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 1n63_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIPGSFDYHR PKSIADAVAL LTKLGEDARP LAGGHSLIPI MKTRLATPEH DATA SEQUENCE LVDLRDIGDL VGIREEGTDV VIGAMTTQHA LIGSDFLAAK LPIIRETSLL DATA SEQUENCE IADPQIRYMG TIGGNAANGD PGNDMPALMQ CLGAAYELTG PEGARIVAAR DATA SEQUENCE DYYQGAYFTA IEPGELLTAI RIPVPPTGHG YAYEKLKRKI GDYATAAAAV DATA SEQUENCE VLTMSGGKCV TASIGLTNVA NTPLWAEEAG KVLVGTALDK PALDKAVALA DATA SEQUENCE EAITAPASDG RGPAEYRTKM AGVMLRRAVE RAKARA 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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 I N 3.617 124.190 120.570 0.006 0.000 2.315 2 I HA 0.450 4.620 4.170 -0.000 0.000 0.291 2 I C -2.226 173.904 176.117 0.022 0.000 1.006 2 I CA -1.993 59.313 61.300 0.011 0.000 1.265 2 I CB 0.432 38.435 38.000 0.004 0.000 1.387 2 I HN 0.109 nan 8.210 nan 0.000 0.475 3 P HA 0.231 nan 4.420 nan 0.000 0.276 3 P C 0.267 177.614 177.300 0.078 0.000 1.252 3 P CA -0.271 62.872 63.100 0.072 0.000 0.802 3 P CB 0.679 32.463 31.700 0.140 0.000 1.035 4 G N 0.474 109.326 108.800 0.087 0.000 2.606 4 G HA2 0.356 4.316 3.960 -0.000 0.000 0.252 4 G HA3 0.356 4.316 3.960 -0.000 0.000 0.252 4 G C -0.005 174.980 174.900 0.141 0.000 1.206 4 G CA -0.277 44.872 45.100 0.082 0.000 0.861 4 G HN 0.603 nan 8.290 nan 0.000 0.561 5 S N -0.725 115.004 115.700 0.048 0.000 2.585 5 S HA 0.662 5.132 4.470 -0.000 0.000 0.273 5 S C -0.364 174.272 174.600 0.060 0.000 1.339 5 S CA -0.195 57.979 58.200 -0.045 0.000 1.028 5 S CB 0.511 63.656 63.200 -0.091 0.000 0.906 5 S HN 1.189 nan 8.310 nan 0.000 0.528 6 F N -1.709 118.207 119.950 -0.056 0.000 2.713 6 F HA 0.706 5.233 4.527 -0.000 0.000 0.311 6 F C -1.448 174.303 175.800 -0.081 0.000 1.141 6 F CA -1.399 56.551 58.000 -0.083 0.000 0.939 6 F CB 0.469 39.449 39.000 -0.033 0.000 1.325 6 F HN 0.334 nan 8.300 nan 0.000 0.453 7 D N 0.796 121.220 120.400 0.039 0.000 2.175 7 D HA 0.262 4.902 4.640 -0.000 0.000 0.248 7 D C -1.664 174.800 176.300 0.272 0.000 1.047 7 D CA 0.135 54.151 54.000 0.028 0.000 0.883 7 D CB 1.463 42.254 40.800 -0.016 0.000 1.180 7 D HN 0.637 nan 8.370 nan 0.000 0.438 8 Y N 2.615 122.883 120.300 -0.052 0.000 2.341 8 Y HA 0.307 4.857 4.550 -0.000 0.000 0.338 8 Y C -0.713 175.056 175.900 -0.217 0.000 0.965 8 Y CA -0.469 57.663 58.100 0.054 0.000 1.108 8 Y CB 0.800 39.336 38.460 0.127 0.000 1.180 8 Y HN 0.374 nan 8.280 nan 0.000 0.458 9 H N 5.826 124.692 119.070 -0.340 0.000 2.622 9 H HA 0.533 5.089 4.556 -0.000 0.000 0.363 9 H C -0.606 174.440 175.328 -0.471 0.000 1.151 9 H CA -1.109 54.769 56.048 -0.283 0.000 1.184 9 H CB 2.084 31.781 29.762 -0.109 0.000 1.643 9 H HN 0.560 nan 8.280 nan 0.000 0.531 10 R N 2.633 123.038 120.500 -0.158 0.000 2.564 10 R HA 0.233 4.573 4.340 -0.000 0.000 0.282 10 R C -2.608 173.672 176.300 -0.033 0.000 1.573 10 R CA -1.640 54.387 56.100 -0.123 0.000 1.588 10 R CB 1.182 31.444 30.300 -0.063 0.000 1.154 10 R HN 0.468 nan 8.270 nan 0.000 0.606 11 P HA 0.047 nan 4.420 nan 0.000 0.269 11 P C 0.086 177.379 177.300 -0.011 0.000 1.215 11 P CA -0.144 62.946 63.100 -0.016 0.000 0.780 11 P CB 1.283 32.965 31.700 -0.029 0.000 0.898 12 K N -0.156 120.240 120.400 -0.006 0.000 2.361 12 K HA 0.118 4.438 4.320 -0.000 0.000 0.194 12 K C 0.799 177.397 176.600 -0.004 0.000 1.032 12 K CA 0.392 56.678 56.287 -0.002 0.000 1.048 12 K CB 0.335 32.837 32.500 0.002 0.000 0.842 12 K HN 0.639 nan 8.250 nan 0.000 0.526 13 S N -1.280 114.415 115.700 -0.008 0.000 2.607 13 S HA 0.360 4.830 4.470 -0.000 0.000 0.273 13 S C 0.839 175.431 174.600 -0.013 0.000 1.148 13 S CA -0.857 57.337 58.200 -0.009 0.000 0.833 13 S CB 0.910 64.105 63.200 -0.008 0.000 1.130 13 S HN -0.020 nan 8.310 nan 0.000 0.470 14 I N 1.124 121.687 120.570 -0.012 0.000 2.264 14 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 14 I C 2.872 178.978 176.117 -0.018 0.000 1.111 14 I CA 1.732 63.023 61.300 -0.014 0.000 1.382 14 I CB -0.738 37.255 38.000 -0.011 0.000 1.060 14 I HN 0.875 nan 8.210 nan 0.000 0.418 15 A N 0.565 123.375 122.820 -0.016 0.000 1.877 15 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 15 A C 1.958 179.528 177.584 -0.023 0.000 1.186 15 A CA 2.121 54.147 52.037 -0.017 0.000 0.620 15 A CB -0.566 18.426 19.000 -0.014 0.000 0.822 15 A HN 0.339 nan 8.150 nan 0.000 0.443 16 D N -0.059 120.327 120.400 -0.023 0.000 2.144 16 D HA 0.001 4.641 4.640 -0.000 0.000 0.200 16 D C 2.203 178.477 176.300 -0.044 0.000 0.978 16 D CA 1.417 55.400 54.000 -0.030 0.000 0.833 16 D CB -0.411 40.376 40.800 -0.022 0.000 0.961 16 D HN 0.423 nan 8.370 nan 0.000 0.470 17 A N 0.543 123.339 122.820 -0.040 0.000 1.930 17 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 17 A C 2.492 180.042 177.584 -0.057 0.000 1.175 17 A CA 0.961 52.967 52.037 -0.051 0.000 0.627 17 A CB -0.635 18.342 19.000 -0.038 0.000 0.815 17 A HN 0.136 nan 8.150 nan 0.000 0.443 18 V N -0.165 119.723 119.914 -0.042 0.000 2.358 18 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 18 V C 3.057 179.121 176.094 -0.050 0.000 1.047 18 V CA 1.828 64.104 62.300 -0.040 0.000 1.035 18 V CB -1.128 30.680 31.823 -0.027 0.000 0.658 18 V HN 0.609 nan 8.190 nan 0.000 0.452 19 A N -0.490 122.300 122.820 -0.050 0.000 1.908 19 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 19 A C 2.254 179.787 177.584 -0.084 0.000 1.181 19 A CA 1.860 53.863 52.037 -0.056 0.000 0.627 19 A CB -0.520 18.452 19.000 -0.047 0.000 0.818 19 A HN 0.480 nan 8.150 nan 0.000 0.445 20 L N -0.804 120.353 121.223 -0.109 0.000 1.994 20 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 20 L C 2.627 179.390 176.870 -0.178 0.000 1.071 20 L CA 1.348 56.082 54.840 -0.178 0.000 0.745 20 L CB -0.476 41.445 42.059 -0.230 0.000 0.892 20 L HN 0.403 nan 8.230 nan 0.000 0.431 21 L N -0.951 120.194 121.223 -0.131 0.000 2.079 21 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 21 L C 2.531 179.349 176.870 -0.086 0.000 1.081 21 L CA 1.566 56.344 54.840 -0.104 0.000 0.752 21 L CB -0.830 41.189 42.059 -0.067 0.000 0.896 21 L HN 0.286 nan 8.230 nan 0.000 0.433 22 T N -0.805 113.705 114.554 -0.074 0.000 2.821 22 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 22 T C 1.932 176.593 174.700 -0.065 0.000 1.046 22 T CA 1.371 63.437 62.100 -0.057 0.000 1.139 22 T CB -0.044 68.797 68.868 -0.044 0.000 0.871 22 T HN 0.284 nan 8.240 nan 0.000 0.454 23 K N 0.762 121.110 120.400 -0.088 0.000 2.062 23 K HA 0.079 4.399 4.320 -0.000 0.000 0.205 23 K C 2.133 178.667 176.600 -0.109 0.000 1.051 23 K CA 0.883 57.116 56.287 -0.091 0.000 0.941 23 K CB -0.166 32.271 32.500 -0.104 0.000 0.719 23 K HN 0.291 nan 8.250 nan 0.000 0.440 24 L N 0.436 121.562 121.223 -0.161 0.000 2.240 24 L HA 0.058 4.398 4.340 -0.000 0.000 0.211 24 L C 1.419 178.234 176.870 -0.092 0.000 1.106 24 L CA 0.519 55.241 54.840 -0.196 0.000 0.793 24 L CB -0.710 41.132 42.059 -0.362 0.000 0.927 24 L HN 0.585 nan 8.230 nan 0.000 0.446 25 G N 0.423 109.181 108.800 -0.069 0.000 2.552 25 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.265 25 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.265 25 G C 0.619 175.509 174.900 -0.016 0.000 1.234 25 G CA 0.465 45.545 45.100 -0.034 0.000 0.944 25 G HN 0.299 nan 8.290 nan 0.000 0.568 26 E N -0.022 120.176 120.200 -0.003 0.000 2.171 26 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 26 E C 1.618 178.228 176.600 0.017 0.000 0.997 26 E CA 1.399 57.800 56.400 0.002 0.000 0.810 26 E CB -0.157 29.545 29.700 0.003 0.000 0.738 26 E HN 0.480 nan 8.360 nan 0.000 0.467 27 D N -0.259 120.168 120.400 0.044 0.000 2.363 27 D HA 0.012 4.652 4.640 -0.000 0.000 0.226 27 D C 0.048 176.430 176.300 0.138 0.000 1.020 27 D CA 0.308 54.363 54.000 0.091 0.000 0.892 27 D CB 0.236 41.121 40.800 0.142 0.000 0.900 27 D HN 0.072 nan 8.370 nan 0.000 0.531 28 A N 0.653 123.522 122.820 0.082 0.000 2.324 28 A HA 0.690 5.010 4.320 -0.000 0.000 0.330 28 A C 0.025 177.623 177.584 0.022 0.000 1.165 28 A CA -0.571 51.513 52.037 0.079 0.000 0.813 28 A CB 1.394 20.386 19.000 -0.014 0.000 1.197 28 A HN -0.072 nan 8.150 nan 0.000 0.484 29 R N 1.650 122.160 120.500 0.017 0.000 2.686 29 R HA 0.489 4.829 4.340 -0.000 0.000 0.283 29 R C -2.980 173.313 176.300 -0.011 0.000 0.978 29 R CA -1.868 54.225 56.100 -0.011 0.000 0.897 29 R CB 2.051 32.332 30.300 -0.032 0.000 1.192 29 R HN 0.430 nan 8.270 nan 0.000 0.457 30 P HA 0.019 nan 4.420 nan 0.000 0.269 30 P C -1.148 176.150 177.300 -0.003 0.000 1.209 30 P CA -0.349 62.746 63.100 -0.008 0.000 0.776 30 P CB 0.556 32.253 31.700 -0.004 0.000 0.876 31 L N 2.037 123.264 121.223 0.007 0.000 2.342 31 L HA 0.664 5.004 4.340 -0.000 0.000 0.276 31 L C 0.061 176.958 176.870 0.044 0.000 0.997 31 L CA -0.421 54.435 54.840 0.027 0.000 0.838 31 L CB 0.845 42.934 42.059 0.050 0.000 1.224 31 L HN 0.462 nan 8.230 nan 0.000 0.416 32 A N 3.719 126.568 122.820 0.050 0.000 3.469 32 A HA 0.572 4.892 4.320 -0.000 0.000 0.198 32 A C 1.401 179.034 177.584 0.081 0.000 2.008 32 A CA 0.509 52.578 52.037 0.053 0.000 1.746 32 A CB -1.132 17.891 19.000 0.038 0.000 1.237 32 A HN 0.792 nan 8.150 nan 0.000 0.358 33 G N -1.633 107.222 108.800 0.091 0.000 2.572 33 G HA2 0.344 4.304 3.960 -0.000 0.000 0.216 33 G HA3 0.344 4.304 3.960 -0.000 0.000 0.216 33 G C 1.249 176.308 174.900 0.265 0.000 1.133 33 G CA 0.980 46.157 45.100 0.130 0.000 0.791 33 G HN 2.061 nan 8.290 nan 0.000 0.538 34 G N -0.614 108.302 108.800 0.194 0.000 2.162 34 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 34 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 34 G C 0.698 175.669 174.900 0.119 0.000 0.976 34 G CA 0.845 46.029 45.100 0.141 0.000 