G N -0.946 107.904 108.800 0.082 0.000 2.284 75 G HA2 -0.293 3.668 3.960 0.001 0.000 0.230 75 G HA3 -0.293 3.668 3.960 0.001 0.000 0.230 75 G C 0.007 175.016 174.900 0.181 0.000 1.021 75 G CA 0.293 45.442 45.100 0.082 0.000 0.619 75 G HN 0.534 nan 8.290 nan 0.000 0.510 76 R N 1.128 121.735 120.500 0.179 0.000 2.368 76 R HA 0.683 5.024 4.340 0.001 0.000 0.302 76 R C 0.430 176.838 176.300 0.181 0.000 1.002 76 R CA 0.150 56.347 56.100 0.163 0.000 0.929 76 R CB 1.197 31.531 30.300 0.057 0.000 1.073 76 R HN 0.713 nan 8.270 nan 0.000 0.464 77 A N 3.093 125.976 122.820 0.104 0.000 2.438 77 A HA 0.259 4.580 4.320 0.001 0.000 0.280 77 A C 0.012 177.493 177.584 -0.171 0.000 1.160 77 A CA -0.242 51.652 52.037 -0.237 0.000 0.821 77 A CB -0.211 18.681 19.000 -0.180 0.000 1.101 77 A HN 0.708 nan 8.150 nan 0.000 0.515 78 C N 1.274 120.439 119.300 -0.226 0.000 2.486 78 C HA 0.771 5.232 4.460 0.001 0.000 0.348 78 C C 0.197 174.990 174.990 -0.329 0.000 1.203 78 C CA -0.547 58.337 59.018 -0.223 0.000 1.911 78 C CB 1.563 29.198 27.740 -0.175 0.000 2.340 78 C HN 0.759 nan 8.230 nan 0.000 0.511 79 V N 3.630 123.267 119.914 -0.462 0.000 2.525 79 V HA 0.591 4.711 4.120 0.001 0.000 0.299 79 V C -0.858 174.893 176.094 -0.571 0.000 1.034 79 V CA -0.234 61.618 62.300 -0.747 0.000 0.863 79 V CB 1.349 32.493 31.823 -1.133 0.000 0.999 79 V HN 0.929 nan 8.190 nan 0.000 0.423 80 M N 7.117 126.481 119.600 -0.393 0.000 2.436 80 M HA 0.588 5.068 4.480 0.001 0.000 0.331 80 M C -0.586 175.647 176.300 -0.111 0.000 1.135 80 M CA -0.426 54.735 55.300 -0.232 0.000 0.987 80 M CB 2.217 34.729 32.600 -0.146 0.000 1.687 80 M HN 0.430 nan 8.290 nan 0.000 0.445 81 M N 2.522 122.114 119.600 -0.013 0.000 2.113 81 M HA 0.264 4.744 4.480 0.001 0.000 0.352 81 M C -0.434 175.898 176.300 0.054 0.000 1.170 81 M CA -0.084 55.303 55.300 0.144 0.000 1.053 81 M CB 1.134 33.859 32.600 0.210 0.000 1.601 81 M HN 0.582 nan 8.290 nan 0.000 0.459 82 Q N 2.943 122.756 119.800 0.022 0.000 2.425 82 Q HA 0.542 4.882 4.340 0.001 0.000 0.254 82 Q C -0.671 175.269 176.000 -0.099 0.000 1.032 82 Q CA -0.300 55.471 55.803 -0.052 0.000 0.798 82 Q CB 1.267 29.956 28.738 -0.082 0.000 1.210 82 Q HN 0.975 nan 8.270 nan 0.000 0.491 83 G N 3.186 111.945 108.800 -0.070 0.000 3.233 83 G HA2 -0.103 3.857 3.960 0.001 0.000 0.686 83 G HA3 -0.103 3.857 3.960 0.001 0.000 0.686 83 G C -1.154 173.643 174.900 -0.171 0.000 1.153 83 G CA -0.619 44.416 45.100 -0.107 0.000 0.853 83 G HN 0.714 nan 8.290 nan 0.000 0.582 84 R N 0.320 120.609 120.500 -0.351 0.000 2.888 84 R HA 0.903 5.244 4.340 0.001 0.000 0.264 84 R C -0.986 174.791 176.300 -0.872 0.000 1.045 84 R CA -1.177 54.529 56.100 -0.656 0.000 0.962 84 R CB 1.111 31.141 30.300 -0.450 0.000 1.210 84 R HN 0.319 nan 8.270 nan 0.000 0.479 85 F N -0.175 119.501 119.950 -0.456 0.000 2.443 85 F HA 0.455 4.983 4.527 0.001 0.000 0.335 85 F C 0.029 175.472 175.800 -0.596 0.000 1.104 85 F CA -0.690 56.974 58.000 -0.559 0.000 1.013 85 F CB 1.484 39.939 39.000 -0.908 0.000 1.136 85 F HN 0.423 nan 8.300 nan 0.000 0.470 86 H N 1.997 120.989 119.070 -0.130 0.000 2.622 86 H HA 0.325 4.882 4.556 0.001 0.000 0.363 86 H C 0.944 176.135 175.328 -0.230 0.000 1.151 86 H CA -0.858 54.978 56.048 -0.353 0.000 1.184 86 H CB 1.920 31.054 29.762 -1.046 0.000 1.643 86 H HN 0.731 nan 8.280 nan 0.000 0.531 87 M N 1.078 120.642 119.600 -0.059 0.000 2.296 87 M HA -0.100 4.381 4.480 0.001 0.000 0.265 87 M C 1.063 177.361 176.300 -0.003 0.000 1.064 87 M CA 1.441 56.734 55.300 -0.012 0.000 1.109 87 M CB -0.324 32.273 32.600 -0.004 0.000 1.396 87 M HN 0.713 nan 8.290 nan 0.000 0.430 88 Y N 1.163 121.514 120.300 0.085 0.000 2.483 88 Y HA 0.067 4.617 4.550 0.001 0.000 0.291 88 Y C 1.252 177.155 175.900 0.004 0.000 1.143 88 Y CA 1.090 59.196 58.100 0.010 0.000 1.289 88 Y CB -1.460 36.972 38.460 -0.048 0.000 0.983 88 Y HN 0.434 nan 8.280 nan 0.000 0.556 89 E N 0.216 120.413 120.200 -0.005 0.000 2.481 89 E HA 0.191 4.542 4.350 0.001 0.000 0.195 89 E C 1.673 178.172 176.600 -0.169 0.000 1.047 89 E CA 0.512 56.926 56.400 0.025 0.000 0.867 89 E CB -0.092 29.676 29.700 0.113 0.000 0.858 89 E HN 0.723 nan 8.360 nan 0.000 0.513 90 G N 0.547 109.261 108.800 -0.143 0.000 2.195 90 G HA2 -0.255 3.705 3.960 0.001 0.000 0.224 90 G HA3 -0.255 3.705 3.960 0.001 0.000 0.224 90 G C -0.221 174.497 174.900 -0.303 0.000 0.990 90 G CA -0.404 44.562 45.100 -0.222 0.000 0.639 90 G HN 0.194 nan 8.290 nan 0.000 0.514 91 Y N 2.576 122.767 120.300 -0.181 0.000 2.425 91 Y HA 0.447 4.997 4.550 0.001 0.000 0.331 91 Y C -1.158 174.537 175.900 -0.342 0.000 1.157 91 Y CA -1.562 56.356 58.100 -0.304 0.000 1.372 91 Y CB 0.488 38.763 38.460 -0.308 0.000 1.253 91 Y HN 0.043 nan 8.280 nan 0.000 0.536 92 P HA 0.065 nan 4.420 nan 0.000 0.274 92 P C 0.445 177.484 177.300 -0.435 0.000 1.246 92 P CA -0.186 62.644 63.100 -0.450 0.000 0.795 92 P CB 1.167 32.369 31.700 -0.830 0.000 1.006 93 L N 0.281 121.369 121.223 -0.225 0.000 2.201 93 L HA -0.072 4.268 4.340 0.001 0.000 0.212 93 L C 2.414 179.256 176.870 -0.046 0.000 1.105 93 L CA 1.012 55.786 54.840 -0.109 0.000 0.775 93 L CB -0.724 41.319 42.059 -0.026 0.000 0.913 93 L HN 0.592 nan 8.230 nan 0.000 0.440 94 W N 0.156 121.454 121.300 -0.004 0.000 2.595 94 W HA -0.062 4.599 4.660 0.001 0.000 0.257 94 W C 1.581 178.169 176.519 0.114 0.000 1.267 94 W CA 0.188 57.564 57.345 0.052 0.000 1.300 94 W CB -0.608 28.893 29.460 0.069 0.000 1.120 94 W HN 0.128 nan 8.180 nan 0.000 0.618 95 K N 1.009 121.204 120.400 -0.341 0.000 2.099 95 K HA -0.032 4.288 4.320 0.001 0.000 0.203 95 K C 2.212 178.603 176.600 -0.348 0.000 1.047 95 K CA 0.987 57.069 56.287 -0.341 0.000 0.963 95 K CB -0.458 31.656 32.500 -0.644 0.000 0.759 95 K HN -0.114 nan 8.250 nan 0.000 0.451 96 V N 2.010 121.734 119.914 -0.317 0.000 2.313 96 V HA -0.296 3.825 4.120 0.001 0.000 0.253 96 V C 2.248 178.267 176.094 -0.126 0.000 1.070 96 V CA 2.540 64.718 62.300 -0.202 0.000 1.057 96 V CB -0.919 30.813 31.823 -0.151 0.000 0.653 96 V HN 0.581 nan 8.190 nan 0.000 0.450 97 T N -3.761 110.729 114.554 -0.107 0.000 3.069 97 T HA 0.075 4.426 4.350 0.001 0.000 0.252 97 T C 1.403 176.007 174.700 -0.159 0.000 1.053 97 T CA 0.139 62.162 62.100 -0.128 0.000 0.964 97 T CB -0.271 68.535 68.868 -0.103 0.000 1.005 97 T HN 0.338 nan 8.240 nan 0.000 0.532 98 F N 3.851 123.625 119.950 -0.292 0.000 2.120 98 F HA 0.070 4.597 4.527 0.001 0.000 0.300 98 F C -1.184 174.299 175.800 -0.528 0.000 1.095 98 F CA 0.727 58.499 58.000 -0.380 0.000 1.249 98 F CB -1.113 37.485 39.000 -0.670 0.000 0.995 98 F HN 0.170 nan 8.300 nan 0.000 0.480 99 P HA -0.148 nan 4.420 nan 0.000 0.218 99 P C 2.116 178.617 177.300 -1.331 0.000 1.149 99 P CA 1.695 64.106 63.100 -1.148 0.000 0.817 99 P CB -0.068 31.111 31.700 -0.869 0.000 0.785 100 V N 0.011 119.446 119.914 -0.799 0.000 2.324 100 V HA -0.278 3.842 4.120 0.001 0.000 0.250 100 V C 2.406 178.250 176.094 -0.417 0.000 1.060 100 V CA 1.931 63.936 62.300 -0.492 0.000 1.042 100 V CB -0.980 30.697 31.823 -0.244 0.000 0.650 100 V HN 0.094 nan 8.190 nan 0.000 0.450 101 R N -0.763 119.414 120.500 -0.537 0.000 2.148 101 R HA -0.057 4.284 4.340 0.001 0.000 0.223 101 R C 2.171 178.280 176.300 -0.319 0.000 1.088 101 R CA 0.944 56.728 56.100 -0.526 0.000 0.985 101 R CB -0.319 29.282 30.300 -1.164 0.000 0.880 101 R HN 0.419 nan 8.270 nan 0.000 0.451 102 V N 0.579 120.181 