0.655 34 G HN 0.603 nan 8.290 nan 0.000 0.533 35 H N -0.151 118.949 119.070 0.050 0.000 2.526 35 H HA 0.482 5.038 4.556 -0.000 0.000 0.274 35 H C 2.217 177.592 175.328 0.080 0.000 0.999 35 H CA 1.123 57.208 56.048 0.060 0.000 1.157 35 H CB 0.615 30.414 29.762 0.062 0.000 1.407 35 H HN 0.379 nan 8.280 nan 0.000 0.568 36 S N -0.786 115.001 115.700 0.145 0.000 2.599 36 S HA 0.028 4.498 4.470 -0.000 0.000 0.236 36 S C 1.724 176.349 174.600 0.042 0.000 1.077 36 S CA -0.134 58.134 58.200 0.112 0.000 0.906 36 S CB 0.271 63.559 63.200 0.146 0.000 0.804 36 S HN 0.197 nan 8.310 nan 0.000 0.497 37 L N 2.631 123.868 121.223 0.024 0.000 2.056 37 L HA 0.196 4.536 4.340 -0.000 0.000 0.207 37 L C 1.782 178.619 176.870 -0.056 0.000 1.078 37 L CA 1.646 56.471 54.840 -0.026 0.000 0.749 37 L CB -0.580 41.462 42.059 -0.028 0.000 0.901 37 L HN 0.271 nan 8.230 nan 0.000 0.433 38 I N -0.237 120.297 120.570 -0.059 0.000 2.286 38 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 38 I C -0.376 175.702 176.117 -0.065 0.000 1.115 38 I CA 0.947 62.201 61.300 -0.077 0.000 1.392 38 I CB -1.510 36.434 38.000 -0.093 0.000 1.065 38 I HN 0.241 nan 8.210 nan 0.000 0.418 39 P HA -0.170 nan 4.420 nan 0.000 0.215 39 P C 1.806 179.089 177.300 -0.028 0.000 1.153 39 P CA 1.520 64.600 63.100 -0.032 0.000 0.853 39 P CB -0.148 31.551 31.700 -0.001 0.000 0.788 40 I N -5.904 114.641 120.570 -0.041 0.000 3.251 40 I HA 0.024 4.194 4.170 -0.000 0.000 0.277 40 I C 1.859 177.939 176.117 -0.062 0.000 1.268 40 I CA 1.049 62.312 61.300 -0.062 0.000 1.449 40 I CB -0.710 37.226 38.000 -0.107 0.000 1.083 40 I HN -0.151 nan 8.210 nan 0.000 0.464 41 M N 1.205 120.770 119.600 -0.059 0.000 2.200 41 M HA -0.040 4.440 4.480 -0.000 0.000 0.265 41 M C 2.129 178.420 176.300 -0.016 0.000 1.066 41 M CA 1.655 56.928 55.300 -0.045 0.000 1.127 41 M CB -0.248 32.313 32.600 -0.065 0.000 1.379 41 M HN 0.117 nan 8.290 nan 0.000 0.420 42 K N 0.014 120.404 120.400 -0.016 0.000 2.209 42 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 42 K C 1.820 178.417 176.600 -0.005 0.000 1.048 42 K CA 1.772 58.056 56.287 -0.005 0.000 0.940 42 K CB -0.296 32.198 32.500 -0.010 0.000 0.729 42 K HN 0.457 nan 8.250 nan 0.000 0.451 43 T N -2.121 112.426 114.554 -0.013 0.000 3.129 43 T HA 0.118 4.468 4.350 -0.000 0.000 0.251 43 T C 0.460 175.151 174.700 -0.015 0.000 1.117 43 T CA -0.329 61.764 62.100 -0.012 0.000 1.034 43 T CB -0.080 68.780 68.868 -0.015 0.000 0.968 43 T HN 0.163 nan 8.240 nan 0.000 0.526 44 R N 0.101 120.591 120.500 -0.016 0.000 3.758 44 R HA -0.131 4.209 4.340 -0.000 0.000 0.299 44 R C 0.916 177.197 176.300 -0.030 0.000 1.182 44 R CA 0.714 56.804 56.100 -0.017 0.000 0.809 44 R CB -2.351 27.946 30.300 -0.005 0.000 1.249 44 R HN 0.426 nan 8.270 nan 0.000 0.497 45 L N -0.536 120.659 121.223 -0.047 0.000 2.217 45 L HA 0.059 4.399 4.340 -0.000 0.000 0.211 45 L C 1.275 178.092 176.870 -0.088 0.000 1.107 45 L CA 1.371 56.170 54.840 -0.069 0.000 0.783 45 L CB -0.215 41.791 42.059 -0.088 0.000 0.919 45 L HN 0.314 nan 8.230 nan 0.000 0.442 46 A N -0.090 122.680 122.820 -0.084 0.000 2.342 46 A HA 0.549 4.869 4.320 -0.000 0.000 0.323 46 A C 0.217 177.770 177.584 -0.052 0.000 1.125 46 A CA -0.216 51.771 52.037 -0.084 0.000 0.785 46 A CB 0.740 19.677 19.000 -0.106 0.000 1.221 46 A HN 0.208 nan 8.150 nan 0.000 0.463 47 T N 0.502 115.034 114.554 -0.037 0.000 3.741 47 T HA 0.428 4.778 4.350 -0.000 0.000 0.242 47 T C -2.400 172.301 174.700 0.002 0.000 1.042 47 T CA -0.990 61.106 62.100 -0.008 0.000 1.278 47 T CB -0.149 68.722 68.868 0.005 0.000 0.994 47 T HN 0.521 nan 8.240 nan 0.000 0.594 48 P HA 0.214 nan 4.420 nan 0.000 0.268 48 P C 0.532 177.859 177.300 0.045 0.000 1.208 48 P CA -0.041 63.061 63.100 0.002 0.000 0.777 48 P CB 1.201 32.876 31.700 -0.041 0.000 0.875 49 E N 0.156 120.393 120.200 0.062 0.000 2.299 49 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 49 E C 0.312 176.802 176.600 -0.184 0.000 0.998 49 E CA 1.082 57.472 56.400 -0.017 0.000 0.851 49 E CB 0.076 29.774 29.700 -0.004 0.000 0.795 49 E HN 0.583 nan 8.360 nan 0.000 0.492 50 H N -0.555 118.617 119.070 0.170 0.000 2.771 50 H HA 0.404 4.960 4.556 -0.000 0.000 0.361 50 H C -0.420 174.990 175.328 0.136 0.000 1.108 50 H CA -0.526 55.667 56.048 0.241 0.000 1.201 50 H CB 1.796 31.678 29.762 0.200 0.000 1.681 50 H HN -0.115 nan 8.280 nan 0.000 0.534 51 L N 2.600 124.005 121.223 0.303 0.000 2.322 51 L HA 0.386 4.726 4.340 -0.000 0.000 0.281 51 L C -0.191 176.781 176.870 0.169 0.000 1.014 51 L CA -1.101 53.813 54.840 0.124 0.000 0.815 51 L CB 2.150 44.188 42.059 -0.035 0.000 1.247 51 L HN 0.261 nan 8.230 nan 0.000 0.421 52 V N 1.907 121.854 119.914 0.054 0.000 2.275 52 V HA 0.159 4.279 4.120 -0.000 0.000 0.272 52 V C -0.157 175.910 176.094 -0.045 0.000 1.028 52 V CA -0.580 61.717 62.300 -0.005 0.000 0.810 52 V CB 1.140 32.937 31.823 -0.043 0.000 1.043 52 V HN 0.620 nan 8.190 nan 0.000 0.453 53 D N 3.667 123.993 120.400 -0.124 0.000 2.351 53 D HA 0.196 4.836 4.640 -0.000 0.000 0.251 53 D C 0.753 177.030 176.300 -0.039 0.000 1.137 53 D CA 0.007 53.968 54.000 -0.065 0.000 0.879 53 D CB 1.678 42.417 40.800 -0.102 0.000 1.181 53 D HN 0.427 nan 8.370 nan 0.000 0.448 54 L N 4.363 125.586 121.223 0.000 0.000 2.611 54 L HA 0.113 4.453 4.340 -0.000 0.000 0.229 54 L C 2.336 179.214 176.870 0.014 0.000 1.137 54 L CA -0.224 54.617 54.840 0.001 0.000 0.901 54 L CB -0.151 41.910 42.059 0.003 0.000 1.098 54 L HN 0.392 nan 8.230 nan 0.000 0.456 55 R N -0.447 120.071 120.500 0.031 0.000 2.127 55 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 55 R C 0.640 176.959 176.300 0.032 0.000 1.134 55 R CA 1.593 57.719 56.100 0.044 0.000 0.975 55 R CB -0.393 29.951 30.300 0.074 0.000 0.865 55 R HN 0.232 nan 8.270 nan 0.000 0.447 56 D N 0.857 121.270 120.400 0.023 0.000 2.339 56 D HA 0.162 4.802 4.640 -0.000 0.000 0.217 56 D C 0.168 176.475 176.300 0.011 0.000 1.050 56 D CA 0.323 54.334 54.000 0.019 0.000 0.856 56 D CB 0.229 41.040 40.800 0.018 0.000 0.922 56 D HN 0.300 nan 8.370 nan 0.000 0.518 57 I N 0.921 121.496 120.570 0.008 0.000 2.269 57 I HA 0.161 4.331 4.170 -0.000 0.000 0.293 57 I C 1.749 177.869 176.117 0.005 0.000 1.106 57 I CA -0.455 60.847 61.300 0.003 0.000 1.248 57 I CB 1.487 39.486 38.000 -0.002 0.000 1.444 57 I HN -0.149 nan 8.210 nan 0.000 0.497 58 G N 3.673 112.476 108.800 0.006 0.000 2.422 58 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 58 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 58 G C 1.041 175.944 174.900 0.003 0.000 1.140 58 G CA 0.313 45.417 45.100 0.006 0.000 0.775 58 G HN 0.510 nan 8.290 nan 0.000 0.545 59 D N 0.354 120.754 120.400 0.000 0.000 2.351 59 D HA -0.022 4.618 4.640 -0.000 0.000 0.216 59 D C 2.260 178.558 176.300 -0.003 0.000 0.968 59 D CA 0.309 54.308 54.000 -0.002 0.000 0.899 59 D CB 0.028 40.825 40.800 -0.004 0.000 0.907 59 D HN 0.318 nan 8.370 nan 0.000 0.514 60 L N -0.110 121.111 121.223 -0.002 0.000 2.554 60 L HA 0.062 4.402 4.340 -0.000 0.000 0.226 60 L C 0.306 177.175 176.870 -0.002 0.000 1.137 60 L CA 0.109 54.946 54.840 -0.005 0.000 0.863 60 L CB 0.432 42.488 42.059 -0.006 0.000 0.985 60 L HN -0.212 nan 8.230 nan 0.000 0.451 61 V N -0.069 119.847 119.914 0.003 0.000 2.459 61 V HA 0.872 4.992 4.120 -0.000 0.000 0.295 61 V C 0.269 176.368 176.094 0.008 0.000 1.029 61 V CA -0.503 61.802 62.300 0.008 0.000 0.874 61 V CB 1.234 33.066 31.823 0.015 0.000 0.985 61 V HN 0.285 nan 8.190 nan 0.000 0.438 62 G N 4.186 112.992 108.800 0.010 0.000 2.321 62 G HA2 0.286 4.246 3.960 -0.000 0.000 0.339 62 G HA3 0.286 4.246 3.960 -0.000 0.000 0.339 62 G C -1.729 173.183 174.900 0.020 0.000 1.518 62 G CA -0.878 44.229 45.100 0.012 0.000 0.994 62 G HN 0.607 nan 8.290 nan 0.000 0.668 63 I N 1.206 121.794 120.570 0.030 0.000 2.447 63 I HA 0.650 4.820 4.170 -0.000 0.000 0.287 63 I C 0.286 176.441 176.117 0.063 0.000 1.023 63 I CA -0.790 60.550 61.300 0.066 0.000 1.083 63 I CB 2.085 40.147 38.000 0.102 0.000 1.245 63 I HN 0.801 nan 8.210 nan 0.000 0.434 64 R N 4.135 124.682 120.500 0.078 0.000 2.774 64 R HA 0.629 4.969 4.340 -0.000 0.000 0.272 64 R C -1.415 174.955 176.300 0.116 0.000 1.000 64 R CA -0.927 55.192 56.100 0.031 0.000 0.906 64 R CB 2.275 32.567 30.300 -0.014 0.000 1.227 64 R HN 0.485 nan 8.270 nan 0.000 0.468 65 E N 1.127 121.371 120.200 0.074 0.000 2.175 65 E HA 0.160 4.510 4.350 -0.000 0.000 0.278 65 E C -1.330 175.297 176.600 0.046 0.000 0.969 65 E CA -0.539 55.943 56.400 0.137 0.000 0.796 65 E CB 1.596 31.446 29.700 0.250 0.000 1.104 65 E HN 0.593 nan 8.360 nan 0.000 0.395 66 E N 3.609 123.836 120.200 0.044 0.000 2.283 66 E HA 0.392 4.742 4.350 -0.000 0.000 0.258 66 E C 0.087 176.698 176.600 0.019 0.000 0.893 66 E CA 0.090 56.501 56.400 0.019 0.000 0.798 66 E CB 0.887 30.594 29.700 0.012 0.000 1.242 66 E HN 0.831 nan 8.360 nan 0.000 0.414 67 G N 2.976 111.785 108.800 0.015 0.000 2.591 67 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.298 67 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.298 67 G C 0.765 175.675 174.900 0.017 0.000 1.195 67 G CA 0.562 45.669 45.100 0.011 0.000 0.989 67 G HN 0.797 nan 8.290 nan 0.000 0.551 68 T N -1.084 113.475 114.554 0.008 0.000 3.163 68 T HA 0.456 4.806 4.350 -0.000 0.000 0.252 68 T C 0.103 174.802 174.700 -0.002 0.000 1.056 68 T CA 1.020 63.122 62.100 0.003 0.000 0.947 68 T CB 0.131 68.995 68.868 -0.006 0.000 1.016 68 T HN 0.560 nan 8.240 nan 0.000 0.554 69 D N 0.658 121.063 120.400 0.008 0.000 2.423 69 D HA 0.513 5.153 4.640 -0.000 0.000 0.235 69 D C -0.910 175.409 176.300 0.031 0.000 1.011 69 D CA -0.587 53.415 54.000 0.004 0.000 0.963 69 D CB 2.679 43.478 40.800 -0.001 0.000 1.349 69 D HN -0.018 nan 8.370 nan 0.000 0.508 70 V N 1.296 121.223 119.914 0.021 0.000 2.398 70 V HA 0.267 4.387 4.120 -0.000 0.000 0.286 70 V C -0.062 176.055 176.094 0.037 0.000 1.026 70 V CA -0.643 61.689 62.300 0.053 0.000 0.868 70 V CB 1.749 33.584 31.823 0.020 0.000 0.982 70 V HN 0.270 nan 8.190 nan 0.000 0.443 71 V N 6.969 126.913 119.914 0.050 0.000 2.384 71 V HA 0.507 4.627 4.120 -0.000 0.000 0.287 71 V C -0.161 175.950 176.094 0.030 0.000 1.020 71 V CA -0.367 61.951 62.300 0.030 0.000 0.850 71 V CB 1.508 33.343 31.823 0.021 0.000 0.987 71 V HN 0.649 nan 8.190 nan 0.000 0.436 72 I N 3.993 124.572 120.570 0.015 0.000 2.389 72 I HA 0.485 4.655 4.170 -0.000 0.000 0.288 72 I C 1.073 177.186 176.117 -0.008 0.000 0.999 72 I CA -0.467 60.838 61.300 0.008 0.000 1.129 72 I CB 1.712 39.712 38.000 0.000 0.000 1.288 72 I HN 0.709 nan 8.210 nan 0.000 0.444 73 G N 3.583 112.380 108.800 -0.005 0.000 2.484 73 G HA2 0.240 4.200 3.960 -0.000 0.000 0.235 73 G HA3 0.240 4.200 3.960 -0.000 0.000 0.235 73 G C 0.998 175.882 174.900 -0.027 0.000 1.282 73 G CA 0.160 45.252 45.100 -0.014 0.000 0.857 73 G HN 0.871 nan 8.290 nan 0.000 0.571 74 A N 2.716 125.512 122.820 -0.040 0.000 2.019 74 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 74 A C 2.133 179.696 177.584 -0.035 0.000 1.164 74 A CA 1.166 53.169 52.037 -0.058 0.000 0.644 74 A CB -0.145 18.814 19.000 -0.067 0.000 0.805 74 A HN 0.543 nan 8.150 nan 0.000 0.449 75 M N 0.663 120.253 119.600 -0.016 0.000 2.563 75 M HA 0.053 4.533 4.480 -0.000 0.000 0.231 75 M C -0.025 176.279 176.300 0.007 0.000 1.136 75 M CA 0.445 55.745 55.300 -0.001 0.000 1.026 75 M CB -1.030 31.574 32.600 0.008 0.000 1.597 75 M HN 0.163 nan 8.290 nan 0.000 0.495 76 T N 2.513 117.067 114.554 0.000 0.000 2.853 76 T HA 0.141 4.491 4.350 -0.000 0.000 0.298 76 T C 0.970 175.675 174.700 0.008 0.000 0.978 76 T CA 0.015 62.120 62.100 0.009 0.000 1.152 76 T CB 0.518 69.388 68.868 0.002 0.000 0.914 76 T HN 0.463 nan 8.240 nan 0.000 0.539 77 T N 2.159 116.729 114.554 0.026 0.000 2.868 77 T HA 0.153 4.503 4.350 -0.000 0.000 0.292 77 T C 1.462 176.167 174.700 0.009 0.000 1.028 77 T CA -0.945 61.171 62.100 0.028 0.000 1.059 77 T CB 0.865 69.771 68.868 0.063 0.000 0.991 77 T HN 0.419 nan 8.240 nan 0.000 0.531 78 Q N 0.566 120.361 119.800 -0.009 0.000 2.077 78 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 78 Q C 2.035 178.006 176.000 -0.049 0.000 0.989 78 Q CA 2.377 58.157 55.803 -0.038 0.000 0.853 78 Q CB -0.891 27.817 28.738 -0.050 0.000 0.907 78 Q HN 1.025 nan 8.270 nan 0.000 0.418 79 H N 0.586 119.573 119.070 -0.139 0.000 2.352 79 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 79 H C 1.868 177.136 175.328 -0.101 0.000 1.097 79 H CA 2.059 57.993 56.048 -0.190 0.000 1.311 79 H CB 0.021 29.580 29.762 -0.338 0.000 1.377 79 H HN 0.278 nan 8.280 nan 0.000 0.504 80 A N 0.517 123.349 122.820 0.020 0.000 1.930 80 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 80 A C 2.483 180.027 177.584 -0.066 0.000 1.175 80 A CA 1.299 53.329 52.037 -0.012 0.000 0.627 80 A CB -0.712 18.319 19.000 0.051 0.000 0.815 80 A HN 0.482 nan 8.150 nan 0.000 0.443 81 L N -0.630 120.555 121.223 -0.064 0.000 2.017 81 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 81 L C 2.462 179.270 176.870 -0.104 0.000 1.073 81 L CA 1.429 56.227 54.840 -0.070 0.000 0.745 81 L CB -0.613 41.405 42.059 -0.069 0.000 0.894 81 L HN 0.359 nan 8.230 nan 0.000 0.432 82 I N 0.005 120.485 120.570 -0.150 0.000 2.286 82 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 82 I C 2.463 178.474 176.117 -0.177 0.000 1.115 82 I CA 1.467 62.666 61.300 -0.169 0.000 1.392 82 I CB -0.700 37.173 38.000 -0.210 0.000 1.065 82 I HN 0.268 nan 8.210 nan 0.000 0.418 83 G N -0.602 108.060 108.800 -0.231 0.000 2.598 83 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.215 83 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.215 83 G C 0.874 175.726 174.900 -0.080 0.000 1.131 83 G CA 0.131 45.122 45.100 -0.182 0.000 0.785 83 G HN 0.311 nan 8.290 nan 0.000 0.539 84 S N 0.746 116.412 115.700 -0.056 0.000 2.405 84 S HA 0.194 4.664 4.470 -0.000 0.000 0.291 84 S C 0.811 175.415 174.600 0.007 0.000 1.137 84 S CA -0.605 57.596 58.200 0.001 0.000 1.061 84 S CB 0.471 63.685 63.200 0.024 0.000 1.001 84 S HN 0.178 nan 8.310 nan 0.000 0.507 85 D N 3.799 124.217 120.400 0.030 0.000 2.269 85 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 85 D C 1.190 177.526 176.300 0.059 0.000 0.963 85 D CA 0.674 54.690 54.000 0.026 0.000 0.864 85 D CB -0.107 40.711 40.800 0.030 0.000 0.936 85 D HN 0.721 nan 8.370 nan 0.000 0.505 86 F N 1.082 121.015 119.950 -0.029 0.000 2.146 86 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 86 F C 1.976 177.756 175.800 -0.033 0.000 1.096 86 F CA 0.920 58.904 58.000 -0.026 0.000 1.275 86 F CB -0.217 38.770 39.000 -0.022 0.000 1.008 86 F HN -0.129 nan 8.300 nan 0.000 0.480 87 L N -0.202 120.918 121.223 -0.171 0.000 2.109 87 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 87 L C 2.674 179.398 176.870 -0.242 0.000 1.086 87 L CA 1.081 55.758 54.840 -0.272 0.000 0.760 87 L CB -0.874 41.114 42.059 -0.119 0.000 0.910 87 L HN 0.271 nan 8.230 nan 0.000 0.437 88 A N -0.324 122.400 122.820 -0.160 0.000 2.019 88 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 88 A C 2.371 179.856 177.584 -0.165 0.000 1.164 88 A CA 1.606 53.557 52.037 -0.144 0.000 0.644 88 A CB -0.417 18.531 19.000 -0.086 0.000 0.805 88 A HN 0.448 nan 8.150 nan 0.000 0.449 89 A N -1.067 121.645 122.820 -0.180 0.000 1.975 89 A HA 0.056 4.376 4.320 -0.000 0.000 0.215 89 A C 2.122 179.596 177.584 -0.183 0.000 1.170 89 A CA 1.254 53.203 52.037 -0.146 0.000 0.656 89 A CB -0.080 18.863 19.000 -0.096 0.000 0.821 89 A HN 0.312 nan 8.150 nan 0.000 0.449 90 K N -1.097 119.119 120.400 -0.307 0.000 2.190 90 K HA 0.323 4.643 4.320 -0.000 0.000 0.202 90 K C -0.004 176.496 176.600 -0.167 0.000 1.045 90 K CA 0.616 56.742 56.287 -0.269 0.000 0.976 90 K CB 0.079 32.282 32.500 -0.495 0.000 0.849 90 K HN 0.373 nan 8.250 nan 0.000 0.468 91 L N 2.843 123.932 121.223 -0.224 0.000 2.594 91 L HA 0.199 4.539 4.340 -0.000 0.000 0.245 91 L C -1.943 174.781 176.870 -0.242 0.000 1.460 91 L CA -1.028 53.702 54.840 -0.184 0.000 0.865 91 L CB 1.788 43.745 42.059 -0.170 0.000 1.131 91 L HN -0.084 nan 8.230 nan 0.000 0.506 92 P HA -0.149 nan 4.420 nan 0.000 0.228 92 P C 1.552 178.611 177.300 -0.400 0.000 1.151 92 P CA 1.000 63.817 63.100 -0.473 0.000 0.770 92 P CB 0.648 31.915 31.700 -0.721 0.000 0.786 93 I N -0.587 119.771 120.570 -0.354 0.000 2.493 93 I HA -0.186 3.984 4.170 -0.000 0.000 0.254 93 I C 2.175 178.273 176.117 -0.033 0.000 1.160 93 I CA 0.923 62.212 61.300 -0.019 0.000 1.445 93 I CB -0.120 37.945 38.000 0.108 0.000 1.086 93 I HN -0.190 nan 8.210 nan 0.000 0.433 94 I N 0.339 120.855 120.570 -0.090 0.000 2.202 94 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 94 I C 2.692 178.751 176.117 -0.095 0.000 1.091 94 I CA 1.168 62.411 61.300 -0.095 0.000 1.368 94 I CB -0.551 37.392 38.000 -0.095 0.000 1.058 94 I HN 0.214 nan 8.210 nan 0.000 0.410 95 R N 1.304 121.750 120.500 -0.090 0.000 2.096 95 R HA -0.279 4.061 4.340 -0.000 0.000 0.240 95 R C 2.220 178.490 176.300 -0.050 0.000 1.139 95 R CA 2.300 58.354 56.100 -0.076 0.000 0.952 95 R CB -0.294 29.962 30.300 -0.074 0.000 0.854 95 R HN 0.404 nan 8.270 nan 0.000 0.436 96 E N -0.778 119.417 120.200 -0.008 0.000 2.077 96 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 96 E C 1.470 178.070 176.600 -0.001 0.000 0.989 96 E CA 1.912 58.338 56.400 0.044 0.000 0.800 96 E CB 0.036 29.824 29.700 0.147 0.000 0.746 96 E HN 0.375 nan 8.360 nan 0.000 0.452 97 T N -0.134 114.364 114.554 -0.093 0.000 2.737 97 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 97 T C 2.076 176.641 174.700 -0.225 0.000 1.038 97 T CA 1.231 63.138 62.100 -0.323 0.000 1.144 97 T CB -0.260 68.275 68.868 -0.556 0.000 0.866 97 T HN 0.078 nan 8.240 nan 0.000 0.434 98 S N 1.545 117.151 115.700 -0.158 0.000 2.383 98 S HA 0.014 4.484 4.470 -0.000 0.000 0.229 98 S C 1.897 176.444 174.600 -0.089 0.000 1.030 98 S CA 0.827 58.956 58.200 -0.119 0.000 1.002 98 S CB -0.496 62.641 63.200 -0.105 0.000 0.829 98 S HN 0.361 nan 8.310 nan 0.000 0.467 99 L N 0.649 121.830 121.223 -0.070 0.000 2.549 99 L HA 0.054 4.394 4.340 -0.000 0.000 0.229 99 L C 1.371 178.225 176.870 -0.026 0.000 1.158 99 L CA 0.623 55.435 54.840 -0.046 0.000 0.842 99 L CB -0.283 41.756 42.059 -0.032 0.000 0.952 99 L HN 0.286 nan 8.230 nan 0.000 0.452 100 L N -0.754 120.454 121.223 -0.025 0.000 2.640 100 L HA 0.216 4.556 4.340 -0.000 0.000 0.230 100 L C 0.437 177.299 176.870 -0.012 0.000 1.123 100 L CA -0.096 54.749 54.840 0.009 0.000 0.900 100 L CB 0.423 42.533 42.059 0.087 0.000 1.146 100 L HN 0.097 nan 8.230 nan 0.000 0.484 101 I N 0.275 120.818 120.570 -0.045 0.000 2.336 101 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 101 I C 1.110 177.195 176.117 -0.053 0.000 0.991 101 I CA -0.228 61.042 61.300 -0.049 0.000 1.227 101 I CB 1.286 39.254 38.000 -0.053 0.000 1.366 101 I HN 0.206 nan 8.210 nan 0.000 0.466 102 A N 5.759 128.534 122.820 -0.075 0.000 5.479 102 A HA -0.300 4.020 4.320 -0.000 0.000 0.301 102 A C -0.157 177.402 177.584 -0.042 0.000 1.961 102 A CA 1.656 53.652 52.037 -0.069 0.000 0.716 102 A CB -1.221 17.758 19.000 -0.036 0.000 1.266 102 A HN 0.979 nan 8.150 nan 0.000 0.372 103 D N -2.988 117.398 120.400 -0.023 0.000 2.643 103 D HA 0.608 5.248 4.640 -0.000 0.000 0.283 103 D C -2.372 173.925 176.300 -0.006 0.000 1.242 103 D CA -0.564 53.431 