119.914 -0.521 0.000 2.270 102 V HA -0.240 3.881 4.120 0.001 0.000 0.245 102 V C 1.918 177.995 176.094 -0.029 0.000 1.043 102 V CA 1.653 63.753 62.300 -0.332 0.000 1.014 102 V CB -0.531 30.989 31.823 -0.505 0.000 0.645 102 V HN 0.119 nan 8.190 nan 0.000 0.447 103 F N 0.881 120.793 119.950 -0.063 0.000 2.063 103 F HA -0.254 4.273 4.527 0.001 0.000 0.298 103 F C 2.509 178.326 175.800 0.028 0.000 1.109 103 F CA 1.963 59.956 58.000 -0.012 0.000 1.212 103 F CB -1.714 37.265 39.000 -0.035 0.000 0.973 103 F HN 0.359 nan 8.300 nan 0.000 0.480 104 H N 0.178 119.327 119.070 0.132 0.000 2.321 104 H HA -0.172 4.385 4.556 0.001 0.000 0.295 104 H C 1.874 177.252 175.328 0.084 0.000 1.102 104 H CA 2.090 58.190 56.048 0.085 0.000 1.266 104 H CB -0.563 29.234 29.762 0.057 0.000 1.363 104 H HN 0.289 nan 8.280 nan 0.000 0.492 105 L N 0.108 121.253 121.223 -0.130 0.000 2.552 105 L HA -0.001 4.340 4.340 0.001 0.000 0.227 105 L C 1.850 178.682 176.870 -0.064 0.000 1.146 105 L CA 0.143 54.867 54.840 -0.193 0.000 0.858 105 L CB -0.032 41.987 42.059 -0.067 0.000 0.969 105 L HN 0.356 nan 8.230 nan 0.000 0.451 106 L N -0.516 120.724 121.223 0.028 0.000 2.509 106 L HA 0.134 4.475 4.340 0.001 0.000 0.222 106 L C 1.482 178.381 176.870 0.049 0.000 1.123 106 L CA 0.760 55.652 54.840 0.087 0.000 0.856 106 L CB -0.204 41.974 42.059 0.199 0.000 0.985 106 L HN 0.487 nan 8.230 nan 0.000 0.456 107 G N -0.167 108.634 108.800 0.000 0.000 2.163 107 G HA2 -0.225 3.736 3.960 0.001 0.000 0.213 107 G HA3 -0.225 3.736 3.960 0.001 0.000 0.213 107 G C 0.240 175.160 174.900 0.033 0.000 0.991 107 G CA -0.102 44.996 45.100 -0.002 0.000 0.653 107 G HN 0.043 nan 8.290 nan 0.000 0.518 108 V N 1.716 121.667 119.914 0.061 0.000 2.763 108 V HA 0.356 4.477 4.120 0.001 0.000 0.306 108 V C 1.363 177.504 176.094 0.078 0.000 1.059 108 V CA 1.530 63.862 62.300 0.054 0.000 1.138 108 V CB 1.409 33.261 31.823 0.048 0.000 0.940 108 V HN 0.615 nan 8.190 nan 0.000 0.489 109 D N 0.601 121.032 120.400 0.052 0.000 2.500 109 D HA 0.107 4.748 4.640 0.001 0.000 0.218 109 D C 0.317 176.645 176.300 0.047 0.000 1.140 109 D CA 0.040 54.077 54.000 0.062 0.000 0.830 109 D CB 0.585 41.414 40.800 0.049 0.000 1.055 109 D HN 0.491 nan 8.370 nan 0.000 0.512 110 T N 0.614 115.187 114.554 0.032 0.000 2.912 110 T HA 0.528 4.878 4.350 0.001 0.000 0.299 110 T C -1.615 173.098 174.700 0.022 0.000 1.052 110 T CA -0.668 61.450 62.100 0.029 0.000 0.996 110 T CB 2.150 71.031 68.868 0.021 0.000 1.070 110 T HN 0.079 nan 8.240 nan 0.000 0.465 111 L N 3.919 125.166 121.223 0.038 0.000 2.349 111 L HA 0.763 5.104 4.340 0.001 0.000 0.278 111 L C -1.181 175.726 176.870 0.062 0.000 0.996 111 L CA -0.556 54.304 54.840 0.033 0.000 0.825 111 L CB 1.396 43.478 42.059 0.038 0.000 1.243 111 L HN 0.459 nan 8.230 nan 0.000 0.412 112 V N 5.738 125.686 119.914 0.057 0.000 2.394 112 V HA 0.619 4.740 4.120 0.001 0.000 0.282 112 V C -0.336 175.753 176.094 -0.009 0.000 1.031 112 V CA -0.513 61.853 62.300 0.110 0.000 0.881 112 V CB 1.705 33.626 31.823 0.164 0.000 0.982 112 V HN 0.640 nan 8.190 nan 0.000 0.451 113 V N 2.116 121.976 119.914 -0.090 0.000 2.540 113 V HA 0.977 5.097 4.120 0.001 0.000 0.302 113 V C -0.201 175.668 176.094 -0.375 0.000 1.035 113 V CA -0.243 61.947 62.300 -0.183 0.000 0.873 113 V CB 1.636 33.371 31.823 -0.147 0.000 0.992 113 V HN 0.943 nan 8.190 nan 0.000 0.428 114 T N 1.689 115.996 114.554 -0.411 0.000 2.916 114 T HA 0.883 5.234 4.350 0.001 0.000 0.292 114 T C -0.708 173.766 174.700 -0.376 0.000 1.064 114 T CA -0.304 61.397 62.100 -0.665 0.000 1.011 114 T CB 2.167 70.495 68.868 -0.901 0.000 1.152 114 T HN 1.513 nan 8.240 nan 0.000 0.510 115 N N -0.192 118.318 118.700 -0.318 0.000 3.020 115 N HA 0.629 5.369 4.740 0.001 0.000 0.248 115 N C -1.490 174.025 175.510 0.008 0.000 1.480 115 N CA -0.944 52.048 53.050 -0.097 0.000 0.874 115 N CB 1.136 39.586 38.487 -0.061 0.000 1.433 115 N HN 0.989 nan 8.380 nan 0.000 0.530 116 A N -0.519 122.361 122.820 0.100 0.000 2.303 116 A HA 0.934 5.254 4.320 0.001 0.000 0.317 116 A C -0.461 177.237 177.584 0.191 0.000 1.149 116 A CA -0.079 52.041 52.037 0.139 0.000 0.822 116 A CB 0.378 19.465 19.000 0.146 0.000 1.131 116 A HN 1.183 nan 8.150 nan 0.000 0.493 117 A N 0.709 123.640 122.820 0.185 0.000 2.587 117 A HA 0.787 5.107 4.320 0.001 0.000 0.293 117 A C 0.051 177.724 177.584 0.147 0.000 1.087 117 A CA -0.073 52.085 52.037 0.201 0.000 0.692 117 A CB 1.150 20.312 19.000 0.270 0.000 1.291 117 A HN 1.882 nan 8.150 nan 0.000 0.407 118 G N -0.068 108.801 108.800 0.114 0.000 2.372 118 G HA2 0.528 4.488 3.960 0.001 0.000 0.283 118 G HA3 0.528 4.488 3.960 0.001 0.000 0.283 118 G C 0.327 175.275 174.900 0.079 0.000 1.177 118 G CA 0.203 45.347 45.100 0.073 0.000 0.842 118 G HN 1.266 nan 8.290 nan 0.000 0.503 119 G N 0.647 109.501 108.800 0.089 0.000 2.355 119 G HA2 0.421 4.382 3.960 0.001 0.000 0.276 119 G HA3 0.421 4.382 3.960 0.001 0.000 0.276 119 G C 0.686 175.580 174.900 -0.009 0.000 1.198 119 G CA -0.515 44.663 45.100 0.130 0.000 0.876 119 G HN 0.526 nan 8.290 nan 0.000 0.478 120 L N 2.138 123.305 121.223 -0.093 0.000 2.388 120 L HA 0.175 4.516 4.340 0.001 0.000 0.209 120 L C 1.342 178.062 176.870 -0.251 0.000 1.061 120 L CA -0.283 54.470 54.840 -0.145 0.000 0.834 120 L CB -0.055 41.930 42.059 -0.124 0.000 1.029 120 L HN 0.425 nan 8.230 nan 0.000 0.473 121 N N 2.203 120.606 118.700 -0.495 0.000 2.440 121 N HA -0.013 4.727 4.740 0.001 0.000 0.265 121 N C -1.757 173.495 175.510 -0.430 0.000 1.239 121 N CA -0.933 51.728 53.050 -0.648 0.000 0.909 121 N CB 1.360 39.014 38.487 -1.389 0.000 1.066 121 N HN -0.016 nan 8.380 nan 0.000 0.474 122 P HA -0.096 nan 4.420 nan 0.000 0.230 122 P C 0.664 177.931 177.300 -0.056 0.000 1.158 122 P CA 1.092 64.122 63.100 -0.117 0.000 0.769 122 P CB 0.153 31.801 31.700 -0.086 0.000 0.807 123 K N -1.959 118.408 120.400 -0.056 0.000 2.361 123 K HA 0.045 4.366 4.320 0.001 0.000 0.196 123 K C 0.663 177.400 176.600 0.228 0.000 1.039 123 K CA -0.066 56.264 56.287 0.071 0.000 1.001 123 K CB -0.321 32.227 32.500 0.080 0.000 0.795 123 K HN -0.168 nan 8.250 nan 0.000 0.495 124 F N 3.048 122.987 119.950 -0.018 0.000 2.545 124 F HA 0.191 4.719 4.527 0.001 0.000 0.348 124 F C 0.447 176.239 175.800 -0.014 0.000 1.163 124 F CA -0.696 57.293 58.000 -0.018 0.000 1.331 124 F CB 0.366 39.354 39.000 -0.019 0.000 1.138 124 F HN 0.073 nan 8.300 nan 0.000 0.602 125 E N -0.029 120.261 120.200 0.150 0.000 2.343 125 E HA 0.400 4.750 4.350 0.001 0.000 0.270 125 E C -1.284 175.344 176.600 0.047 0.000 0.895 125 E CA -1.127 55.320 56.400 0.078 0.000 0.767 125 E CB 2.633 32.362 29.700 0.049 0.000 1.248 125 E HN 0.157 nan 8.360 nan 0.000 0.440 126 V N 1.990 121.928 119.914 0.039 0.000 2.644 126 V HA 0.103 4.223 4.120 0.001 0.000 0.305 126 V C 1.373 177.479 176.094 0.020 0.000 1.053 126 V CA 2.173 64.490 62.300 0.028 0.000 1.186 126 V CB 0.215 32.050 31.823 0.020 0.000 0.895 126 V HN 1.106 nan 8.190 nan 0.000 0.490 127 G N 3.753 112.564 108.800 0.018 0.000 2.279 127 G HA2 -0.193 3.768 3.960 0.001 0.000 0.223 127 G HA3 -0.193 3.768 3.960 0.001 0.000 0.223 127 G C 0.039 174.934 174.900 -0.009 0.000 1.015 127 G CA 0.027 45.138 45.100 0.019 0.000 0.621 127 G HN 0.671 nan 8.290 nan 0.000 0.506 128 D N 0.731 121.099 120.400 -0.053 0.000 2.478 128 D HA 0.353 4.993 4.640 0.001 0.000 0.234 128 D C 0.794 176.963 