54.000 -0.009 0.000 0.863 103 D CB 0.209 41.013 40.800 0.008 0.000 1.382 103 D HN 0.131 nan 8.370 nan 0.000 0.444 104 P HA -0.142 nan 4.420 nan 0.000 0.215 104 P C 1.184 178.523 177.300 0.064 0.000 1.157 104 P CA 1.823 64.924 63.100 0.002 0.000 0.868 104 P CB 0.164 31.894 31.700 0.049 0.000 0.788 105 Q N -0.507 119.365 119.800 0.120 0.000 2.045 105 Q HA -0.158 4.182 4.340 -0.000 0.000 0.206 105 Q C 2.179 178.206 176.000 0.045 0.000 0.991 105 Q CA 1.571 57.464 55.803 0.149 0.000 0.851 105 Q CB -1.149 27.661 28.738 0.119 0.000 0.911 105 Q HN 0.252 nan 8.270 nan 0.000 0.418 106 I N 0.136 120.705 120.570 -0.002 0.000 2.264 106 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 106 I C 2.171 178.194 176.117 -0.157 0.000 1.111 106 I CA 1.218 62.439 61.300 -0.132 0.000 1.382 106 I CB -0.244 37.770 38.000 0.023 0.000 1.060 106 I HN 0.139 nan 8.210 nan 0.000 0.418 107 R N -0.588 119.863 120.500 -0.081 0.000 2.189 107 R HA -0.120 4.220 4.340 -0.000 0.000 0.218 107 R C 2.112 178.368 176.300 -0.073 0.000 1.074 107 R CA 0.979 57.027 56.100 -0.087 0.000 0.991 107 R CB -0.250 29.991 30.300 -0.099 0.000 0.883 107 R HN 0.317 nan 8.270 nan 0.000 0.457 108 Y N -0.246 120.005 120.300 -0.082 0.000 2.352 108 Y HA -0.095 4.455 4.550 -0.000 0.000 0.292 108 Y C 2.193 178.021 175.900 -0.121 0.000 1.136 108 Y CA 1.114 59.144 58.100 -0.118 0.000 1.227 108 Y CB 0.200 38.560 38.460 -0.167 0.000 0.991 108 Y HN -0.027 nan 8.280 nan 0.000 0.545 109 M N -1.772 117.794 119.600 -0.058 0.000 2.800 109 M HA 0.261 4.741 4.480 -0.000 0.000 0.257 109 M C 1.301 177.541 176.300 -0.100 0.000 1.309 109 M CA 0.449 55.676 55.300 -0.123 0.000 1.202 109 M CB -1.027 31.383 32.600 -0.318 0.000 1.273 109 M HN 0.018 nan 8.290 nan 0.000 0.528 110 G N 2.048 110.758 108.800 -0.149 0.000 2.441 110 G HA2 0.314 4.274 3.960 -0.000 0.000 0.243 110 G HA3 0.314 4.274 3.960 -0.000 0.000 0.243 110 G C 0.066 174.959 174.900 -0.011 0.000 1.281 110 G CA -0.039 45.034 45.100 -0.045 0.000 0.854 110 G HN 0.398 nan 8.290 nan 0.000 0.560 111 T N 0.277 114.836 114.554 0.009 0.000 2.945 111 T HA 0.392 4.742 4.350 -0.000 0.000 0.286 111 T C 1.511 176.203 174.700 -0.013 0.000 1.025 111 T CA -0.846 61.255 62.100 0.001 0.000 1.039 111 T CB 1.703 70.573 68.868 0.005 0.000 1.068 111 T HN 0.348 nan 8.240 nan 0.000 0.497 112 I N 1.271 121.824 120.570 -0.028 0.000 2.252 112 I HA 0.048 4.218 4.170 -0.000 0.000 0.245 112 I C 2.346 178.415 176.117 -0.080 0.000 1.102 112 I CA 1.796 63.067 61.300 -0.048 0.000 1.385 112 I CB -0.714 37.256 38.000 -0.050 0.000 1.064 112 I HN 0.931 nan 8.210 nan 0.000 0.414 113 G N -0.048 108.699 108.800 -0.088 0.000 2.418 113 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 113 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 113 G C 1.598 176.444 174.900 -0.090 0.000 1.158 113 G CA 0.669 45.689 45.100 -0.132 0.000 0.771 113 G HN 0.529 nan 8.290 nan 0.000 0.545 114 G N 0.511 109.294 108.800 -0.029 0.000 2.422 114 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 114 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 114 G C 1.702 176.624 174.900 0.038 0.000 1.146 114 G CA 1.034 46.143 45.100 0.016 0.000 0.769 114 G HN 0.448 nan 8.290 nan 0.000 0.547 115 N N 1.142 119.856 118.700 0.023 0.000 2.120 115 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 115 N C 2.505 178.049 175.510 0.057 0.000 1.024 115 N CA 1.299 54.377 53.050 0.047 0.000 0.852 115 N CB -0.135 38.366 38.487 0.024 0.000 1.003 115 N HN 0.256 nan 8.380 nan 0.000 0.424 116 A N 0.625 123.438 122.820 -0.012 0.000 1.897 116 A HA 0.127 4.447 4.320 -0.000 0.000 0.215 116 A C 2.249 179.887 177.584 0.091 0.000 1.181 116 A CA 1.620 53.645 52.037 -0.020 0.000 0.620 116 A CB -0.677 18.075 19.000 -0.412 0.000 0.821 116 A HN 0.391 nan 8.150 nan 0.000 0.443 117 A N -0.265 122.563 122.820 0.014 0.000 2.119 117 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 117 A C 1.879 179.595 177.584 0.220 0.000 1.152 117 A CA 1.149 53.270 52.037 0.141 0.000 0.708 117 A CB -0.760 18.273 19.000 0.055 0.000 0.805 117 A HN 0.713 nan 8.150 nan 0.000 0.460 118 N N -0.375 118.438 118.700 0.188 0.000 2.069 118 N HA -0.080 4.660 4.740 -0.000 0.000 0.191 118 N C 1.330 176.977 175.510 0.228 0.000 1.031 118 N CA 1.635 54.804 53.050 0.199 0.000 0.852 118 N CB -0.146 38.448 38.487 0.179 0.000 1.018 118 N HN 0.555 nan 8.380 nan 0.000 0.423 119 G N 0.530 109.441 108.800 0.184 0.000 2.176 119 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.232 119 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.232 119 G C -0.294 174.351 174.900 -0.425 0.000 0.986 119 G CA 0.225 45.349 45.100 0.040 0.000 0.643 119 G HN 0.561 nan 8.290 nan 0.000 0.522 120 D N 1.335 121.492 120.400 -0.405 0.000 2.383 120 D HA 0.338 4.978 4.640 -0.000 0.000 0.252 120 D C -0.218 175.915 176.300 -0.279 0.000 1.166 120 D CA -1.519 52.177 54.000 -0.506 0.000 0.879 120 D CB 1.518 42.206 40.800 -0.187 0.000 1.164 120 D HN 0.168 nan 8.370 nan 0.000 0.462 121 P HA -0.039 nan 4.420 nan 0.000 0.228 121 P C 1.204 178.442 177.300 -0.103 0.000 1.151 121 P CA 0.488 63.495 63.100 -0.154 0.000 0.770 121 P CB 0.180 31.814 31.700 -0.111 0.000 0.786 122 G N -0.257 108.443 108.800 -0.165 0.000 2.471 122 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 122 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 122 G C 0.687 175.668 174.900 0.135 0.000 1.125 122 G CA -0.053 44.994 45.100 -0.089 0.000 0.775 122 G HN 0.344 nan 8.290 nan 0.000 0.548 123 N N 0.730 119.465 118.700 0.058 0.000 2.454 123 N HA 0.119 4.859 4.740 -0.000 0.000 0.254 123 N C 0.413 175.984 175.510 0.101 0.000 1.228 123 N CA -0.010 53.118 53.050 0.131 0.000 0.900 123 N CB 0.967 39.499 38.487 0.075 0.000 1.089 123 N HN -0.015 nan 8.380 nan 0.000 0.449 124 D N 1.354 121.814 120.400 0.099 0.000 2.240 124 D HA -0.023 4.617 4.640 -0.000 0.000 0.206 124 D C 1.567 177.864 176.300 -0.005 0.000 0.963 124 D CA 0.904 54.948 54.000 0.073 0.000 0.863 124 D CB 0.168 40.944 40.800 -0.041 0.000 0.973 124 D HN 0.539 nan 8.370 nan 0.000 0.501 125 M N 0.572 120.159 119.600 -0.022 0.000 2.159 125 M HA -0.052 4.428 4.480 -0.000 0.000 0.263 125 M C -0.748 175.576 176.300 0.040 0.000 1.063 125 M CA 1.236 56.525 55.300 -0.018 0.000 1.110 125 M CB -1.937 30.657 32.600 -0.011 0.000 1.374 125 M HN -0.083 nan 8.290 nan 0.000 0.411 126 P HA -0.110 nan 4.420 nan 0.000 0.215 126 P C 1.332 178.629 177.300 -0.005 0.000 1.157 126 P CA 2.084 65.175 63.100 -0.014 0.000 0.874 126 P CB -0.159 31.309 31.700 -0.387 0.000 0.790 127 A N -1.046 121.776 122.820 0.005 0.000 1.969 127 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 127 A C 2.099 179.766 177.584 0.139 0.000 1.169 127 A CA 1.170 53.254 52.037 0.079 0.000 0.635 127 A CB -1.592 17.469 19.000 0.101 0.000 0.810 127 A HN 0.151 nan 8.150 nan 0.000 0.445 128 L N -0.826 120.489 121.223 0.152 0.000 2.046 128 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 128 L C 2.208 179.125 176.870 0.079 0.000 1.077 128 L CA 1.964 56.886 54.840 0.138 0.000 0.747 128 L CB -0.448 41.641 42.059 0.048 0.000 0.896 128 L HN 0.296 nan 8.230 nan 0.000 0.432 129 M N -1.133 118.511 119.600 0.073 0.000 2.296 129 M HA -0.144 4.336 4.480 -0.000 0.000 0.265 129 M C 2.181 178.464 176.300 -0.028 0.000 1.064 129 M CA 1.355 56.688 55.300 0.056 0.000 1.109 129 M CB -1.050 31.657 32.600 0.178 0.000 1.396 129 M HN 0.457 nan 8.290 nan 0.000 0.430 130 Q N -0.865 118.930 119.800 -0.009 0.000 2.083 130 Q HA -0.162 4.178 4.340 -0.000 0.000 0.198 130 Q C 2.461 178.369 176.000 -0.154 0.000 0.969 130 Q CA 1.612 57.349 55.803 -0.110 0.000 0.838 130 Q CB -0.367 28.387 28.738 0.026 0.000 0.900 130 Q HN 0.649 nan 8.270 nan 0.000 0.436 131 C N 0.857 120.194 119.300 0.062 0.000 2.398 131 C HA -0.131 4.329 4.460 -0.000 0.000 0.276 131 C C 2.305 177.315 174.990 0.034 0.000 1.222 131 C CA 0.781 59.885 59.018 0.142 0.000 1.746 131 C CB -0.927 26.917 27.740 0.173 0.000 2.039 131 C HN 0.466 nan 8.230 nan 0.000 0.470 132 L N 0.928 122.140 121.223 -0.017 0.000 2.554 132 L HA 0.204 4.544 4.340 -0.000 0.000 0.226 132 L C 1.852 178.652 176.870 -0.116 0.000 1.137 132 L CA 0.875 55.684 54.840 -0.052 0.000 0.863 132 L CB -0.843 41.190 42.059 -0.043 0.000 0.985 132 L HN 0.641 nan 8.230 nan 0.000 0.451 133 G N 0.950 109.628 108.800 -0.203 0.000 2.295 133 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.287 133 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.287 133 G C 0.375 175.152 174.900 -0.205 0.000 1.055 133 G CA 0.185 45.120 45.100 -0.276 0.000 0.922 133 G HN 0.511 nan 8.290 nan 0.000 0.503 134 A N -0.613 122.101 122.820 -0.176 0.000 2.366 134 A HA 0.889 5.209 4.320 -0.000 0.000 0.249 134 A C 0.783 178.234 177.584 -0.222 0.000 1.084 134 A CA 0.759 52.717 52.037 -0.132 0.000 0.794 134 A CB 0.897 19.875 19.000 -0.037 0.000 1.034 134 A HN 2.185 nan 8.150 nan 0.000 0.491 135 A N 0.634 123.370 122.820 -0.139 0.000 2.342 135 A HA 0.664 4.984 4.320 -0.000 0.000 0.323 135 A C -1.398 176.195 177.584 0.015 0.000 1.125 135 A CA -0.456 51.488 52.037 -0.155 0.000 0.785 135 A CB 0.587 19.536 19.000 -0.086 0.000 1.221 135 A HN 0.648 nan 8.150 nan 0.000 0.463 136 Y N 1.118 121.340 120.300 -0.129 0.000 2.335 136 Y HA 0.339 4.889 4.550 -0.000 0.000 0.339 136 Y C 0.511 176.353 175.900 -0.097 0.000 0.987 136 Y CA -1.171 56.830 58.100 -0.166 0.000 1.140 136 Y CB 0.874 39.122 38.460 -0.353 0.000 1.173 136 Y HN 0.661 nan 8.280 nan 0.000 0.486 137 E N 4.537 124.785 120.200 0.080 0.000 2.194 137 E HA 0.421 4.771 4.350 -0.000 0.000 0.284 137 E C -0.967 175.650 176.600 0.029 0.000 1.035 137 E CA -0.316 56.108 56.400 0.039 0.000 0.836 137 E CB 0.984 30.695 29.700 0.018 0.000 1.070 137 E HN 0.495 nan 8.360 nan 0.000 0.401 138 L N 2.473 123.721 121.223 0.042 0.000 2.346 138 L HA 0.481 4.821 4.340 -0.000 0.000 0.276 138 L C -0.052 176.833 176.870 0.025 0.000 1.006 138 L CA -0.718 54.147 54.840 0.041 0.000 0.817 138 L CB 2.026 44.132 42.059 0.078 0.000 1.272 138 L HN 0.412 nan 8.230 nan 0.000 0.421 139 T N 1.318 115.881 114.554 0.015 0.000 2.841 139 T HA 0.741 5.091 4.350 -0.000 0.000 0.283 139 T C 0.073 174.776 174.700 0.005 0.000 1.000 139 T CA -0.475 61.629 62.100 0.007 0.000 0.977 139 T CB 2.050 70.918 68.868 0.000 0.000 0.979 139 T HN 0.849 nan 8.240 nan 0.000 0.446 140 G N 2.070 110.871 108.800 0.002 0.000 3.021 140 G HA2 0.604 4.564 3.960 -0.000 0.000 0.290 140 G HA3 0.604 4.564 3.960 -0.000 0.000 0.290 140 G C -2.091 172.805 174.900 -0.007 0.000 1.291 140 G CA -1.057 44.041 45.100 -0.003 0.000 0.834 140 G HN 0.382 nan 8.290 nan 0.000 0.564 141 P HA 0.031 nan 4.420 nan 0.000 0.223 141 P C 0.694 177.989 177.300 -0.009 0.000 1.151 141 P CA 1.060 64.153 63.100 -0.012 0.000 0.787 141 P CB 0.473 32.164 31.700 -0.016 0.000 0.788 142 E N -0.541 119.656 120.200 -0.005 0.000 2.474 142 E HA 0.324 4.674 4.350 -0.000 0.000 0.195 142 E C 0.979 177.578 176.600 -0.002 0.000 1.039 142 E CA 0.123 56.521 56.400 -0.003 0.000 0.881 142 E CB 0.147 29.846 29.700 -0.002 0.000 0.970 142 E HN 0.213 nan 8.360 nan 0.000 0.486 143 G N 0.883 109.682 108.800 -0.002 0.000 2.384 143 G HA2 0.021 3.981 3.960 -0.000 0.000 0.204 143 G HA3 0.021 3.981 3.960 -0.000 0.000 0.204 143 G C -0.848 174.054 174.900 0.003 0.000 1.237 143 G CA -0.651 44.449 45.100 -0.001 0.000 1.060 143 G HN 0.296 nan 8.290 nan 0.000 0.514 144 A N -0.047 122.775 122.820 0.004 0.000 2.293 144 A HA 0.989 5.309 4.320 -0.000 0.000 0.302 144 A C 0.532 178.122 177.584 0.010 0.000 1.119 144 A CA 0.799 52.841 52.037 0.007 0.000 0.823 144 A CB 0.803 19.806 19.000 0.005 0.000 1.097 144 A HN 1.804 nan 8.150 nan 0.000 0.491 145 R N 0.299 120.809 120.500 0.017 0.000 2.733 145 R HA 0.744 5.084 4.340 -0.000 0.000 0.272 145 R C -1.894 174.423 176.300 0.028 0.000 1.029 145 R CA -0.827 55.284 56.100 0.019 0.000 0.888 145 R CB 1.047 31.359 30.300 0.021 0.000 1.251 145 R HN 0.449 nan 8.270 nan 0.000 0.464 146 I N 1.443 122.026 120.570 0.022 0.000 2.433 146 I HA 0.455 4.625 4.170 -0.000 0.000 0.292 146 I C -0.828 175.301 176.117 0.019 0.000 1.001 146 I CA -1.351 59.961 61.300 0.020 0.000 1.119 146 I CB 2.335 40.334 38.000 -0.001 0.000 1.289 146 I HN 0.274 nan 8.210 nan 0.000 0.438 147 V N 5.235 125.167 119.914 0.030 0.000 2.483 147 V HA 0.503 4.623 4.120 -0.000 0.000 0.297 147 V C 0.428 176.458 176.094 -0.108 0.000 1.027 147 V CA -0.778 61.535 62.300 0.022 0.000 0.855 147 V CB 1.707 33.627 31.823 0.162 0.000 0.995 147 V HN 0.872 nan 8.190 nan 0.000 0.424 148 A N 3.693 126.429 122.820 -0.140 0.000 2.531 148 A HA 0.505 4.825 4.320 -0.000 0.000 0.236 148 A C 1.645 178.995 177.584 -0.391 0.000 1.062 148 A CA 0.599 52.484 52.037 -0.253 0.000 0.760 148 A CB 0.309 19.193 19.000 -0.193 0.000 0.995 148 A HN 1.490 nan 8.150 nan 0.000 0.501 149 A N 2.172 124.608 122.820 -0.641 0.000 1.940 149 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 149 A C 2.117 179.631 177.584 -0.117 0.000 1.176 149 A CA 1.779 53.428 52.037 -0.647 0.000 0.631 149 A CB -0.404 18.268 19.000 -0.547 0.000 0.814 149 A HN 0.886 nan 8.150 nan 0.000 0.446 150 R N -0.475 119.926 120.500 -0.165 0.000 2.241 150 R HA -0.071 4.269 4.340 -0.000 0.000 0.224 150 R C 0.250 176.578 176.300 0.046 0.000 1.101 150 R CA 1.240 57.304 56.100 -0.061 0.000 0.995 150 R CB -0.073 30.082 30.300 -0.241 0.000 0.870 150 R HN 0.441 nan 8.270 nan 0.000 0.463 151 D N -1.494 118.910 120.400 0.006 0.000 2.395 151 D HA -0.028 4.612 4.640 -0.000 0.000 0.213 151 D C 0.480 176.802 176.300 0.037 0.000 1.110 151 D CA 0.171 54.189 54.000 0.030 0.000 0.835 151 D CB 0.290 41.087 40.800 -0.005 0.000 0.965 151 D HN 0.192 nan 8.370 nan 0.000 0.505 152 Y N 0.028 120.242 120.300 -0.144 0.000 2.503 152 Y HA 0.061 4.611 4.550 -0.000 0.000 0.278 152 Y C -0.304 175.339 175.900 -0.430 0.000 1.111 152 Y CA 0.429 58.328 58.100 -0.336 0.000 1.270 152 Y CB 0.272 38.419 38.460 -0.523 0.000 1.063 152 Y HN -0.208 nan 8.280 nan 0.000 0.548 153 Y N 0.407 120.775 120.300 0.113 0.000 2.335 153 Y HA 0.348 4.898 4.550 -0.000 0.000 0.338 153 Y C 0.712 176.630 175.900 0.030 0.000 0.977 153 Y CA -0.729 57.412 58.100 0.068 0.000 1.114 153 Y CB 1.783 40.318 38.460 0.125 0.000 1.182 153 Y HN -0.088 nan 8.280 nan 0.000 0.463 154 Q N 1.613 121.491 119.800 0.130 0.000 2.353 154 Q HA 0.428 4.768 4.340 -0.000 0.000 0.240 154 Q C 0.587 176.624 176.000 0.062 0.000 0.868 154 Q CA 0.403 56.245 55.803 0.065 0.000 0.944 154 Q CB 1.669 30.407 28.738 -0.001 0.000 1.104 154 Q HN 0.919 nan 8.270 nan 0.000 0.531 155 G N -0.684 108.204 108.800 0.147 0.000 2.349 155 G HA2 0.515 4.475 3.960 -0.000 0.000 0.294 155 G HA3 0.515 4.475 3.960 -0.000 0.000 0.294 155 G C -1.578 173.450 174.900 0.215 0.000 1.380 155 G CA -0.510 44.676 45.100 0.144 0.000 0.811 155 G HN 0.093 nan 8.290 nan 0.000 0.519 156 A N -0.512 122.407 122.820 0.165 0.000 2.545 156 A HA 0.462 4.782 4.320 -0.000 0.000 0.253 156 A C 0.466 178.079 177.584 0.048 0.000 1.074 156 A CA 0.900 52.922 52.037 -0.025 0.000 0.760 156 A CB -0.976 18.057 19.000 0.055 0.000 1.005 156 A HN 1.802 nan 8.150 nan 0.000 0.506 157 Y N -1.010 119.339 120.300 0.081 0.000 4.079 157 Y HA -0.238 4.312 4.550 -0.000 0.000 0.223 157 Y C -0.306 175.458 175.900 -0.226 0.000 1.155 157 Y CA 1.361 59.411 58.100 -0.084 0.000 1.805 157 Y CB -2.850 35.493 38.460 -0.196 0.000 1.571 157 Y HN 0.597 nan 8.280 nan 0.000 0.654 158 F N -0.196 119.782 119.950 0.047 0.000 2.499 158 F HA 0.607 5.134 4.527 -0.000 0.000 0.333 158 F C 0.394 176.152 175.800 -0.071 0.000 1.138 158 F CA -0.338 57.666 58.000 0.006 0.000 0.945 158 F CB 1.919 40.924 39.000 0.009 0.000 1.181 158 F HN -0.011 nan 8.300 nan 0.000 0.435 159 T N -0.899 113.643 114.554 -0.021 0.000 2.838 159 T HA 0.665 5.015 4.350 -0.000 0.000 0.292 159 T C 0.477 174.902 174.700 -0.458 0.000 1.113 159 T CA -0.492 61.375 62.100 -0.388 0.000 1.008 159 T CB 1.757 70.241 68.868 -0.641 0.000 1.259 159 T HN 0.469 nan 8.240 nan 0.000 0.520 160 A N 0.291 122.630 122.820 -0.801 0.000 2.235 160 A HA 0.351 4.671 4.320 -0.000 0.000 0.208 160 A C 0.913 178.337 177.584 -0.267 0.000 1.172 160 A CA -0.198 51.585 52.037 -0.424 0.000 0.786 160 A CB -0.982 17.831 19.000 -0.311 0.000 0.804 160 A HN 0.815 nan 8.150 nan 0.000 0.479 161 I N 0.226 120.614 120.570 -0.303 0.000 2.836 161 I HA 0.114 4.284 4.170 -0.000 0.000 0.285 161 I C 0.013 176.106 176.117 -0.040 0.000 1.174 161 I CA -0.111 61.157 61.300 -0.053 0.000 1.405 161 I CB 0.610 38.628 38.000 0.030 0.000 1.385 161 I HN 0.208 nan 8.210 nan 0.000 0.594 162 E N 6.818 127.016 120.200 -0.004 0.000 2.281 162 E HA 0.477 4.827 4.350 -0.000 0.000 0.257 162 E C -2.391 174.207 176.600 -0.002 0.000 0.971 162 E CA -1.921 54.475 56.400 -0.005 0.000 0.839 162 E CB 0.697 30.397 29.700 -0.000 0.000 1.238 162 E HN 0.330 nan 8.360 nan 0.000 0.412 163 P HA 0.112 nan 4.420 nan 0.000 0.271 163 P C 0.505 177.799 177.300 -0.011 0.000 1.226 163 P CA 0.531 63.626 63.100 -0.009 0.000 0.765 163 P CB 0.317 32.012 31.700 -0.009 0.000 0.835 164 G N 2.040 110.831 108.800 -0.016 0.000 2.157 164 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.248 164 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.248 164 G C -0.069 174.823 174.900 -0.013 0.000 0.979 164 G CA -0.255 44.832 45.100 -0.022 0.000 0.650 164 G HN 0.565 nan 8.290 nan 0.000 0.529 165 E N -0.366 119.833 120.200 -0.002 0.000 2.242 165 E HA 0.677 5.027 4.350 -0.000 0.000 0.275 165 E C 0.084 176.691 176.600 0.011 0.000 1.002 165 E CA -0.646 55.760 56.400 0.009 0.000 0.841 165 E CB 1.511 31.227 29.700 0.027 0.000 1.109 165 E HN 0.250 nan 8.360 nan 0.000 0.394 166 L N 2.774 124.002 121.223 0.007 0.000 2.334 166 L HA 0.393 4.733 4.340 -0.000 0.000 0.276 166 L C -0.342 176.531 176.870 0.005 0.000 1.014 166 L CA -0.902 53.940 54.840 0.004 0.000 0.815 166 L CB 1.395 43.448 42.059 -0.009 0.000 1.268 166 L HN 0.379 nan 8.230 nan 0.000 0.428 167 L N 2.375 123.592 121.223 -0.009 0.000 2.369 167 L HA 0.114 4.454 4.340 -0.000 0.000 0.279 167 L C 1.156 177.991 176.870 -0.058 0.000 1.108 167 L CA 0.067 54.875 54.840 -0.053 0.000 0.852 167 L CB 1.010 42.984 42.059 -0.142 0.000 1.169 167 L HN 0.870 nan 8.230 nan 0.000 0.452 168 T N 1.127 115.656 114.554 -0.042 0.000 3.023 168 T HA 0.497 4.847 4.350 -0.000 0.000 0.249 168 T C 0.439 175.116 174.700 -0.037 0.000 1.050 168 T CA 0.324 62.404 62.100 -0.032 0.000 1.088 168 T CB 0.393 69.251 68.868 -0.016 0.000 0.946 168 T HN 0.625 nan 8.240 nan 0.000 0.480 169 A N 0.368 123.162 122.820 -0.043 0.000 2.608 169 A HA 0.698 5.018 4.320 -0.000 0.000 0.292 169 A C -1.773 175.794 177.584 -0.027 0.000 1.066 169 A CA -0.996 51.022 52.037 -0.033 0.000 0.676 169 A CB 0.901 19.894 19.000 -0.010 0.000 1.277 169 A HN 0.356 nan 8.150 nan 0.000 0.413 170 I N 1.165 121.727 120.570 -0.014 0.000 2.389 170 I HA 0.484 4.654 4.170 -0.000 0.000 0.288 170 I C 0.226 176.368 176.117 0.040 0.000 0.999 170 I CA -0.428 60.899 61.300 0.044 0.000 1.129 170 I CB 1.791 39.804 38.000 0.021 0.000 1.288 170 I HN 0.711 nan 8.210 nan 0.000 0.444 171 R N 7.580 128.108 120.500 0.048 0.000 2.246 171 R HA 0.639 4.979 4.340 -0.000 0.000 0.332 171 R C -1.357 174.941 176.300 -0.004 0.000 0.974 171 R CA -0.440 55.669 56.100 0.015 0.000 0.837 171 R CB 0.850 31.154 30.300 0.005 0.000 1.145 171 R HN 0.616 