176.300 -0.219 0.000 1.154 128 D CA 0.527 54.430 54.000 -0.162 0.000 0.874 128 D CB 0.517 41.160 40.800 -0.262 0.000 1.198 128 D HN 0.385 nan 8.370 nan 0.000 0.455 129 I N 2.486 122.835 120.570 -0.368 0.000 2.362 129 I HA 0.205 4.376 4.170 0.001 0.000 0.289 129 I C 0.134 175.973 176.117 -0.465 0.000 0.994 129 I CA -0.474 60.592 61.300 -0.391 0.000 1.158 129 I CB 1.346 38.955 38.000 -0.652 0.000 1.315 129 I HN 0.121 nan 8.210 nan 0.000 0.451 130 M N 7.739 127.166 119.600 -0.288 0.000 2.101 130 M HA 0.451 4.931 4.480 0.001 0.000 0.340 130 M C -1.072 175.170 176.300 -0.097 0.000 1.057 130 M CA -0.674 54.461 55.300 -0.275 0.000 0.984 130 M CB 0.934 33.395 32.600 -0.231 0.000 1.560 130 M HN 0.472 nan 8.290 nan 0.000 0.435 131 L N 5.497 126.651 121.223 -0.114 0.000 2.439 131 L HA 0.261 4.601 4.340 0.001 0.000 0.269 131 L C -0.305 176.509 176.870 -0.093 0.000 1.179 131 L CA -0.133 54.682 54.840 -0.042 0.000 0.828 131 L CB 0.581 42.660 42.059 0.034 0.000 1.106 131 L HN 0.679 nan 8.230 nan 0.000 0.467 132 I N 2.876 123.322 120.570 -0.205 0.000 2.297 132 I HA 0.150 4.320 4.170 0.001 0.000 0.291 132 I C 1.070 176.891 176.117 -0.493 0.000 1.033 132 I CA -0.099 60.971 61.300 -0.382 0.000 1.253 132 I CB 1.197 38.831 38.000 -0.609 0.000 1.396 132 I HN 0.626 nan 8.210 nan 0.000 0.476 133 R N 3.597 123.914 120.500 -0.305 0.000 2.189 133 R HA 0.167 4.507 4.340 0.001 0.000 0.203 133 R C 0.003 176.186 176.300 -0.194 0.000 1.012 133 R CA 0.754 56.757 56.100 -0.161 0.000 1.015 133 R CB 0.417 30.701 30.300 -0.028 0.000 0.938 133 R HN 0.632 nan 8.270 nan 0.000 0.472 134 D N -0.974 119.236 120.400 -0.316 0.000 2.665 134 D HA 0.177 4.817 4.640 0.001 0.000 0.287 134 D C -1.655 174.594 176.300 -0.085 0.000 1.266 134 D CA -0.546 53.369 54.000 -0.142 0.000 0.830 134 D CB 1.380 42.163 40.800 -0.028 0.000 1.356 134 D HN 0.340 nan 8.370 nan 0.000 0.437 135 H N -0.935 118.221 119.070 0.142 0.000 2.946 135 H HA 0.664 5.221 4.556 0.001 0.000 0.365 135 H C -0.949 174.437 175.328 0.097 0.000 1.197 135 H CA -0.992 55.151 56.048 0.159 0.000 1.131 135 H CB 1.387 31.314 29.762 0.276 0.000 1.849 135 H HN 0.227 nan 8.280 nan 0.000 0.555 136 I N 2.328 123.067 120.570 0.282 0.000 2.382 136 I HA 0.056 4.227 4.170 0.001 0.000 0.285 136 I C -0.140 175.954 176.117 -0.038 0.000 1.007 136 I CA -0.643 60.723 61.300 0.111 0.000 1.142 136 I CB 1.347 39.375 38.000 0.046 0.000 1.289 136 I HN 0.502 nan 8.210 nan 0.000 0.453 137 N N 7.228 125.819 118.700 -0.182 0.000 3.034 137 N HA 0.229 4.970 4.740 0.001 0.000 0.265 137 N C 0.834 176.010 175.510 -0.558 0.000 1.166 137 N CA 0.047 52.903 53.050 -0.325 0.000 1.081 137 N CB 0.430 38.756 38.487 -0.268 0.000 1.378 137 N HN 0.627 nan 8.380 nan 0.000 0.520 138 L N 2.278 123.277 121.223 -0.375 0.000 2.017 138 L HA -0.070 4.271 4.340 0.001 0.000 0.208 138 L C -0.561 176.230 176.870 -0.132 0.000 1.073 138 L CA 1.270 55.945 54.840 -0.275 0.000 0.745 138 L CB -1.256 40.757 42.059 -0.076 0.000 0.894 138 L HN 0.362 nan 8.230 nan 0.000 0.432 139 P HA -0.138 nan 4.420 nan 0.000 0.216 139 P C 1.572 178.864 177.300 -0.014 0.000 1.150 139 P CA 1.667 64.752 63.100 -0.026 0.000 0.837 139 P CB -0.198 31.487 31.700 -0.025 0.000 0.786 140 G N -1.168 107.586 108.800 -0.076 0.000 2.432 140 G HA2 -0.255 3.706 3.960 0.001 0.000 0.219 140 G HA3 -0.255 3.706 3.960 0.001 0.000 0.219 140 G C 1.136 176.101 174.900 0.108 0.000 1.135 140 G CA 0.296 45.386 45.100 -0.018 0.000 0.767 140 G HN 0.111 nan 8.290 nan 0.000 0.550 141 F N 1.816 121.792 119.950 0.043 0.000 2.202 141 F HA -0.024 4.503 4.527 0.001 0.000 0.301 141 F C 2.774 178.594 175.800 0.034 0.000 1.082 141 F CA 0.955 58.980 58.000 0.041 0.000 1.313 141 F CB -0.496 38.527 39.000 0.038 0.000 1.024 141 F HN 0.102 nan 8.300 nan 0.000 0.495 142 S N -1.573 114.257 115.700 0.216 0.000 2.524 142 S HA 0.344 4.814 4.470 0.001 0.000 0.216 142 S C 1.864 176.520 174.600 0.093 0.000 0.987 142 S CA 0.687 58.965 58.200 0.129 0.000 0.909 142 S CB 0.320 63.579 63.200 0.099 0.000 0.781 142 S HN 0.555 nan 8.310 nan 0.000 0.521 143 G N 0.745 109.601 108.800 0.093 0.000 2.421 143 G HA2 -0.137 3.823 3.960 0.001 0.000 0.188 143 G HA3 -0.137 3.823 3.960 0.001 0.000 0.188 143 G C -0.066 174.869 174.900 0.058 0.000 1.001 143 G CA -0.625 44.518 45.100 0.073 0.000 0.693 143 G HN 0.313 nan 8.290 nan 0.000 0.479 144 Q N 1.519 121.348 119.800 0.048 0.000 2.837 144 Q HA 0.245 4.585 4.340 0.001 0.000 0.235 144 Q C -0.459 175.551 176.000 0.017 0.000 1.348 144 Q CA 0.080 55.902 55.803 0.031 0.000 0.990 144 Q CB 0.218 28.967 28.738 0.019 0.000 1.570 144 Q HN 0.488 nan 8.270 nan 0.000 0.575 145 N N 2.315 121.030 118.700 0.026 0.000 2.296 145 N HA 0.252 4.992 4.740 0.001 0.000 0.294 145 N C -2.042 173.476 175.510 0.012 0.000 1.033 145 N CA -1.908 51.147 53.050 0.010 0.000 0.839 145 N CB 2.073 40.574 38.487 0.024 0.000 1.395 145 N HN -0.005 nan 8.380 nan 0.000 0.479 146 P HA -0.065 nan 4.420 nan 0.000 0.223 146 P C 1.025 178.317 177.300 -0.013 0.000 1.144 146 P CA 0.946 64.049 63.100 0.006 0.000 0.783 146 P CB 0.499 32.177 31.700 -0.036 0.000 0.771 147 L N -1.473 119.705 121.223 -0.074 0.000 2.592 147 L HA 0.169 4.510 4.340 0.001 0.000 0.227 147 L C 1.651 178.477 176.870 -0.074 0.000 1.127 147 L CA -0.414 54.341 54.840 -0.142 0.000 0.884 147 L CB -0.519 41.388 42.059 -0.253 0.000 1.065 147 L HN -0.114 nan 8.230 nan 0.000 0.457 148 R N 1.517 122.009 120.500 -0.012 0.000 2.638 148 R HA 0.294 4.634 4.340 0.001 0.000 0.268 148 R C 0.316 176.613 176.300 -0.006 0.000 1.006 148 R CA 1.110 57.215 56.100 0.007 0.000 1.088 148 R CB 0.158 30.483 30.300 0.043 0.000 0.950 148 R HN 0.253 nan 8.270 nan 0.000 0.419 149 G N 3.613 112.402 108.800 -0.018 0.000 2.541 149 G HA2 -0.145 3.816 3.960 0.001 0.000 0.686 149 G HA3 -0.145 3.816 3.960 0.001 0.000 0.686 149 G C -2.753 172.122 174.900 -0.043 0.000 1.286 149 G CA -1.019 44.059 45.100 -0.037 0.000 0.894 149 G HN 0.554 nan 8.290 nan 0.000 0.575 150 P HA 0.212 nan 4.420 nan 0.000 0.264 150 P C 0.018 177.306 177.300 -0.021 0.000 1.183 150 P CA 0.052 63.134 63.100 -0.030 0.000 0.763 150 P CB 0.434 32.121 31.700 -0.021 0.000 0.807 151 N N 1.864 120.547 118.700 -0.029 0.000 2.509 151 N HA 0.164 4.904 4.740 0.001 0.000 0.287 151 N C -0.945 174.600 175.510 0.057 0.000 1.121 151 N CA -0.294 52.756 53.050 0.000 0.000 0.977 151 N CB 0.537 38.995 38.487 -0.047 0.000 1.167 151 N HN 0.193 nan 8.380 nan 0.000 0.476 152 D N 1.772 122.262 120.400 0.150 0.000 2.414 152 D HA 0.145 4.785 4.640 0.001 0.000 0.232 152 D C 0.185 176.542 176.300 0.095 0.000 1.070 152 D CA -0.236 53.846 54.000 0.137 0.000 0.839 152 D CB 0.935 41.902 40.800 0.278 0.000 1.079 152 D HN 0.508 nan 8.370 nan 0.000 0.521 153 E N 2.615 122.807 120.200 -0.013 0.000 2.333 153 E HA -0.113 4.238 4.350 0.001 0.000 0.198 153 E C 1.449 177.979 176.600 -0.117 0.000 1.007 153 E CA 0.444 56.814 56.400 -0.052 0.000 0.845 153 E CB 0.263 29.926 29.700 -0.063 0.000 0.766 153 E HN 0.512 nan 8.360 nan 0.000 0.507 154 R N -0.654 119.717 120.500 -0.215 0.000 2.148 154 R HA -0.066 4.274 4.340 0.001 0.000 0.227 154 R C 1.726 177.834 176.300 -0.320 0.000 1.103 154 R CA 0.921 56.808 56.100 -0.356 0.000 0.983 154 R CB -0.058 29.807 30.300 -0.724 0.000 0.874 154 R HN 0.137 nan 8.270 nan 0.000 0.451 155 F N -1.093 118.834 119.950 -0.037 0.000 2.317 155 F HA 0.299 4.826 4.527 0.001 0.000 0.290 155 F