nan 8.270 nan 0.000 0.467 172 I N 6.854 127.416 120.570 -0.012 0.000 2.389 172 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 172 I C -2.184 173.905 176.117 -0.047 0.000 0.999 172 I CA -2.806 58.474 61.300 -0.034 0.000 1.129 172 I CB 2.190 40.170 38.000 -0.034 0.000 1.288 172 I HN 0.416 nan 8.210 nan 0.000 0.444 173 P HA 0.044 nan 4.420 nan 0.000 0.268 173 P C -0.446 176.802 177.300 -0.086 0.000 1.204 173 P CA -0.138 62.924 63.100 -0.064 0.000 0.768 173 P CB 0.614 32.272 31.700 -0.070 0.000 0.842 174 V N 6.746 126.613 119.914 -0.078 0.000 2.427 174 V HA 0.169 4.289 4.120 -0.000 0.000 0.268 174 V C -1.694 174.315 176.094 -0.141 0.000 1.046 174 V CA -1.319 60.917 62.300 -0.108 0.000 0.970 174 V CB 0.256 32.037 31.823 -0.070 0.000 1.001 174 V HN 0.586 nan 8.190 nan 0.000 0.476 175 P HA 0.224 nan 4.420 nan 0.000 0.271 175 P C -2.548 174.649 177.300 -0.172 0.000 1.233 175 P CA -1.011 61.889 63.100 -0.333 0.000 0.789 175 P CB -0.274 30.902 31.700 -0.875 0.000 0.951 176 P HA 0.025 nan 4.420 nan 0.000 0.268 176 P C -0.363 177.030 177.300 0.155 0.000 1.208 176 P CA 0.234 63.359 63.100 0.042 0.000 0.777 176 P CB -0.066 31.666 31.700 0.053 0.000 0.875 177 T N 2.054 116.673 114.554 0.109 0.000 2.891 177 T HA 0.245 4.595 4.350 -0.000 0.000 0.296 177 T C 1.429 176.196 174.700 0.112 0.000 1.025 177 T CA 1.640 63.805 62.100 0.109 0.000 1.149 177 T CB -0.550 68.353 68.868 0.059 0.000 1.007 177 T HN 0.852 nan 8.240 nan 0.000 0.528 178 G N 2.368 111.218 108.800 0.083 0.000 2.179 178 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 178 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 178 G C 0.192 175.124 174.900 0.053 0.000 0.977 178 G CA 0.320 45.446 45.100 0.043 0.000 0.641 178 G HN 1.223 nan 8.290 nan 0.000 0.533 179 H N 0.558 119.673 119.070 0.075 0.000 2.852 179 H HA 0.512 5.068 4.556 -0.000 0.000 0.362 179 H C 0.842 176.274 175.328 0.173 0.000 1.122 179 H CA 0.141 56.248 56.048 0.098 0.000 1.419 179 H CB 0.546 30.358 29.762 0.084 0.000 1.401 179 H HN 0.495 nan 8.280 nan 0.000 0.609 180 G N 1.379 110.269 108.800 0.151 0.000 2.448 180 G HA2 0.441 4.401 3.960 -0.000 0.000 0.285 180 G HA3 0.441 4.401 3.960 -0.000 0.000 0.285 180 G C -1.441 173.617 174.900 0.263 0.000 1.176 180 G CA -0.502 44.637 45.100 0.064 0.000 0.852 180 G HN 0.822 nan 8.290 nan 0.000 0.530 181 Y N -2.186 118.134 120.300 0.033 0.000 2.592 181 Y HA 0.784 5.334 4.550 -0.000 0.000 0.334 181 Y C -0.473 175.461 175.900 0.056 0.000 1.136 181 Y CA -1.583 56.572 58.100 0.092 0.000 1.042 181 Y CB 1.065 39.601 38.460 0.126 0.000 1.325 181 Y HN 1.182 nan 8.280 nan 0.000 0.457 182 A N 1.566 124.492 122.820 0.176 0.000 2.594 182 A HA 0.614 4.934 4.320 -0.000 0.000 0.296 182 A C -2.804 174.903 177.584 0.206 0.000 1.056 182 A CA -0.738 51.367 52.037 0.112 0.000 0.693 182 A CB 1.203 20.196 19.000 -0.012 0.000 1.278 182 A HN 1.064 nan 8.150 nan 0.000 0.408 183 Y N 0.751 121.096 120.300 0.075 0.000 2.326 183 Y HA 0.643 5.193 4.550 -0.000 0.000 0.329 183 Y C -0.299 175.618 175.900 0.029 0.000 0.973 183 Y CA -0.307 57.825 58.100 0.054 0.000 1.162 183 Y CB 1.729 40.224 38.460 0.059 0.000 1.147 183 Y HN 0.781 nan 8.280 nan 0.000 0.456 184 E N 5.419 125.449 120.200 -0.283 0.000 2.155 184 E HA 0.346 4.696 4.350 -0.000 0.000 0.264 184 E C -1.605 174.854 176.600 -0.235 0.000 0.886 184 E CA -0.693 55.611 56.400 -0.159 0.000 0.752 184 E CB 1.012 30.636 29.700 -0.126 0.000 1.133 184 E HN 0.559 nan 8.360 nan 0.000 0.414 185 K N 4.377 124.731 120.400 -0.077 0.000 2.324 185 K HA 0.491 4.811 4.320 -0.000 0.000 0.253 185 K C -1.592 175.004 176.600 -0.006 0.000 0.932 185 K CA -1.035 55.233 56.287 -0.030 0.000 0.799 185 K CB 1.006 33.582 32.500 0.127 0.000 1.154 185 K HN 0.449 nan 8.250 nan 0.000 0.425 186 L N 5.106 126.321 121.223 -0.013 0.000 2.313 186 L HA 0.515 4.855 4.340 -0.000 0.000 0.283 186 L C -1.204 175.686 176.870 0.032 0.000 1.013 186 L CA 0.169 55.012 54.840 0.005 0.000 0.816 186 L CB 0.842 42.888 42.059 -0.023 0.000 1.236 186 L HN 0.759 nan 8.230 nan 0.000 0.419 187 K N 3.081 123.509 120.400 0.046 0.000 2.522 187 K HA 0.551 4.871 4.320 -0.000 0.000 0.275 187 K C -0.207 176.425 176.600 0.054 0.000 1.006 187 K CA -0.896 55.424 56.287 0.054 0.000 0.890 187 K CB 1.520 34.045 32.500 0.041 0.000 1.475 187 K HN 0.429 nan 8.250 nan 0.000 0.441 188 R N 0.148 120.680 120.500 0.054 0.000 2.119 188 R HA 0.030 4.370 4.340 -0.000 0.000 0.222 188 R C -0.029 176.290 176.300 0.031 0.000 1.088 188 R CA 1.262 57.391 56.100 0.048 0.000 0.984 188 R CB -0.040 30.291 30.300 0.052 0.000 0.884 188 R HN 0.720 nan 8.270 nan 0.000 0.447 189 K N -0.961 119.451 120.400 0.020 0.000 2.711 189 K HA 0.193 4.513 4.320 -0.000 0.000 0.294 189 K C -0.950 175.648 176.600 -0.002 0.000 1.037 189 K CA -0.960 55.333 56.287 0.011 0.000 0.858 189 K CB 0.715 33.221 32.500 0.010 0.000 1.521 189 K HN -0.295 nan 8.250 nan 0.000 0.386 190 I N 1.605 122.173 120.570 -0.004 0.000 2.989 190 I HA -0.092 4.078 4.170 -0.000 0.000 0.311 190 I C 1.563 177.658 176.117 -0.036 0.000 1.221 190 I CA 2.560 63.851 61.300 -0.015 0.000 1.449 190 I CB -0.623 37.373 38.000 -0.007 0.000 1.325 190 I HN 1.096 nan 8.210 nan 0.000 0.557 191 G N 4.952 113.713 108.800 -0.066 0.000 2.241 191 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 191 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 191 G C 0.234 174.996 174.900 -0.230 0.000 0.998 191 G CA 0.293 45.320 45.100 -0.122 0.000 0.621 191 G HN 0.622 nan 8.290 nan 0.000 0.519 192 D N 0.471 120.780 120.400 -0.153 0.000 2.389 192 D HA 0.453 5.093 4.640 -0.000 0.000 0.247 192 D C 0.740 176.919 176.300 -0.202 0.000 1.128 192 D CA -0.344 53.561 54.000 -0.158 0.000 0.884 192 D CB 0.090 40.878 40.800 -0.021 0.000 1.194 192 D HN 0.309 nan 8.370 nan 0.000 0.441 193 Y N 1.185 121.519 120.300 0.057 0.000 2.550 193 Y HA 0.283 4.833 4.550 -0.000 0.000 0.343 193 Y C 1.139 177.072 175.900 0.055 0.000 1.245 193 Y CA -0.577 57.558 58.100 0.058 0.000 1.462 193 Y CB 0.412 38.905 38.460 0.056 0.000 1.340 193 Y HN 0.381 nan 8.280 nan 0.000 0.604 194 A N 1.917 124.860 122.820 0.205 0.000 2.477 194 A HA 0.096 4.416 4.320 -0.000 0.000 0.246 194 A C 1.233 178.876 177.584 0.098 0.000 1.078 194 A CA 0.001 52.111 52.037 0.121 0.000 0.770 194 A CB -0.096 18.965 19.000 0.101 0.000 1.011 194 A HN 0.947 nan 8.150 nan 0.000 0.494 195 T N 1.381 115.977 114.554 0.070 0.000 2.720 195 T HA 0.182 4.532 4.350 -0.000 0.000 0.268 195 T C 0.846 175.533 174.700 -0.022 0.000 1.037 195 T CA 1.983 64.109 62.100 0.042 0.000 1.144 195 T CB -0.202 68.697 68.868 0.051 0.000 0.864 195 T HN 1.460 nan 8.240 nan 0.000 0.444 196 A N -0.587 122.207 122.820 -0.043 0.000 2.605 196 A HA 0.790 5.110 4.320 -0.000 0.000 0.294 196 A C -1.482 176.056 177.584 -0.077 0.000 1.062 196 A CA -0.335 51.661 52.037 -0.069 0.000 0.682 196 A CB 1.114 20.038 19.000 -0.126 0.000 1.278 196 A HN 0.511 nan 8.150 nan 0.000 0.410 197 A N -0.061 122.698 122.820 -0.103 0.000 2.556 197 A HA 1.028 5.348 4.320 -0.000 0.000 0.294 197 A C -0.462 176.946 177.584 -0.293 0.000 1.091 197 A CA -0.040 51.858 52.037 -0.231 0.000 0.704 197 A CB 1.448 20.295 19.000 -0.255 0.000 1.300 197 A HN 2.613 nan 8.150 nan 0.000 0.406 198 A N 0.098 122.660 122.820 -0.430 0.000 2.393 198 A HA 0.862 5.182 4.320 -0.000 0.000 0.306 198 A C -0.219 177.127 177.584 -0.396 0.000 1.050 198 A CA 0.075 51.932 52.037 -0.300 0.000 0.724 198 A CB 1.307 20.203 19.000 -0.172 0.000 1.248 198 A HN 2.395 nan 8.150 nan 0.000 0.424 199 A N 1.476 124.221 122.820 -0.125 0.000 2.304 199 A HA 0.738 5.058 4.320 -0.000 0.000 0.323 199 A C -0.774 176.870 177.584 0.099 0.000 1.195 199 A CA -0.466 51.635 52.037 0.105 0.000 0.826 199 A CB 0.926 20.113 19.000 0.311 0.000 1.184 199 A HN 1.305 nan 8.150 nan 0.000 0.496 200 V N 2.708 122.695 119.914 0.122 0.000 2.760 200 V HA 0.567 4.687 4.120 -0.000 0.000 0.309 200 V C -0.689 175.504 176.094 0.165 0.000 1.077 200 V CA -0.488 61.880 62.300 0.112 0.000 0.910 200 V CB 1.862 33.719 31.823 0.057 0.000 1.008 200 V HN 0.718 nan 8.190 nan 0.000 0.424 201 V N 5.715 125.724 119.914 0.159 0.000 2.709 201 V HA 0.763 4.883 4.120 -0.000 0.000 0.308 201 V C -0.919 175.263 176.094 0.145 0.000 1.062 201 V CA -0.543 61.873 62.300 0.193 0.000 0.901 201 V CB 1.879 33.794 31.823 0.153 0.000 1.003 201 V HN 0.845 nan 8.190 nan 0.000 0.425 202 L N 2.191 123.511 121.223 0.162 0.000 2.540 202 L HA 1.025 5.365 4.340 -0.000 0.000 0.256 202 L C -0.394 176.554 176.870 0.129 0.000 1.001 202 L CA -0.442 54.465 54.840 0.113 0.000 0.843 202 L CB 2.077 44.181 42.059 0.075 0.000 1.436 202 L HN 0.689 nan 8.230 nan 0.000 0.410 203 T N -0.960 113.650 114.554 0.093 0.000 2.908 203 T HA 0.883 5.233 4.350 -0.000 0.000 0.290 203 T C -0.387 174.346 174.700 0.055 0.000 1.034 203 T CA -0.805 61.347 62.100 0.087 0.000 1.010 203 T CB 1.708 70.625 68.868 0.082 0.000 1.068 203 T HN 0.676 nan 8.240 nan 0.000 0.481 204 M N 1.689 121.316 119.600 0.045 0.000 2.644 204 M HA 0.710 5.190 4.480 -0.000 0.000 0.304 204 M C -0.513 175.802 176.300 0.025 0.000 1.215 204 M CA -0.775 54.542 55.300 0.029 0.000 0.871 204 M CB 2.018 34.630 32.600 0.020 0.000 1.740 204 M HN 0.874 nan 8.290 nan 0.000 0.464 205 S N -0.524 115.187 115.700 0.018 0.000 2.543 205 S HA 0.604 5.074 4.470 -0.000 0.000 0.271 205 S C 0.309 174.915 174.600 0.011 0.000 1.148 205 S CA 0.441 58.650 58.200 0.015 0.000 0.914 205 S CB 1.334 64.544 63.200 0.016 0.000 1.096 205 S HN 1.209 nan 8.310 nan 0.000 0.471 206 G N 2.422 111.227 108.800 0.008 0.000 2.258 206 G HA2 0.009 3.969 3.960 -0.000 0.000 0.274 206 G HA3 0.009 3.969 3.960 -0.000 0.000 0.274 206 