C 1.404 176.947 175.800 -0.429 0.000 1.075 155 F CA 0.692 58.598 58.000 -0.156 0.000 1.380 155 F CB 0.240 39.194 39.000 -0.076 0.000 1.093 155 F HN 0.048 nan 8.300 nan 0.000 0.524 156 G N -1.185 107.440 108.800 -0.292 0.000 2.340 156 G HA2 0.199 4.159 3.960 0.001 0.000 0.299 156 G HA3 0.199 4.159 3.960 0.001 0.000 0.299 156 G C -1.936 172.848 174.900 -0.192 0.000 1.291 156 G CA -0.912 43.845 45.100 -0.571 0.000 0.841 156 G HN -0.218 nan 8.290 nan 0.000 0.500 157 D N -0.225 120.112 120.400 -0.106 0.000 2.329 157 D HA 0.315 4.956 4.640 0.001 0.000 0.246 157 D C 1.324 177.667 176.300 0.072 0.000 1.111 157 D CA -0.600 53.415 54.000 0.025 0.000 0.941 157 D CB 1.485 42.313 40.800 0.047 0.000 1.169 157 D HN 0.271 nan 8.370 nan 0.000 0.441 158 R N 0.577 120.998 120.500 -0.131 0.000 2.081 158 R HA -0.063 4.277 4.340 0.001 0.000 0.235 158 R C 0.116 176.040 176.300 -0.627 0.000 1.131 158 R CA 1.012 56.824 56.100 -0.480 0.000 0.960 158 R CB -0.119 29.685 30.300 -0.828 0.000 0.856 158 R HN 0.365 nan 8.270 nan 0.000 0.436 159 F N 2.089 122.087 119.950 0.079 0.000 2.449 159 F HA 0.368 4.896 4.527 0.001 0.000 0.329 159 F C -1.859 173.986 175.800 0.075 0.000 1.245 159 F CA -2.473 55.567 58.000 0.066 0.000 1.193 159 F CB 0.812 39.841 39.000 0.048 0.000 1.425 159 F HN -0.087 nan 8.300 nan 0.000 0.544 160 P HA 0.407 nan 4.420 nan 0.000 0.274 160 P C -0.485 176.899 177.300 0.139 0.000 1.231 160 P CA -0.267 62.933 63.100 0.167 0.000 0.790 160 P CB 1.519 33.336 31.700 0.196 0.000 0.951 161 A N 2.828 125.709 122.820 0.101 0.000 2.316 161 A HA 0.514 4.835 4.320 0.001 0.000 0.284 161 A C 0.837 178.458 177.584 0.061 0.000 1.115 161 A CA -0.430 51.655 52.037 0.080 0.000 0.812 161 A CB 0.284 19.320 19.000 0.060 0.000 1.064 161 A HN 0.520 nan 8.150 nan 0.000 0.489 162 M N 1.601 121.234 119.600 0.056 0.000 2.300 162 M HA 0.024 4.504 4.480 0.001 0.000 0.313 162 M C 1.719 178.015 176.300 -0.006 0.000 0.988 162 M CA 0.805 56.121 55.300 0.026 0.000 1.012 162 M CB -0.520 32.119 32.600 0.065 0.000 1.586 162 M HN 0.913 nan 8.290 nan 0.000 0.562 163 S N 1.164 116.875 115.700 0.019 0.000 2.419 163 S HA -0.121 4.350 4.470 0.001 0.000 0.233 163 S C 0.928 175.543 174.600 0.024 0.000 1.016 163 S CA 1.484 59.696 58.200 0.020 0.000 0.974 163 S CB -0.573 62.646 63.200 0.032 0.000 0.786 163 S HN 0.528 nan 8.310 nan 0.000 0.492 164 D N 0.822 121.233 120.400 0.018 0.000 2.525 164 D HA 0.503 5.144 4.640 0.001 0.000 0.229 164 D C 1.317 177.616 176.300 -0.002 0.000 1.202 164 D CA 0.304 54.319 54.000 0.026 0.000 0.828 164 D CB 0.004 40.819 40.800 0.024 0.000 1.008 164 D HN 0.373 nan 8.370 nan 0.000 0.493 165 A N 0.041 122.828 122.820 -0.055 0.000 1.908 165 A HA -0.161 4.160 4.320 0.001 0.000 0.218 165 A C 0.338 177.723 177.584 -0.331 0.000 1.181 165 A CA 0.804 52.699 52.037 -0.237 0.000 0.627 165 A CB -0.767 17.987 19.000 -0.410 0.000 0.818 165 A HN 0.335 nan 8.150 nan 0.000 0.445 166 Y N 0.352 120.661 120.300 0.016 0.000 2.404 166 Y HA 0.365 4.916 4.550 0.001 0.000 0.344 166 Y C -0.010 175.936 175.900 0.075 0.000 0.970 166 Y CA -1.403 56.725 58.100 0.046 0.000 1.180 166 Y CB 0.309 38.787 38.460 0.029 0.000 1.138 166 Y HN 0.251 nan 8.280 nan 0.000 0.510 167 D N 3.097 123.611 120.400 0.189 0.000 2.536 167 D HA -0.096 4.545 4.640 0.001 0.000 0.260 167 D C 1.506 177.905 176.300 0.164 0.000 1.270 167 D CA 0.577 54.666 54.000 0.149 0.000 0.934 167 D CB 0.599 41.482 40.800 0.139 0.000 1.129 167 D HN 0.580 nan 8.370 nan 0.000 0.533 168 R N 2.162 122.735 120.500 0.121 0.000 2.094 168 R HA -0.207 4.133 4.340 0.001 0.000 0.239 168 R C 1.675 178.032 176.300 0.094 0.000 1.137 168 R CA 2.140 58.303 56.100 0.106 0.000 0.943 168 R CB -0.305 30.041 30.300 0.076 0.000 0.850 168 R HN 0.523 nan 8.270 nan 0.000 0.433 169 T N 1.633 116.229 114.554 0.071 0.000 2.653 169 T HA -0.233 4.117 4.350 0.001 0.000 0.268 169 T C 1.688 176.411 174.700 0.038 0.000 1.035 169 T CA 2.220 64.348 62.100 0.047 0.000 1.154 169 T CB -0.210 68.676 68.868 0.030 0.000 0.862 169 T HN 0.480 nan 8.240 nan 0.000 0.441 170 M N -0.055 119.573 119.600 0.047 0.000 2.558 170 M HA 0.266 4.747 4.480 0.001 0.000 0.255 170 M C 2.078 178.392 176.300 0.022 0.000 1.113 170 M CA 0.932 56.213 55.300 -0.031 0.000 1.097 170 M CB -0.311 32.198 32.600 -0.152 0.000 1.426 170 M HN -0.023 nan 8.290 nan 0.000 0.488 171 R N 1.097 121.709 120.500 0.187 0.000 2.092 171 R HA -0.057 4.284 4.340 0.001 0.000 0.231 171 R C 2.197 178.575 176.300 0.131 0.000 1.119 171 R CA 1.689 57.935 56.100 0.243 0.000 0.970 171 R CB -0.302 30.136 30.300 0.230 0.000 0.864 171 R HN 0.544 nan 8.270 nan 0.000 0.440 172 Q N 0.231 120.083 119.800 0.087 0.000 2.030 172 Q HA -0.143 4.198 4.340 0.001 0.000 0.204 172 Q C 2.069 178.096 176.000 0.046 0.000 0.986 172 Q CA 1.553 57.392 55.803 0.061 0.000 0.843 172 Q CB -0.066 28.701 28.738 0.048 0.000 0.904 172 Q HN 0.259 nan 8.270 nan 0.000 0.420 173 R N -0.004 120.504 120.500 0.012 0.000 2.200 173 R HA -0.086 4.255 4.340 0.001 0.000 0.234 173 R C 2.011 178.307 176.300 -0.008 0.000 1.127 173 R CA 1.013 57.105 56.100 -0.014 0.000 0.989 173 R CB -0.249 30.016 30.300 -0.058 0.000 0.869 173 R HN 0.212 nan 8.270 nan 0.000 0.459 174 A N 1.038 123.860 122.820 0.004 0.000 1.975 174 A HA 0.011 4.331 4.320 0.001 0.000 0.215 174 A C 2.131 179.856 177.584 0.235 0.000 1.170 174 A CA 0.448 52.549 52.037 0.107 0.000 0.656 174 A CB -0.177 18.915 19.000 0.154 0.000 0.821 174 A HN 0.120 nan 8.150 nan 0.000 0.449 175 L N -0.057 121.259 121.223 0.155 0.000 2.042 175 L HA -0.205 4.135 4.340 0.001 0.000 0.210 175 L C 2.831 179.811 176.870 0.183 0.000 1.076 175 L CA 1.483 56.411 54.840 0.146 0.000 0.749 175 L CB -0.656 41.457 42.059 0.090 0.000 0.893 175 L HN 0.319 nan 8.230 nan 0.000 0.432 176 S N -0.388 115.390 115.700 0.130 0.000 2.414 176 S HA -0.263 4.208 4.470 0.001 0.000 0.225 176 S C 1.968 176.652 174.600 0.140 0.000 1.041 176 S CA 2.119 60.383 58.200 0.106 0.000 1.114 176 S CB -0.868 62.370 63.200 0.063 0.000 1.064 176 S HN 0.437 nan 8.310 nan 0.000 0.420 177 T N 1.199 115.845 114.554 0.153 0.000 2.755 177 T HA -0.232 4.118 4.350 0.001 0.000 0.266 177 T C 1.249 176.104 174.700 0.257 0.000 1.041 177 T CA 1.583 63.796 62.100 0.188 0.000 1.147 177 T CB -0.469 68.535 68.868 0.227 0.000 0.847 177 T HN 0.551 nan 8.240 nan 0.000 0.478 178 W N 1.833 123.190 121.300 0.096 0.000 2.379 178 W HA -0.068 4.592 4.660 0.001 0.000 0.307 178 W C 2.373 178.878 176.519 -0.023 0.000 1.200 178 W CA 1.288 58.628 57.345 -0.008 0.000 1.297 178 W CB -0.252 29.154 29.460 -0.091 0.000 1.140 178 W HN 0.220 nan 8.180 nan 0.000 0.507 179 K N 0.293 120.731 120.400 0.062 0.000 2.097 179 K HA -0.233 4.088 4.320 0.001 0.000 0.206 179 K C 2.110 178.662 176.600 -0.079 0.000 1.049 179 K CA 1.723 57.989 56.287 -0.035 0.000 0.933 179 K CB -0.204 32.316 32.500 0.035 0.000 0.717 179 K HN -0.011 nan 8.250 nan 0.000 0.442 180 Q N 0.184 119.965 119.800 -0.033 0.000 2.181 180 Q HA -0.154 4.187 4.340 0.001 0.000 0.205 180 Q C 1.934 177.881 176.000 -0.088 0.000 0.980 180 Q CA 1.525 57.305 55.803 -0.039 0.000 0.862 180 Q CB -0.314 28.424 28.738 -0.001 0.000 0.905 180 Q HN 0.479 nan 8.270 nan 0.000 0.429 181 M N -0.415 119.095 119.600 -0.150 0.000 2.476 181 M HA 0.049 4.530 4.480 0.001 0.000 0.262 181 M C 0.635 176.767 176.300 -0.279 0.000 1.079 181 M CA 0.844 56.008 55.300 -0.226 0.000 1.104 181 M CB -0.112 32.282 32.600 -0.343 0.000 1.409 181 M HN 0.341 nan 8.290 nan 0.000 0.467 182 G N 2.505 111.136 108.800 -0.281 0.000 2.370 182 G HA2 -0.179 3.781 3.960 0.001 0.000 0.295 182 G HA3 -0.179 3.781 3.960 0.001 0.000 0.295 182 G C -0.539 174.172 174.900 -0.315 0.000 1.045 182 G CA -0.214 44.743 45.100 -0.239 0.000 1.199 182 G HN 0.434 nan 8.290 nan 0.000 0.513 183 E N -0.155 119.744 120.200 -0.501 0.000 2.231 183 E HA 0.345 4.695 4.350 0.001 0.000 0.277 183 E C 1.254 177.734 176.600 -0.199 0.000 0.999 183 E CA -0.722 55.378 56.400 -0.499 0.000 0.827 183 E CB 1.122 30.160 29.700 -1.103 0.000 1.101 183 E HN 0.387 nan 8.360 nan 0.000 0.393 184 Q N 1.155 120.891 119.800 -0.107 0.000 1.975 184 Q HA -0.090 4.250 4.340 0.001 0.000 0.205 184 Q C 0.388 176.417 176.000 0.047 0.000 0.990 184 Q CA 1.438 57.228 55.803 -0.022 0.000 0.845 184 Q CB -0.032 28.696 28.738 -0.017 0.000 0.913 184 Q HN 0.192 nan 8.270 nan 0.000 0.420 185 R N 1.797 122.356 120.500 0.099 0.000 2.543 185 R HA 0.103 4.444 4.340 0.001 0.000 0.277 185 R C -0.083 176.393 176.300 0.293 0.000 1.074 185 R CA 0.020 56.209 56.100 0.148 0.000 1.076 185 R CB 0.126 30.504 30.300 0.130 0.000 0.993 185 R HN 0.355 nan 8.270 nan 0.000 0.459 186 E N 1.162 121.467 120.200 0.175 0.000 2.392 186 E HA 0.020 4.370 4.350 0.001 0.000 0.259 186 E C -0.467 176.062 176.600 -0.119 0.000 1.108 186 E CA -0.647 55.852 56.400 0.165 0.000 0.916 186 E CB 0.654 30.388 29.700 0.057 0.000 0.989 186 E HN 0.164 nan 8.360 nan 0.000 0.432 187 L N 4.280 125.218 121.223 -0.475 0.000 2.418 187 L HA 0.029 4.370 4.340 0.001 0.000 0.274 187 L C -0.289 176.291 176.870 -0.483 0.000 1.135 187 L CA 0.495 54.765 54.840 -0.951 0.000 0.870 187 L CB 0.606 42.043 42.059 -1.037 0.000 1.154 187 L HN 0.503 nan 8.230 nan 0.000 0.462 188 Q N 3.993 123.489 119.800 -0.507 0.000 2.317 188 Q HA 0.342 4.683 4.340 0.001 0.000 0.229 188 Q C -0.546 175.301 176.000 -0.255 0.000 0.984 188 Q CA -0.159 55.412 55.803 -0.387 0.000 0.911 188 Q CB 1.350 29.626 28.738 -0.770 0.000 1.217 188 Q HN 0.656 nan 8.270 nan 0.000 0.501 189 E N -1.264 118.887 120.200 -0.082 0.000 2.343 189 E HA 0.632 4.983 4.350 0.001 0.000 0.278 189 E C -1.127 175.536 176.600 0.105 0.000 0.910 189 E CA -0.428 55.966 56.400 -0.009 0.000 0.757 189 E CB 1.660 31.355 29.700 -0.008 0.000 1.218 189 E HN 0.722 nan 8.360 nan 0.000 0.435 190 G N 1.010 109.857 108.800 0.079 0.000 2.335 190 G HA2 0.220 4.181 3.960 0.001 0.000 0.291 190 G HA3 0.220 4.181 3.960 0.001 0.000 0.291 190 G C -1.279 173.649 174.900 0.047 0.000 1.261 190 G CA -0.581 44.581 45.100 0.102 0.000 0.871 190 G HN 0.383 nan 8.290 nan 0.000 0.491 191 T N 0.631 115.221 114.554 0.061 0.000 2.767 191 T HA 0.504 4.855 4.350 0.001 0.000 0.284 191 T C -1.232 173.534 174.700 0.109 0.000 0.973 191 T CA 0.040 62.172 62.100 0.053 0.000 0.996 191 T CB 1.046 69.936 68.868 0.037 0.000 0.927 191 T HN 0.499 nan 8.240 nan 0.000 0.456 192 Y N 4.158 124.452 120.300 -0.010 0.000 2.341 192 Y HA 0.578 5.129 4.550 0.001 0.000 0.340 192 Y C -0.341 175.588 175.900 0.049 0.000 0.997 192 Y CA -0.732 57.379 58.100 0.019 0.000 1.149 192 Y CB 0.788 39.245 38.460 -0.006 0.000 1.171 192 Y HN 0.416 nan 8.280 nan 0.000 0.494 193 V N 9.103 128.804 119.914 -0.355 0.000 2.394 193 V HA 0.353 4.473 4.120 0.001 0.000 0.282 193 V C -0.427 175.369 176.094 -0.497 0.000 1.031 193 V CA -0.775 61.364 62.300 -0.269 0.000 0.881 193 V CB 1.165 32.895 31.823 -0.154 0.000 0.982 193 V HN 0.960 nan 8.190 nan 0.000 0.451 194 M N 8.262 127.736 119.600 -0.210 0.000 2.188 194 M HA 0.611 5.092 4.480 0.001 0.000 0.357 194 M C -0.886 175.363 176.300 -0.084 0.000 1.204 194 M CA -0.395 54.843 55.300 -0.105 0.000 1.095 194 M CB 1.269 33.901 32.600 0.054 0.000 1.604 194 M HN 0.683 nan 8.290 nan 0.000 0.464 195 V N 2.465 122.348 119.914 -0.053 0.000 2.960 195 V HA 0.806 4.926 4.120 0.001 0.000 0.315 195 V C 0.421 176.532 176.094 0.029 0.000 1.087 195 V CA -0.240 62.048 62.300 -0.019 0.000 0.982 195 V CB 1.042 32.850 31.823 -0.024 0.000 1.039 195 V HN 0.975 nan 8.190 nan 0.000 0.437 196 A N 1.606 124.448 122.820 0.038 0.000 1.970 196 A HA 0.529 4.849 4.320 0.001 0.000 0.216 196 A C 1.807 179.463 177.584 0.121 0.000 1.170 196 A CA 1.485 53.572 52.037 0.084 0.000 0.645 196 A CB -1.136 17.901 19.000 0.062 0.000 0.816 196 A HN 2.810 nan 8.150 nan 0.000 0.447 197 G N -0.487 108.325 108.800 0.020 0.000 2.569 197 G HA2 -0.241 3.719 3.960 0.001 0.000 0.259 197 G HA3 -0.241 3.719 3.960 0.001 0.000 0.259 197 G C -1.036 173.817 174.900 -0.078 0.000 1.263 197 G CA 0.175 45.219 45.100 -0.093 0.000 0.928 197 G HN 0.439 nan 8.290 nan 0.000 0.572 198 P HA 0.177 nan 4.420 nan 0.000 0.251 198 P C 1.014 177.975 177.300 -0.565 0.000 1.223 198 P CA 1.101 63.850 63.100 -0.586 0.000 0.796 198 P CB -0.074 31.181 31.700 -0.743 0.000 1.068 199 S N -0.217 115.275 115.700 -0.347 0.000 2.593 199 S HA 0.310 4.780 4.470 0.001 0.000 0.269 199 S C 0.030 174.457 174.600 -0.289 0.000 1.334 199 S CA -0.525 57.495 58.200 -0.300 0.000 1.015 199 S CB 0.021 63.143 63.200 -0.130 0.000 0.912 199 S HN -0.146 nan 8.310 nan 0.000 0.541 200 F N 0.933 120.839 119.950 -0.074 0.000 2.378 200 F HA 0.430 4.958 4.527 0.001 0.000 0.319 200 F C 1.078 176.854 175.800 -0.040 0.000 1.155 200 F CA -0.799 57.167 58.000 -0.056 0.000 1.157 200 F CB 0.305 39.278 39.000 -0.044 0.000 1.252 200 F HN 0.541 nan 8.300 nan 0.000 0.550 201 E N -0.310 120.014 120.200 0.206 0.000 2.392 201 E HA 0.256 4.607 4.350 0.001 0.000 0.259 201 E C 0.145 176.784 176.600 0.065 0.000 1.108 201 E CA -0.325 56.129 56.400 0.089 0.000 0.916 201 E CB 0.277 30.009 29.700 0.053 0.000 0.989 201 E HN 0.588 nan 8.360 nan 0.000 0.432 202 T N -2.187 112.393 114.554 0.043 0.000 2.810 202 T HA 0.183 4.534 4.350 0.001 0.000 0.277 202 T C 1.215 175.913 174.700 -0.004 0.000 0.973 202 T CA -0.761 61.362 62.100 0.038 0.000 0.949 202 T CB 0.580 69.484 68.868 0.061 0.000 1.075 202 T HN 0.111 nan 8.240 nan 0.000 0.537 203 V N 1.185 121.076 119.914 -0.038 0.000 2.307 203 V HA -0.076 4.044 4.120 0.001 0.000 0.245 203 V C 3.140 179.176 176.094 -0.097 0.000 1.045 203 V CA 2.252 64.452 62.300 -0.168 0.000 1.024 203 V CB -1.620 29.884 31.823 -0.530 0.000 0.651 203 V HN 1.061 nan 8.190 nan 0.000 0.449 204 A N -0.565 122.263 122.820 0.013 0.000 1.972 204 A HA -0.248 4.073 4.320 0.001 0.000 0.219 204 A C 2.159 179.755 177.584 0.020 0.000 1.169 204 A CA 1.936 54.003 52.037 0.050 0.000 0.635 204 A CB -0.431 18.635 19.000 0.111 0.000 0.810 204 A HN 0.637 nan 8.150 nan 0.000 0.446 205 E N -1.121 119.089 120.200 0.016 0.000 2.072 205 E HA -0.160 4.190 4.350 0.001 0.000 0.190 205 E C 2.093 178.688 176.600 -0.008 0.000 0.982 205 E CA 1.011 57.417 56.400 0.011 0.000 0.803 205 E CB -0.372 29.339 29.700 0.018 0.000 0.755 205 E HN 0.705 nan 8.360 nan 0.000 0.453 206 C N 1.243 120.528 119.300 -0.024 0.000 2.398 206 C HA -0.161 4.299 4.460 0.001 0.000 0.276 206 C C 2.580 177.542 174.990 -0.047 0.000 1.222 206 C CA 1.098 60.091 59.018 -0.042 0.000 1.746 206 C CB -0.766 26.935 27.740 -0.065 0.000 2.039 206 C HN 0.341 nan 8.230 nan 0.000 0.470 207 R N 0.019 120.491 120.500 -0.047 0.000 2.073 207 R HA -0.097 4.243 4.340 0.001 0.000 0.234 207 R C 2.188 178.475 176.300 -0.022 0.000 1.134 207 R CA 1.801 57.877 56.100 -0.040 0.000 0.952 207 R CB -0.642 29.637 30.300 -0.034 0.000 0.850 207 R HN 0.507 nan 8.270 nan 0.000 0.433 208 V N 1.855 121.764 119.914 -0.008 0.000 2.250 208 V HA -0.299 3.822 4.120 0.001 0.000 0.250 208 V C 2.339 178.432 176.094 -0.002 0.000 1.060 208 V CA 1.961 64.263 62.300 0.002 0.000 1.030 208 V CB -0.478 31.352 31.823 0.013 0.000 0.643 208 V HN 0.308 nan 8.190 nan 0.000 0.445 209 L N -0.928 120.287 121.223 -0.013 0.000 2.093 209 L HA -0.216 4.124 4.340 0.001 0.000 0.208 209 L C 2.665 179.515 176.870 -0.033 0.000 1.085 209 L CA 1.506 56.333 54.840 -0.022 0.000 0.755 209 L CB -0.669 41.368 42.059 -0.037 0.000 0.904 209 L HN 0.389 nan 8.230 nan 0.000 0.435 210 Q N 0.326 120.099 119.800 -0.044 0.000 2.061 210 Q HA -0.228 4.113 4.340 0.001 0.000 0.204 210 Q C 2.093 178.069 176.000 -0.040 0.000 0.984 210 Q CA 1.555 57.324 55.803 -0.057 0.000 0.846 210 Q CB -0.097 28.602 28.738 -0.065 0.000 0.902 210 Q HN 0.432 nan 8.270 nan 0.000 0.421 211 K N 0.425 120.810 120.400 -0.024 0.000 2.442 211 K HA -0.042 4.279 4.320 0.001 0.000 0.198 211 K C 1.748 178.348 176.600 0.001 0.000 1.042 211 K CA 0.513 56.792 56.287 -0.012 0.000 0.958 211 K CB 0.071 32.568 32.500 -0.006 0.000 0.766 211 K HN 0.250 nan 8.250 nan 0.000 0.474 212 L N -0.285 120.943 121.223 0.007 0.000 2.478 212 L HA 0.018 4.359 4.340 0.001 0.000 0.223 212 L C 1.136 178.020 176.870 0.023 0.000 1.140 212 L CA 0.596 55.453 54.840 0.029 0.000 0.842 212 L CB -0.158 41.928 42.059 0.045 0.000 0.953 212 L HN 0.424 nan 8.230 nan 0.000 0.452 213 G N -0.032 108.768 108.800 -0.001 0.000 2.134 213 G HA2 -0.190 3.771 3.960 0.001 0.000 0.209 213 G HA3 -0.190 3.771 3.960 0.001 0.000 0.209 213 G C 0.243 175.134 174.900 -0.015 0.000 0.993 213 G CA -0.076 45.019 45.100 -0.007 0.000 0.669 213 G HN 0.457 nan 8.290 nan 0.000 0.519 214 A N -0.311 122.492 122.820 -0.027 0.000 2.316 214 A HA 0.687 5.007 4.320 0.001 0.000 0.284 214 A C 0.917 178.456 177.584 -0.076 0.000 1.115 214 A CA 0.433 52.447 52.037 -0.038 0.000 0.812 214 A CB 0.594 19.563 19.000 -0.053 0.000 1.064 214 A HN 0.137 nan 8.150 nan 0.000 0.489 215 D N 0.137 120.501 120.400 -0.061 0.000 2.431 215 D HA 0.322 4.962 4.640 0.001 0.000 0.227 215 D C 0.495 176.767 176.300 -0.046 0.000 1.030 215 D CA 1.292 55.209 54.000 -0.137 0.000 0.897 215 D CB 0.595 41.370 40.800 -0.041 0.000 1.058 215 D HN 0.659 nan 8.370 nan 0.000 0.500 216 A N 0.713 123.564 122.820 0.052 0.000 2.475 216 A HA 0.584 4.905 4.320 0.001 0.000 0.301 216 A C -1.297 176.206 177.584 -0.135 0.000 1.059 216 A CA -0.600 51.480 52.037 0.073 0.000 0.710 216 A CB 2.506 21.652 19.000 0.242 0.000 1.288 216 A HN -0.062 nan 8.150 nan 0.000 0.408 217 V N 1.573 121.397 119.914 -0.150 0.000 2.487 217 V HA 0.883 5.004 4.120 0.001 0.000 0.298 217 V C 0.197 176.156 176.094 -0.225 0.000 1.028 217 V CA 0.753 62.880 62.300 -0.287 0.000 0.860 217 V CB 1.352 33.097 31.823 -0.130 0.000 0.991 217 V HN 1.689 nan 8.190 nan 0.000 0.427 218 G N 4.640 113.197 108.800 -0.405 0.000 2.975 218 G HA2 0.538 4.498 3.960 0.001 0.000 0.291 218 G HA3 0.538 4.498 3.960 0.001 0.000 0.291 218 G C -0.549 174.406 174.900 0.091 0.000 1.334 218 G CA -0.662 44.459 45.100 0.035 0.000 0.843 218 G HN 0.653 nan 8.290 nan 0.000 0.548 219 M N 1.104 120.850 119.600 0.244 0.000 2.596 219 M HA 0.313 4.794 4.480 0.001 0.000 0.364 219 M C 0.395 176.887 176.300 0.320 0.000 1.158 219 M CA -0.243 55.210 55.300 0.255 0.000 0.940 219 M CB 0.813 33.592 32.600 0.299 0.000 1.388 219 M HN 0.575 nan 8.290 nan 0.000 0.522 220 S N -2.512 113.380 115.700 0.320 0.000 2.929 220 S HA 0.677 5.148 4.470 0.001 0.000 0.311 220 S C 0.494 175.145 174.600 0.084 0.000 1.213 220 S CA 0.283 58.589 58.200 0.176 0.000 0.908 220 S CB 1.901 65.189 63.200 0.148 0.000 1.287 220 S HN 0.218 nan 8.310 nan 0.000 0.594 221 T N -0.109 114.409 114.554 -0.059 0.000 12.788 221 T HA -0.262 4.088 4.350 0.001 0.000 0.415 221 T C 1.345 175.973 174.700 -0.121 0.000 1.469 221 T CA 1.503 63.516 62.100 -0.145 0.000 2.411 221 T CB -2.196 66.471 68.868 -0.335 0.000 2.796 221 T HN 0.989 nan 8.240 nan 0.000 0.707 222 V N 2.989 122.844 119.914 -0.098 0.000 2.278 222 V HA -0.189 3.931 4.120 0.001 0.000 0.251 222 V C -0.255 175.732 176.094 -0.177 0.000 1.062 222 V CA 2.932 65.104 62.300 -0.213 0.000 1.038 222 V CB -1.515 30.117 31.823 -0.318 0.000 0.646 222 V HN 0.448 nan 8.190 nan 0.000 0.447 223 P HA -0.115 nan 4.420 nan 0.000 0.216 223 P C 1.527 178.767 177.300 -0.101 0.000 1.153 223 P CA 1.267 64.305 63.100 -0.103 0.000 0.848 223 P CB -0.001 31.648 31.700 -0.086 0.000 0.787 224 E N -0.612 119.525 120.200 -0.106 0.000 2.085 224 E HA -0.135 4.216 4.350 0.001 0.000 0.194 224 E C 2.014 178.560 176.600 -0.090 0.000 0.994 224 E CA 1.088 57.426 56.400 -0.103 0.000 0.801 224 E CB -1.225 28.415 29.700 -0.100 0.000 0.743 224 E HN -0.007 nan 8.360 nan 0.000 0.453 225 V N 1.001 120.862 119.914 -0.087 0.000 2.287 225 V HA -0.276 3.845 4.120 0.001 0.000 0.248 225 V C 2.179 178.233 176.094 -0.066 0.000 1.053 225 V CA 1.733 63.977 62.300 -0.093 0.000 1.027 225 V CB -0.462 31.313 31.823 -0.081 0.000 0.646 225 V HN 0.282 nan 8.190 nan 0.000 0.447 226 I N -0.411 120.134 120.570 -0.042 0.000 2.208 226 I HA -0.216 3.955 4.170 0.001 0.000 0.245 226 I C 2.322 178.420 176.117 -0.031 0.000 1.097 226 I CA 1.300 62.590 61.300 -0.015 0.000 1.363 226 I CB -0.371 37.614 38.000 -0.024 0.000 1.051 226 I HN 0.158 nan 8.210 nan 0.000 0.413 227 V N 0.756 120.627 119.914 -0.071 0.000 2.453 227 V HA -0.199 3.921 4.120 0.001 0.000 0.247 227 V C 2.654 178.708 176.094 -0.068 0.000 1.048 227 V CA 1.643 63.889 62.300 -0.090 0.000 1.049 227 V CB -0.802 30.929 31.823 -0.153 0.000 0.672 227 V HN 0.458 nan 8.190 nan 0.000 0.457 228 A N 0.376 123.152 122.820 -0.073 0.000 1.851 228 A HA -0.228 4.093 4.320 0.001 0.000 0.216 228 A C 2.339 179.890 177.584 -0.055 0.000 1.195 228 A CA 1.727 53.726 52.037 -0.063 0.000 0.622 228 A CB -0.532 18.436 19.000 -0.054 0.000 0.831 228 A HN 0.384 nan 8.150 nan 0.000 0.444 229 R N -0.675 119.798 120.500 -0.045 0.000 2.105 229 R HA -0.161 4.180 4.340 0.001 0.000 0.239 229 R C 2.136 178.433 176.300 -0.004 0.000 1.135 229 R CA 1.630 57.710 56.100 -0.033 0.000 0.967 229 R CB -1.317 28.963 30.300 -0.033 0.000 0.861 229 R HN 0.877 nan 8.270 nan 0.000 0.442 230 H N 0.411 119.430 119.070 -0.084 0.000 2.421 230 H HA -0.102 4.454 4.556 0.001 0.000 0.298 230 H C 1.450 176.717 175.328 -0.103 0.000 1.087 230 H CA 1.826 57.827 56.048 -0.079 0.000 1.330 230 H CB 0.271 29.981 29.762 -0.087 0.000 1.388 230 H HN 0.355 nan 8.280 nan 0.000 0.526 231 C N -1.276 117.903 119.300 -0.201 0.000 2.791 231 C HA 0.589 5.049 4.460 0.001 0.000 0.270 231 C C 1.706 176.512 174.990 -0.307 0.000 1.257 231 C CA 0.296 59.089 59.018 -0.375 0.000 1.699 231 C CB -0.196 27.230 27.740 -0.523 0.000 1.904 231 C HN 0.726 nan 8.230 nan 0.000 0.603 232 G N 0.434 109.141 108.800 -0.156 0.000 2.184 232 G HA2 -0.128 3.833 3.960 0.001 0.000 0.206 232 G HA3 -0.128 3.833 3.960 0.001 0.000 0.206 232 G C -0.366 174.521 174.900 -0.022 0.000 0.995 232 G CA -0.055 45.002 45.100 -0.071 0.000 0.651 232 G HN 0.405 nan 8.290 nan 0.000 0.511 233 L N 1.063 122.272 121.223 -0.023 0.000 2.439 233 L HA 0.508 4.849 4.340 0.001 0.000 0.269 233 L C 1.249 178.120 176.870 0.000 0.000 1.179 233 L CA -0.167 54.680 54.840 0.010 0.000 0.828 233 L CB 0.612 42.684 42.059 0.021 0.000 1.106 233 L HN 0.413 nan 8.230 nan 0.000 0.467 234 R N 1.519 122.030 120.500 0.018 0.000 2.410 234 R