G C 1.357 176.260 174.900 0.004 0.000 1.021 206 G CA 1.064 46.167 45.100 0.006 0.000 0.798 206 G HN 2.279 nan 8.290 nan 0.000 0.507 207 G N -2.111 106.691 108.800 0.004 0.000 2.157 207 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.248 207 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.248 207 G C 0.205 175.106 174.900 0.002 0.000 0.979 207 G CA 1.198 46.298 45.100 0.001 0.000 0.650 207 G HN 1.130 nan 8.290 nan 0.000 0.529 208 K N -0.246 120.157 120.400 0.005 0.000 2.316 208 K HA 0.648 4.968 4.320 -0.000 0.000 0.251 208 K C 0.157 176.762 176.600 0.010 0.000 0.934 208 K CA -0.563 55.727 56.287 0.005 0.000 0.802 208 K CB 1.580 34.083 32.500 0.005 0.000 1.171 208 K HN 0.431 nan 8.250 nan 0.000 0.426 209 C N 3.830 123.136 119.300 0.009 0.000 2.629 209 C HA 0.236 4.696 4.460 -0.000 0.000 0.410 209 C C 1.403 176.404 174.990 0.018 0.000 1.339 209 C CA -0.382 58.645 59.018 0.015 0.000 1.810 209 C CB -0.934 26.814 27.740 0.013 0.000 2.549 209 C HN 0.661 nan 8.230 nan 0.000 0.589 210 V N 4.562 124.491 119.914 0.025 0.000 2.672 210 V HA 0.177 4.297 4.120 -0.000 0.000 0.242 210 V C 1.263 177.376 176.094 0.030 0.000 1.059 210 V CA 1.628 63.944 62.300 0.025 0.000 1.081 210 V CB -0.241 31.599 31.823 0.027 0.000 0.752 210 V HN 0.990 nan 8.190 nan 0.000 0.472 211 T N -1.508 113.070 114.554 0.039 0.000 2.903 211 T HA 0.847 5.197 4.350 -0.000 0.000 0.299 211 T C -0.897 173.836 174.700 0.055 0.000 1.093 211 T CA -0.144 61.984 62.100 0.047 0.000 1.002 211 T CB 2.530 71.427 68.868 0.049 0.000 1.127 211 T HN 0.566 nan 8.240 nan 0.000 0.488 212 A N 1.151 124.009 122.820 0.063 0.000 2.547 212 A HA 0.848 5.168 4.320 -0.000 0.000 0.297 212 A C -0.601 177.044 177.584 0.102 0.000 1.056 212 A CA -0.751 51.328 52.037 0.070 0.000 0.688 212 A CB 1.755 20.779 19.000 0.040 0.000 1.282 212 A HN 1.222 nan 8.150 nan 0.000 0.400 213 S N 0.944 116.723 115.700 0.132 0.000 2.540 213 S HA 0.812 5.282 4.470 -0.000 0.000 0.275 213 S C -1.360 173.350 174.600 0.182 0.000 1.123 213 S CA -0.431 57.905 58.200 0.226 0.000 0.907 213 S CB 0.682 64.058 63.200 0.294 0.000 1.081 213 S HN 0.657 nan 8.310 nan 0.000 0.476 214 I N 3.002 123.680 120.570 0.180 0.000 2.499 214 I HA 0.554 4.724 4.170 -0.000 0.000 0.288 214 I C 0.470 176.699 176.117 0.187 0.000 1.048 214 I CA -0.726 60.641 61.300 0.111 0.000 1.062 214 I CB 2.191 40.191 38.000 -0.001 0.000 1.238 214 I HN 0.715 nan 8.210 nan 0.000 0.426 215 G N 6.302 115.206 108.800 0.173 0.000 2.432 215 G HA2 0.836 4.796 3.960 -0.000 0.000 0.331 215 G HA3 0.836 4.796 3.960 -0.000 0.000 0.331 215 G C -1.138 173.805 174.900 0.071 0.000 1.170 215 G CA -0.578 44.626 45.100 0.173 0.000 0.943 215 G HN 0.429 nan 8.290 nan 0.000 0.483 216 L N 0.843 122.098 121.223 0.054 0.000 2.381 216 L HA 0.469 4.809 4.340 -0.000 0.000 0.274 216 L C -0.204 176.673 176.870 0.013 0.000 0.988 216 L CA -0.710 54.130 54.840 0.001 0.000 0.824 216 L CB 2.554 44.602 42.059 -0.019 0.000 1.263 216 L HN 0.368 nan 8.230 nan 0.000 0.410 217 T N 1.538 116.095 114.554 0.006 0.000 2.794 217 T HA 0.224 4.574 4.350 -0.000 0.000 0.280 217 T C 0.454 175.164 174.700 0.017 0.000 0.987 217 T CA -0.188 61.935 62.100 0.038 0.000 0.993 217 T CB 0.853 69.797 68.868 0.126 0.000 0.939 217 T HN 0.668 nan 8.240 nan 0.000 0.449 218 N N 1.565 120.271 118.700 0.010 0.000 2.754 218 N HA -0.154 4.586 4.740 -0.000 0.000 0.248 218 N C 0.228 175.737 175.510 -0.001 0.000 1.093 218 N CA 1.081 54.136 53.050 0.008 0.000 0.699 218 N CB -1.200 37.316 38.487 0.048 0.000 1.016 218 N HN 0.554 nan 8.380 nan 0.000 0.552 219 V N -3.731 116.175 119.914 -0.013 0.000 2.991 219 V HA 0.917 5.037 4.120 -0.000 0.000 0.355 219 V C 0.492 176.578 176.094 -0.013 0.000 1.384 219 V CA 0.339 62.628 62.300 -0.018 0.000 1.171 219 V CB 0.289 32.091 31.823 -0.036 0.000 1.190 219 V HN 0.557 nan 8.190 nan 0.000 0.540 220 A N 1.408 124.221 122.820 -0.010 0.000 2.467 220 A HA 0.507 4.827 4.320 -0.000 0.000 0.301 220 A C 0.384 177.963 177.584 -0.009 0.000 1.126 220 A CA -0.100 51.934 52.037 -0.005 0.000 0.632 220 A CB 0.230 19.229 19.000 -0.001 0.000 1.331 220 A HN 0.410 nan 8.150 nan 0.000 0.482 221 N N -0.953 117.747 118.700 -0.001 0.000 2.461 221 N HA 0.089 4.829 4.740 -0.000 0.000 0.188 221 N C 0.347 175.852 175.510 -0.008 0.000 1.134 221 N CA 1.100 54.149 53.050 -0.001 0.000 0.878 221 N CB 0.023 38.522 38.487 0.019 0.000 0.972 221 N HN 0.808 nan 8.380 nan 0.000 0.456 222 T N -2.901 111.649 114.554 -0.007 0.000 2.883 222 T HA 0.427 4.777 4.350 -0.000 0.000 0.296 222 T C -3.077 171.584 174.700 -0.065 0.000 1.117 222 T CA -2.068 60.020 62.100 -0.020 0.000 1.006 222 T CB 1.972 70.877 68.868 0.062 0.000 1.191 222 T HN -0.154 nan 8.240 nan 0.000 0.508 223 P HA 0.207 nan 4.420 nan 0.000 0.269 223 P C -0.969 176.327 177.300 -0.007 0.000 1.205 223 P CA -0.221 62.810 63.100 -0.115 0.000 0.780 223 P CB 0.498 32.042 31.700 -0.260 0.000 0.858 224 L N 0.934 122.181 121.223 0.040 0.000 2.386 224 L HA 0.455 4.795 4.340 -0.000 0.000 0.271 224 L C -0.446 176.530 176.870 0.177 0.000 0.993 224 L CA -0.804 54.092 54.840 0.094 0.000 0.819 224 L CB 2.035 44.121 42.059 0.044 0.000 1.294 224 L HN 0.433 nan 8.230 nan 0.000 0.414 225 W N 3.155 124.459 121.300 0.007 0.000 2.316 225 W HA 0.593 5.253 4.660 -0.000 0.000 0.308 225 W C -0.122 176.398 176.519 0.002 0.000 1.106 225 W CA -1.108 56.242 57.345 0.008 0.000 1.262 225 W CB 1.365 30.834 29.460 0.015 0.000 1.233 225 W HN 0.517 nan 8.180 nan 0.000 0.447 226 A N 5.703 128.325 122.820 -0.330 0.000 3.056 226 A HA 0.121 4.441 4.320 -0.000 0.000 0.274 226 A C 1.411 178.592 177.584 -0.671 0.000 1.661 226 A CA -0.073 51.739 52.037 -0.376 0.000 1.363 226 A CB -0.543 18.344 19.000 -0.188 0.000 1.139 226 A HN 0.880 nan 8.150 nan 0.000 0.598 227 E N 1.172 120.770 120.200 -1.003 0.000 2.038 227 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 227 E C 1.415 177.689 176.600 -0.542 0.000 1.000 227 E CA 1.888 57.579 56.400 -1.181 0.000 0.803 227 E CB -0.005 28.988 29.700 -1.177 0.000 0.750 227 E HN 0.807 nan 8.360 nan 0.000 0.448 228 E N -0.138 119.846 120.200 -0.359 0.000 2.153 228 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 228 E C 2.025 178.523 176.600 -0.169 0.000 0.988 228 E CA 0.739 57.013 56.400 -0.210 0.000 0.811 228 E CB -0.106 29.503 29.700 -0.152 0.000 0.746 228 E HN 0.362 nan 8.360 nan 0.000 0.466 229 A N 1.325 124.035 122.820 -0.184 0.000 1.930 229 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 229 A C 2.417 179.934 177.584 -0.112 0.000 1.175 229 A CA 1.592 53.551 52.037 -0.130 0.000 0.627 229 A CB -0.897 18.029 19.000 -0.123 0.000 0.815 229 A HN 0.343 nan 8.150 nan 0.000 0.443 230 G N -0.271 108.441 108.800 -0.145 0.000 2.402 230 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.216 230 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.216 230 G C 1.613 176.479 174.900 -0.057 0.000 1.162 230 G CA 1.156 46.207 45.100 -0.081 0.000 0.777 230 G HN 0.586 nan 8.290 nan 0.000 0.539 231 K N -0.029 120.320 120.400 -0.085 0.000 2.097 231 K HA 0.018 4.338 4.320 -0.000 0.000 0.206 231 K C 2.251 178.827 176.600 -0.040 0.000 1.049 231 K CA 1.104 57.359 56.287 -0.052 0.000 0.933 231 K CB -0.294 32.166 32.500 -0.067 0.000 0.717 231 K HN 0.127 nan 8.250 nan 0.000 0.442 232 V N 1.085 120.968 119.914 -0.051 0.000 3.217 232 V HA -0.067 4.053 4.120 -0.000 0.000 0.264 232 V C 1.642 177.720 176.094 -0.028 0.000 1.135 232 V CA 0.982 63.259 62.300 -0.039 0.000 1.142 232 V CB -0.167 31.629 31.823 -0.045 0.000 0.754 232 V HN 0.331 nan 8.190 nan 0.000 0.484 233 L N -0.544 120.663 121.223 -0.025 0.000 2.179 233 L HA 0.070 4.410 4.340 -0.000 0.000 0.208 233 L C 0.987 177.853 176.870 -0.006 0.000 1.096 233 L CA 0.226 55.057 54.840 -0.015 0.000 0.779 233 L CB -0.187 41.865 42.059 -0.011 0.000 0.922 233 L HN 0.070 nan 8.230 nan 0.000 0.443 234 V N 1.139 121.051 119.914 -0.004 0.000 2.540 234 V HA 0.197 4.317 4.120 -0.000 0.000 0.297 234 V C 1.277 177.372 176.094 0.001 0.000 1.024 234 V CA 1.129 63.431 62.300 0.004 0.000 1.105 234 V CB 0.332 32.159 31.823 0.008 0.000 0.938 234 V HN 0.639 nan 8.190 nan 0.000 0.482 235 G N 3.570 112.372 108.800 0.004 0.000 2.175 235 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 235 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 235 G C 0.301 175.201 174.900 -0.001 0.000 0.982 235 G CA 0.290 45.391 45.100 0.002 0.000 0.641 235 G HN 1.183 nan 8.290 nan 0.000 0.527 236 T N -2.725 111.828 114.554 -0.002 0.000 2.948 236 T HA 0.778 5.128 4.350 -0.000 0.000 0.285 236 T C 1.185 175.883 174.700 -0.003 0.000 1.019 236 T CA 0.380 62.477 62.100 -0.004 0.000 1.013 236 T CB 1.978 70.841 68.868 -0.008 0.000 1.117 236 T HN 1.403 nan 8.240 nan 0.000 0.533 237 A N 0.919 123.736 122.820 -0.005 0.000 2.302 237 A HA 0.453 4.773 4.320 -0.000 0.000 0.219 237 A C 1.234 178.813 177.584 -0.007 0.000 1.243 237 A CA -0.355 51.679 52.037 -0.005 0.000 0.856 237 A CB -1.222 17.774 19.000 -0.006 0.000 0.893 237 A HN 1.110 nan 8.150 nan 0.000 0.491 238 L N 0.378 121.596 121.223 -0.008 0.000 3.677 238 L HA -0.221 4.119 4.340 -0.000 0.000 0.464 238 L C -0.497 176.365 176.870 -0.013 0.000 1.278 238 L CA 0.576 55.410 54.840 -0.011 0.000 0.806 238 L CB -2.041 40.012 42.059 -0.010 0.000 1.610 238 L HN 0.764 nan 8.230 nan 0.000 0.867 239 D N -0.783 119.609 120.400 -0.013 0.000 2.494 239 D HA 0.309 4.949 4.640 -0.000 0.000 0.259 239 D C 1.037 177.328 176.300 -0.015 0.000 1.109 239 D CA -0.459 53.533 54.000 -0.013 0.000 1.040 239 D CB 0.747 41.540 40.800 -0.011 0.000 1.175 239 D HN 0.218 nan 8.370 nan 0.000 0.584 240 K N -0.396 119.995 120.400 -0.014 0.000 2.074 