HA 0.629 4.969 4.340 0.001 0.000 0.288 234 R C -1.508 174.811 176.300 0.032 0.000 1.051 234 R CA -0.438 55.676 56.100 0.023 0.000 1.021 234 R CB 0.901 31.223 30.300 0.037 0.000 1.032 234 R HN 0.428 nan 8.270 nan 0.000 0.481 235 V N 5.425 125.357 119.914 0.031 0.000 2.709 235 V HA 0.504 4.624 4.120 0.001 0.000 0.308 235 V C -1.104 175.099 176.094 0.181 0.000 1.062 235 V CA -0.712 61.611 62.300 0.039 0.000 0.901 235 V CB 1.536 33.279 31.823 -0.133 0.000 1.003 235 V HN 0.749 nan 8.190 nan 0.000 0.425 236 F N 2.927 122.924 119.950 0.078 0.000 2.578 236 F HA 0.949 5.476 4.527 0.001 0.000 0.311 236 F C 0.032 175.939 175.800 0.179 0.000 1.094 236 F CA -0.127 57.970 58.000 0.161 0.000 0.923 236 F CB 2.247 41.313 39.000 0.111 0.000 1.230 236 F HN 0.710 nan 8.300 nan 0.000 0.450 237 G N 3.372 111.725 108.800 -0.746 0.000 2.660 237 G HA2 0.657 4.617 3.960 0.001 0.000 0.290 237 G HA3 0.657 4.617 3.960 0.001 0.000 0.290 237 G C -2.198 172.334 174.900 -0.615 0.000 1.432 237 G CA -0.597 44.101 45.100 -0.670 0.000 0.807 237 G HN 1.053 nan 8.290 nan 0.000 0.485 238 F N -1.365 118.311 119.950 -0.457 0.000 2.686 238 F HA 0.863 5.391 4.527 0.001 0.000 0.311 238 F C -0.566 175.142 175.800 -0.155 0.000 1.128 238 F CA -1.373 56.459 58.000 -0.279 0.000 0.946 238 F CB 1.525 40.438 39.000 -0.146 0.000 1.336 238 F HN 0.452 nan 8.300 nan 0.000 0.457 239 S N 1.813 117.591 115.700 0.130 0.000 2.482 239 S HA 0.629 5.099 4.470 0.001 0.000 0.303 239 S C -1.298 173.418 174.600 0.192 0.000 1.091 239 S CA -0.608 57.654 58.200 0.102 0.000 1.057 239 S CB 1.719 65.009 63.200 0.149 0.000 1.031 239 S HN 0.822 nan 8.310 nan 0.000 0.485 240 L N 4.314 125.643 121.223 0.177 0.000 2.281 240 L HA 0.452 4.793 4.340 0.001 0.000 0.285 240 L C -0.789 176.138 176.870 0.095 0.000 1.074 240 L CA -0.263 54.660 54.840 0.137 0.000 0.817 240 L CB 0.089 42.242 42.059 0.158 0.000 1.168 240 L HN 0.488 nan 8.230 nan 0.000 0.434 241 I N 5.592 126.191 120.570 0.047 0.000 2.406 241 I HA 0.082 4.252 4.170 0.001 0.000 0.293 241 I C 1.440 177.595 176.117 0.062 0.000 1.101 241 I CA 0.252 61.594 61.300 0.070 0.000 1.334 241 I CB 0.042 38.078 38.000 0.060 0.000 1.421 241 I HN 0.826 nan 8.210 nan 0.000 0.513 242 T N 2.156 116.753 114.554 0.073 0.000 3.044 242 T HA 0.127 4.478 4.350 0.001 0.000 0.250 242 T C 0.564 175.281 174.700 0.029 0.000 1.081 242 T CA -0.144 61.989 62.100 0.056 0.000 1.040 242 T CB 0.084 68.996 68.868 0.074 0.000 0.962 242 T HN 0.659 nan 8.240 nan 0.000 0.506 243 N N -0.081 118.634 118.700 0.025 0.000 2.961 243 N HA 0.238 4.978 4.740 0.001 0.000 0.245 243 N C -2.122 173.388 175.510 0.001 0.000 1.404 243 N CA -0.849 52.194 53.050 -0.013 0.000 0.880 243 N CB 1.568 40.010 38.487 -0.075 0.000 1.461 243 N HN 0.050 nan 8.380 nan 0.000 0.510 244 K N 1.026 121.415 120.400 -0.018 0.000 2.293 244 K HA 0.317 4.638 4.320 0.001 0.000 0.267 244 K C 0.136 176.705 176.600 -0.052 0.000 1.010 244 K CA -0.874 55.406 56.287 -0.013 0.000 0.875 244 K CB 1.878 34.374 32.500 -0.007 0.000 1.106 244 K HN 0.493 nan 8.250 nan 0.000 0.450 245 V N 1.887 121.768 119.914 -0.054 0.000 2.673 245 V HA 0.082 4.202 4.120 0.001 0.000 0.303 245 V C 0.468 176.510 176.094 -0.086 0.000 1.046 245 V CA -0.602 61.652 62.300 -0.078 0.000 1.126 245 V CB -0.036 31.751 31.823 -0.059 0.000 0.934 245 V HN 0.484 nan 8.190 nan 0.000 0.487 246 I N 6.755 127.265 120.570 -0.100 0.000 2.742 246 I HA 0.034 4.205 4.170 0.001 0.000 0.287 246 I C 0.970 177.009 176.117 -0.130 0.000 1.186 246 I CA 0.625 61.861 61.300 -0.106 0.000 1.417 246 I CB 0.327 38.266 38.000 -0.103 0.000 1.377 246 I HN 0.986 nan 8.210 nan 0.000 0.556 247 M N 3.397 122.914 119.600 -0.139 0.000 2.412 247 M HA 0.380 4.860 4.480 0.001 0.000 0.315 247 M C -1.026 175.137 176.300 -0.229 0.000 1.092 247 M CA -0.457 54.743 55.300 -0.167 0.000 0.974 247 M CB 0.117 32.646 32.600 -0.119 0.000 1.437 247 M HN 0.494 nan 8.290 nan 0.000 0.524 248 D N -1.550 118.696 120.400 -0.258 0.000 2.661 248 D HA 0.265 4.905 4.640 0.001 0.000 0.228 248 D C -0.377 175.748 176.300 -0.293 0.000 1.210 248 D CA -0.763 53.062 54.000 -0.291 0.000 0.826 248 D CB 0.580 41.310 40.800 -0.117 0.000 1.542 248 D HN 0.048 nan 8.370 nan 0.000 0.447 249 Y N 0.012 120.306 120.300 -0.009 0.000 2.457 249 Y HA 0.059 4.609 4.550 0.001 0.000 0.292 249 Y C 1.695 177.590 175.900 -0.008 0.000 1.125 249 Y CA 0.667 58.762 58.100 -0.008 0.000 1.254 249 Y CB -0.225 38.232 38.460 -0.006 0.000 1.012 249 Y HN 0.458 nan 8.280 nan 0.000 0.555 250 E N -0.002 120.259 120.200 0.102 0.000 2.106 250 E HA -0.103 4.247 4.350 0.001 0.000 0.192 250 E C 1.146 177.764 176.600 0.030 0.000 0.984 250 E CA 0.734 57.169 56.400 0.059 0.000 0.806 250 E CB -0.214 29.508 29.700 0.037 0.000 0.750 250 E HN 0.085 nan 8.360 nan 0.000 0.458 251 S N -0.046 115.657 115.700 0.005 0.000 2.561 251 S HA -0.063 4.408 4.470 0.001 0.000 0.294 251 S C 0.519 175.120 174.600 0.001 0.000 1.294 251 S CA -0.179 58.016 58.200 -0.009 0.000 1.055 251 S CB 0.334 63.513 63.200 -0.035 0.000 0.819 251 S HN 0.206 nan 8.310 nan 0.000 0.503 252 L N 3.757 124.979 121.223 -0.003 0.000 2.728 252 L HA 0.435 4.776 4.340 0.001 0.000 0.238 252 L C 0.492 177.357 176.870 -0.008 0.000 1.143 252 L CA 0.273 55.114 54.840 0.001 0.000 0.937 252 L CB 0.047 42.109 42.059 0.004 0.000 1.225 252 L HN 0.691 nan 8.230 nan 0.000 0.507 253 E N 0.133 120.321 120.200 -0.020 0.000 2.283 253 E HA 0.401 4.752 4.350 0.001 0.000 0.267 253 E C -0.573 176.000 176.600 -0.045 0.000 1.045 253 E CA -0.493 55.888 56.400 -0.032 0.000 0.884 253 E CB 1.248 30.925 29.700 -0.039 0.000 1.106 253 E HN 0.039 nan 8.360 nan 0.000 0.408 254 K N 0.388 120.753 120.400 -0.058 0.000 2.469 254 K HA 0.520 4.841 4.320 0.001 0.000 0.254 254 K C -1.117 175.393 176.600 -0.151 0.000 0.939 254 K CA -0.829 55.411 56.287 -0.079 0.000 0.812 254 K CB 2.126 34.604 32.500 -0.037 0.000 1.301 254 K HN 0.544 nan 8.250 nan 0.000 0.433 255 A N 2.643 125.299 122.820 -0.275 0.000 2.445 255 A HA 0.241 4.561 4.320 0.001 0.000 0.242 255 A C -0.289 177.015 177.584 -0.466 0.000 1.075 255 A CA -0.002 51.695 52.037 -0.567 0.000 0.777 255 A CB -0.096 18.206 19.000 -1.162 0.000 1.013 255 A HN 0.912 nan 8.150 nan 0.000 0.493 256 N N 0.283 118.774 118.700 -0.347 0.000 2.598 256 N HA 0.091 4.831 4.740 0.001 0.000 0.263 256 N C -0.068 175.541 175.510 0.166 0.000 1.254 256 N CA -0.563 52.498 53.050 0.019 0.000 0.863 256 N CB 0.785 39.291 38.487 0.032 0.000 1.586 256 N HN 0.584 nan 8.380 nan 0.000 0.491 257 H N 0.609 119.796 119.070 0.196 0.000 2.423 257 H HA -0.015 4.542 4.556 0.001 0.000 0.297 257 H C 1.636 177.017 175.328 0.088 0.000 1.075 257 H CA 2.179 58.328 56.048 0.168 0.000 1.342 257 H CB 0.329 30.169 29.762 0.129 0.000 1.395 257 H HN 0.796 nan 8.280 nan 0.000 0.530 258 E N -0.038 120.176 120.200 0.024 0.000 2.051 258 E HA -0.190 4.160 4.350 0.001 0.000 0.192 258 E C 2.136 178.704 176.600 -0.053 0.000 0.991 258 E CA 1.071 57.435 56.400 -0.061 0.000 0.799 258 E CB -0.017 29.678 29.700 -0.010 0.000 0.748 258 E HN 0.472 nan 8.360 nan 0.000 0.449 259 E N 0.506 120.695 120.200 -0.019 0.000 2.153 259 E HA -0.143 4.207 4.350 0.001 0.000 0.194 259 E C 2.109 178.702 176.600 -0.011 0.000 0.988 259 E CA 0.916 57.303 56.400 -0.021 0.000 0.811 259 E CB 0.077 29.758 29.700 -0.033 0.000 0.746 259 E HN 0.198 nan 8.360 nan 0.000 0.466 260 V N 1.222 121.145 119.914 0.014 0.000 2.307 260 V HA -0.238 3.883 4.120 0.001 0.000 0.245 260 V C 2.660 178.766 176.094 0.019 0.000 1.045 260 V CA 1.367 63.702 62.300 0.058 0.000 1.024 260 V CB -0.481 31.457 31.823 0.191 0.000 0.651 260 V HN 0.236 nan 8.190 nan 0.000 0.449 261 L N 0.029 121.206 121.223 -0.076 0.000 2.141 261 L HA -0.119 4.221 4.340 0.001 0.000 0.209 261 L C 2.686 179.533 176.870 -0.039 0.000 1.094 261 L CA 1.291 56.074 54.840 -0.094 0.000 0.763 261 L CB -0.767 41.157 42.059 -0.225 0.000 0.908 261 L HN 0.354 nan 8.230 nan 0.000 0.437 262 A N 0.310 123.109 122.820 -0.034 0.000 1.845 262 A HA -0.183 4.138 4.320 0.001 0.000 0.215 262 A C 2.576 180.163 177.584 0.006 0.000 1.195 262 A CA 1.741 53.770 52.037 -0.013 0.000 0.616 262 A CB -0.890 18.102 19.000 -0.013 0.000 0.832 262 A HN 0.362 nan 8.150 nan 0.000 0.443 263 A N -0.506 122.321 122.820 0.013 0.000 1.948 263 A HA 0.022 4.343 4.320 0.001 0.000 0.220 263 A C 2.411 180.020 177.584 0.042 0.000 1.177 263 A CA 2.201 54.254 52.037 0.028 0.000 0.636 263 A CB -1.492 17.527 19.000 0.032 0.000 0.815 263 A HN 0.813 nan 8.150 nan 0.000 0.449 264 G N -0.345 108.481 108.800 0.043 0.000 2.459 264 G HA2 -0.250 3.711 3.960 0.001 0.000 0.217 264 G HA3 -0.250 3.711 3.960 0.001 0.000 0.217 264 G C 1.666 176.597 174.900 0.051 0.000 1.183 264 G CA 1.123 46.257 45.100 0.057 0.000 0.776 264 G HN 0.406 nan 8.290 nan 0.000 0.552 265 K N 0.133 120.553 120.400 0.033 0.000 2.032 265 K HA -0.082 4.238 4.320 0.001 0.000 0.209 265 K C 2.726 179.346 176.600 0.034 0.000 1.048 265 K CA 1.092 57.397 56.287 0.030 0.000 0.927 265 K CB -0.429 32.081 32.500 0.017 0.000 0.712 265 K HN 0.280 nan 8.250 nan 0.000 0.441 266 Q N -0.079 119.740 119.800 0.032 0.000 2.061 266 Q HA -0.081 4.260 4.340 0.001 0.000 0.204 266 Q C 1.862 177.888 176.000 0.044 0.000 0.984 266 Q CA 1.626 57.448 55.803 0.032 0.000 0.846 266 Q CB -0.345 28.410 28.738 0.027 0.000 0.902 266 Q HN 0.314 nan 8.270 nan 0.000 0.421 267 A N 0.322 123.177 122.820 0.058 0.000 2.259 267 A HA 0.292 4.612 4.320 0.001 0.000 0.208 267 A C 2.039 179.681 177.584 0.097 0.000 1.201 267 A CA 0.895 52.979 52.037 0.078 0.000 0.824 267 A CB -0.316 18.738 19.000 0.090 0.000 0.838 267 A HN 0.299 nan 8.150 nan 0.000 0.485 268 A N -0.028 122.840 122.820 0.081 0.000 1.849 268 A HA -0.231 4.089 4.320 0.001 0.000 0.217 268 A C 2.121 179.760 177.584 0.092 0.000 1.202 268 A CA 1.735 53.824 52.037 0.086 0.000 0.629 268 A CB -0.565 18.472 19.000 0.063 0.000 0.834 268 A HN 0.483 nan 8.150 nan 0.000 0.447 269 Q N -0.270 119.571 119.800 0.069 0.000 2.045 269 Q HA -0.236 4.104 4.340 0.001 0.000 0.206 269 Q C 2.085 178.135 176.000 0.083 0.000 0.991 269 Q CA 1.936 57.777 55.803 0.063 0.000 0.851 269 Q CB -0.659 28.103 28.738 0.039 0.000 0.911 269 Q HN 0.763 nan 8.270 nan 0.000 0.418 270 K N 0.557 121.005 120.400 0.081 0.000 2.089 270 K HA -0.161 4.160 4.320 0.001 0.000 0.210 270 K C 2.255 178.967 176.600 0.185 0.000 1.048 270 K CA 1.141 57.486 56.287 0.096 0.000 0.926 270 K CB -0.154 32.399 32.500 0.088 0.000 0.714 270 K HN 0.157 nan 8.250 nan 0.000 0.448 271 L N 0.422 121.771 121.223 0.209 0.000 2.027 271 L HA -0.172 4.168 4.340 0.001 0.000 0.206 271 L C 2.273 179.323 176.870 0.300 0.000 1.074 271 L CA 1.383 56.409 54.840 0.310 0.000 0.745 271 L CB -0.347 41.902 42.059 0.317 0.000 0.898 271 L HN 0.261 nan 8.230 nan 0.000 0.433 272 E N -0.419 119.901 120.200 0.200 0.000 2.110 272 E HA -0.286 4.065 4.350 0.001 0.000 0.193 272 E C 2.076 178.754 176.600 0.130 0.000 0.988 272 E CA 1.009 57.498 56.400 0.148 0.000 0.804 272 E CB -0.076 29.684 29.700 0.101 0.000 0.745 272 E HN 0.471 nan 8.360 nan 0.000 0.458 273 Q N 0.401 120.284 119.800 0.138 0.000 1.990 273 Q HA -0.209 4.132 4.340 0.001 0.000 0.200 273 Q C 2.116 178.218 176.000 0.170 0.000 0.980 273 Q CA 1.296 57.169 55.803 0.117 0.000 0.832 273 Q CB -0.224 28.569 28.738 0.091 0.000 0.897 273 Q HN 0.247 nan 8.270 nan 0.000 0.427 274 F N 1.032 121.019 119.950 0.061 0.000 2.063 274 F HA -0.274 4.254 4.527 0.001 0.000 0.298 274 F C 1.982 177.823 175.800 0.068 0.000 1.109 274 F CA 1.761 59.804 58.000 0.073 0.000 1.212 274 F CB -0.730 38.321 39.000 0.086 0.000 0.973 274 F HN -0.030 nan 8.300 nan 0.000 0.480 275 V N -0.933 118.939 119.914 -0.071 0.000 2.427 275 V HA -0.243 3.877 4.120 0.001 0.000 0.248 275 V C 2.652 178.694 176.094 -0.087 0.000 1.051 275 V CA 1.819 64.040 62.300 -0.132 0.000 1.048 275 V CB -0.972 30.914 31.823 0.105 0.000 0.666 275 V HN 0.495 nan 8.190 nan 0.000 0.456 276 S N -0.075 115.617 115.700 -0.013 0.000 2.356 276 S HA -0.166 4.304 4.470 0.001 0.000 0.223 276 S C 1.913 176.495 174.600 -0.030 0.000 1.032 276 S CA 1.856 60.053 58.200 -0.006 0.000 1.005 276 S CB -0.351 62.863 63.200 0.023 0.000 0.867 276 S HN 0.522 nan 8.310 nan 0.000 0.449 277 I N 1.063 121.615 120.570 -0.030 0.000 2.226 277 I HA -0.156 4.015 4.170 0.001 0.000 0.245 277 I C 2.272 178.341 176.117 -0.080 0.000 1.100 277 I CA 0.802 62.083 61.300 -0.032 0.000 1.374 277 I CB -0.377 37.625 38.000 0.005 0.000 1.057 277 I HN 0.295 nan 8.210 nan 0.000 0.413 278 L N 0.213 121.336 121.223 -0.167 0.000 2.187 278 L HA -0.211 4.130 4.340 0.001 0.000 0.213 278 L C 2.397 179.162 176.870 -0.176 0.000 1.100 278 L CA 1.695 56.390 54.840 -0.242 0.000 0.765 278 L CB -0.448 41.331 42.059 -0.465 0.000 0.904 278 L HN 0.175 nan 8.230 nan 0.000 0.437 279 M N -0.848 118.682 119.600 -0.117 0.000 2.106 279 M HA -0.218 4.262 4.480 0.001 0.000 0.259 279 M C 2.381 178.649 176.300 -0.052 0.000 1.068 279 M CA 1.883 57.141 55.300 -0.070 0.000 1.100 279 M CB -1.692 30.890 32.600 -0.029 0.000 1.351 279 M HN 0.426 nan 8.290 nan 0.000 0.404 280 A N -0.779 122.014 122.820 -0.046 0.000 2.019 280 A HA -0.097 4.224 4.320 0.001 0.000 0.219 280 A C 2.347 179.907 177.584 -0.039 0.000 1.164 280 A CA 1.950 53.969 52.037 -0.030 0.000 0.644 280 A CB -0.620 18.366 19.000 -0.024 0.000 0.805 280 A HN 0.532 nan 8.150 nan 0.000 0.449 281 S N -0.713 114.947 115.700 -0.066 0.000 2.528 281 S HA 0.227 4.697 4.470 0.001 0.000 0.219 281 S C 0.579 175.133 174.600 -0.075 0.000 0.985 281 S CA -0.223 57.933 58.200 -0.073 0.000 0.914 281 S CB -0.225 62.913 63.200 -0.103 0.000 0.776 281 S HN 0.497 nan 8.310 nan 0.000 0.526 282 I N 3.535 124.060 120.570 -0.076 0.000 2.533 282 I HA 0.142 4.313 4.170 0.001 0.000 0.284 282 I C -2.364 173.738 176.117 -0.026 0.000 1.109 282 I CA -2.296 58.971 61.300 -0.056 0.000 1.412 282 I CB 0.514 38.485 38.000 -0.048 0.000 1.396 282 I HN -0.069 nan 8.210 nan 0.000 0.543 283 P HA 0.053 nan 4.420 nan 0.000 0.267 283 P C -0.496 176.806 177.300 0.004 0.000 1.200 283 P CA -0.090 63.007 63.100 -0.004 0.000 0.772 283 P CB 0.439 32.140 31.700 0.002 0.000 0.855 284 L N 4.123 125.352 121.223 0.009 0.000 2.464 284 L HA 0.310 4.651 4.340 0.001 0.000 0.264 284 L C -1.528 175.353 176.870 0.018 0.000 1.199 284 L CA -1.519 53.331 54.840 0.018 0.000 0.818 284 L CB -0.364 41.706 42.059 0.019 0.000 1.102 284 L HN 0.355 nan 8.230 nan 0.000 0.473 285 P HA 0.181 nan 4.420 nan 0.000 0.276 285 P C -0.750 176.562 177.300 0.020 0.000 1.244 285 P CA -0.042 63.072 63.100 0.023 0.000 0.801 285 P CB 1.114 32.830 31.700 0.027 0.000 1.006 286 D N 0.000 120.411 120.400 0.019 0.000 6.856 286 D HA 0.000 4.641 4.640 0.001 0.000 0.175 286 D CA 0.000 54.010 54.000 0.016 0.000 0.868 286 D CB 0.000 40.810 40.800 0.016 0.000 0.688 286 D HN 0.000 nan 8.370 nan 0.000 0.683