240 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 240 K C -1.082 175.509 176.600 -0.016 0.000 1.048 240 K CA 1.346 57.624 56.287 -0.015 0.000 0.926 240 K CB -1.314 31.178 32.500 -0.013 0.000 0.713 240 K HN 0.184 nan 8.250 nan 0.000 0.444 241 P HA -0.103 nan 4.420 nan 0.000 0.216 241 P C 1.216 178.506 177.300 -0.017 0.000 1.153 241 P CA 2.046 65.137 63.100 -0.015 0.000 0.848 241 P CB -0.104 31.588 31.700 -0.013 0.000 0.787 242 A N -0.305 122.505 122.820 -0.017 0.000 1.873 242 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 242 A C 2.168 179.738 177.584 -0.023 0.000 1.186 242 A CA 1.282 53.307 52.037 -0.019 0.000 0.616 242 A CB -1.547 17.443 19.000 -0.016 0.000 0.823 242 A HN 0.052 nan 8.150 nan 0.000 0.442 243 L N 0.084 121.293 121.223 -0.022 0.000 2.093 243 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 243 L C 1.803 178.656 176.870 -0.028 0.000 1.085 243 L CA 1.854 56.679 54.840 -0.026 0.000 0.755 243 L CB -1.483 40.561 42.059 -0.025 0.000 0.904 243 L HN 0.373 nan 8.230 nan 0.000 0.435 244 D N 0.067 120.452 120.400 -0.025 0.000 2.144 244 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 244 D C 2.180 178.463 176.300 -0.028 0.000 0.984 244 D CA 1.063 55.048 54.000 -0.025 0.000 0.834 244 D CB 0.092 40.880 40.800 -0.020 0.000 0.955 244 D HN 0.305 nan 8.370 nan 0.000 0.465 245 K N 0.522 120.905 120.400 -0.028 0.000 2.057 245 K HA -0.008 4.312 4.320 -0.000 0.000 0.206 245 K C 2.145 178.721 176.600 -0.040 0.000 1.050 245 K CA 1.095 57.363 56.287 -0.032 0.000 0.935 245 K CB -0.062 32.420 32.500 -0.030 0.000 0.715 245 K HN 0.025 nan 8.250 nan 0.000 0.439 246 A N 1.040 123.835 122.820 -0.042 0.000 1.930 246 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 246 A C 2.355 179.907 177.584 -0.054 0.000 1.175 246 A CA 1.193 53.199 52.037 -0.051 0.000 0.627 246 A CB -0.543 18.429 19.000 -0.047 0.000 0.815 246 A HN 0.061 nan 8.150 nan 0.000 0.443 247 V N -0.150 119.737 119.914 -0.046 0.000 2.358 247 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 247 V C 3.060 179.127 176.094 -0.046 0.000 1.047 247 V CA 1.857 64.129 62.300 -0.047 0.000 1.035 247 V CB -1.163 30.636 31.823 -0.041 0.000 0.658 247 V HN 0.615 nan 8.190 nan 0.000 0.452 248 A N -0.184 122.612 122.820 -0.041 0.000 1.883 248 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 248 A C 2.199 179.756 177.584 -0.046 0.000 1.186 248 A CA 1.985 53.998 52.037 -0.039 0.000 0.624 248 A CB -0.603 18.377 19.000 -0.034 0.000 0.822 248 A HN 0.500 nan 8.150 nan 0.000 0.444 249 L N -0.994 120.196 121.223 -0.054 0.000 2.141 249 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 249 L C 3.036 179.861 176.870 -0.075 0.000 1.094 249 L CA 0.929 55.729 54.840 -0.067 0.000 0.763 249 L CB -0.441 41.571 42.059 -0.078 0.000 0.908 249 L HN 0.457 nan 8.230 nan 0.000 0.437 250 A N -0.149 122.627 122.820 -0.074 0.000 1.872 250 A HA -0.171 4.149 4.320 -0.000 0.000 0.214 250 A C 2.157 179.705 177.584 -0.060 0.000 1.187 250 A CA 1.229 53.221 52.037 -0.074 0.000 0.614 250 A CB -0.363 18.593 19.000 -0.073 0.000 0.826 250 A HN 0.388 nan 8.150 nan 0.000 0.442 251 E N -0.046 120.122 120.200 -0.054 0.000 2.085 251 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 251 E C 2.227 178.804 176.600 -0.039 0.000 0.994 251 E CA 1.017 57.390 56.400 -0.046 0.000 0.801 251 E CB -0.317 29.358 29.700 -0.041 0.000 0.743 251 E HN 0.612 nan 8.360 nan 0.000 0.453 252 A N 1.542 124.338 122.820 -0.040 0.000 2.024 252 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 252 A C 2.216 179.780 177.584 -0.033 0.000 1.164 252 A CA 1.426 53.442 52.037 -0.035 0.000 0.643 252 A CB -0.809 18.168 19.000 -0.037 0.000 0.806 252 A HN 0.438 nan 8.150 nan 0.000 0.451 253 I N -2.227 118.319 120.570 -0.040 0.000 3.728 253 I HA 0.095 4.265 4.170 -0.000 0.000 0.307 253 I C 1.003 177.106 176.117 -0.024 0.000 1.276 253 I CA 0.479 61.759 61.300 -0.033 0.000 1.285 253 I CB -0.769 37.206 38.000 -0.042 0.000 1.038 253 I HN 0.191 nan 8.210 nan 0.000 0.445 254 T N 0.210 114.748 114.554 -0.027 0.000 2.860 254 T HA 0.608 4.958 4.350 -0.000 0.000 0.299 254 T C 0.203 174.894 174.700 -0.014 0.000 1.045 254 T CA -0.063 62.023 62.100 -0.022 0.000 1.071 254 T CB 1.697 70.547 68.868 -0.031 0.000 0.985 254 T HN 0.408 nan 8.240 nan 0.000 0.537 255 A N 2.385 125.199 122.820 -0.009 0.000 3.399 255 A HA 0.578 4.898 4.320 -0.000 0.000 0.262 255 A C -3.001 174.584 177.584 0.001 0.000 1.145 255 A CA -1.205 50.830 52.037 -0.003 0.000 0.916 255 A CB 0.125 19.125 19.000 -0.001 0.000 1.360 255 A HN 0.649 nan 8.150 nan 0.000 0.628 256 P HA 0.485 nan 4.420 nan 0.000 0.274 256 P C 0.364 177.674 177.300 0.017 0.000 1.246 256 P CA -0.134 62.970 63.100 0.006 0.000 0.795 256 P CB 0.846 32.548 31.700 0.002 0.000 1.006 257 A N 0.936 123.770 122.820 0.023 0.000 2.351 257 A HA 0.433 4.753 4.320 -0.000 0.000 0.257 257 A C -0.010 177.599 177.584 0.042 0.000 1.087 257 A CA 0.001 52.057 52.037 0.031 0.000 0.798 257 A CB -0.147 18.872 19.000 0.032 0.000 1.033 257 A HN 0.418 nan 8.150 nan 0.000 0.488 258 S N 1.351 117.077 115.700 0.043 0.000 2.461 258 S HA 0.500 4.970 4.470 -0.000 0.000 0.322 258 S C -0.671 173.959 174.600 0.049 0.000 1.063 258 S CA -0.511 57.719 58.200 0.050 0.000 1.120 258 S CB 0.439 63.664 63.200 0.042 0.000 0.968 258 S HN 0.847 nan 8.310 nan 0.000 0.467 259 D N 1.048 121.484 120.400 0.059 0.000 3.076 259 D HA 0.410 5.050 4.640 -0.000 0.000 0.301 259 D C 1.359 177.694 176.300 0.060 0.000 1.260 259 D CA -0.558 53.476 54.000 0.056 0.000 1.027 259 D CB -0.406 40.429 40.800 0.059 0.000 1.370 259 D HN 0.285 nan 8.370 nan 0.000 0.602 260 G N -0.922 107.914 108.800 0.060 0.000 2.501 260 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 260 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 260 G C 1.154 176.095 174.900 0.068 0.000 1.114 260 G CA 0.471 45.606 45.100 0.057 0.000 0.757 260 G HN 0.358 nan 8.290 nan 0.000 0.559 261 R N -0.228 120.328 120.500 0.092 0.000 2.299 261 R HA 0.351 4.691 4.340 -0.000 0.000 0.197 261 R C 1.177 177.580 176.300 0.171 0.000 0.971 261 R CA 0.428 56.604 56.100 0.127 0.000 1.030 261 R CB 0.056 30.436 30.300 0.133 0.000 0.932 261 R HN 0.410 nan 8.270 nan 0.000 0.477 262 G N 0.830 109.703 108.800 0.122 0.000 2.423 262 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.684 262 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.684 262 G C -3.072 171.910 174.900 0.137 0.000 1.309 262 G CA -1.214 43.956 45.100 0.117 0.000 0.950 262 G HN -0.135 nan 8.290 nan 0.000 0.587 263 P HA 0.498 nan 4.420 nan 0.000 0.278 263 P C 1.012 178.384 177.300 0.119 0.000 1.258 263 P CA 0.599 63.757 63.100 0.096 0.000 0.811 263 P CB 1.379 33.118 31.700 0.066 0.000 1.063 264 A N 1.826 124.690 122.820 0.074 0.000 1.978 264 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 264 A C 1.917 179.532 177.584 0.052 0.000 1.170 264 A CA 1.707 53.776 52.037 0.054 0.000 0.636 264 A CB -1.196 17.825 19.000 0.034 0.000 0.810 264 A HN 0.699 nan 8.150 nan 0.000 0.448 265 E N -1.083 119.157 120.200 0.067 0.000 2.150 265 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 265 E C 1.899 178.555 176.600 0.094 0.000 0.985 265 E CA 1.523 57.960 56.400 0.062 0.000 0.814 265 E CB -0.761 28.974 29.700 0.058 0.000 0.752 265 E HN 0.700 nan 8.360 nan 0.000 0.466 266 Y N 2.617 122.918 120.300 0.001 0.000 2.163 266 Y HA -0.070 4.480 4.550 -0.000 0.000 0.288 266 Y C 2.374 178.274 175.900 -0.000 0.000 1.136 266 Y CA 1.889 59.990 58.100 0.001 0.000 1.147 266 Y CB -0.246 38.216 38.460 0.004 0.000 0.987 266 Y HN -0.124 nan 8.280 nan 0.000 0.509 267 R N -0.809 119.623 120.500 -0.113 0.000 2.096 267 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 267 R C 2.206 178.405 176.300 -0.167 0.000 1.127 267 R CA 1.813 57.785 56.100 -0.213 0.000 0.968 267 R CB -0.744 29.521 30.300 -0.058 0.000 0.861 267 R HN 0.292 nan 8.270 nan 0.000 0.440 268 T N 1.240 115.741 114.554 -0.088 0.000 2.684 268 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 268 T C 1.693 176.337 174.700 -0.093 0.000 1.036 268 T CA 1.224 63.282 62.100 -0.070 0.000 1.148 268 T CB -0.025 68.823 68.868 -0.035 0.000 0.863 268 T HN 0.085 nan 8.240 nan 0.000 0.436 269 K N 0.823 121.165 120.400 -0.096 0.000 2.097 269 K HA 0.110 4.430 4.320 -0.000 0.000 0.206 269 K C 2.184 178.696 176.600 -0.147 0.000 1.049 269 K CA 0.881 57.115 56.287 -0.089 0.000 0.933 269 K CB -0.407 32.072 32.500 -0.036 0.000 0.717 269 K HN 0.339 nan 8.250 nan 0.000 0.442 270 M N 0.224 119.661 119.600 -0.272 0.000 2.229 270 M HA -0.017 4.463 4.480 -0.000 0.000 0.264 270 M C 2.217 178.409 176.300 -0.179 0.000 1.063 270 M CA 1.085 56.215 55.300 -0.283 0.000 1.114 270 M CB -1.198 31.111 32.600 -0.484 0.000 1.387 270 M HN 0.055 nan 8.290 nan 0.000 0.420 271 A N 0.508 123.237 122.820 -0.153 0.000 1.908 271 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 271 A C 2.459 179.984 177.584 -0.098 0.000 1.181 271 A CA 2.078 54.047 52.037 -0.114 0.000 0.627 271 A CB -1.421 17.524 19.000 -0.091 0.000 0.818 271 A HN 0.506 nan 8.150 nan 0.000 0.445 272 G N -0.855 107.891 108.800 -0.089 0.000 2.408 272 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.217 272 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.217 272 G C 1.482 176.340 174.900 -0.069 0.000 1.150 272 G CA 1.153 46.210 45.100 -0.072 0.000 0.776 272 G HN 0.325 nan 8.290 nan 0.000 0.542 273 V N 1.361 121.229 119.914 -0.077 0.000 2.358 273 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 273 V C 2.954 179.005 176.094 -0.071 0.000 1.047 273 V CA 1.558 63.819 62.300 -0.065 0.000 1.035 273 V CB -0.352 31.435 31.823 -0.060 0.000 0.658 273 V HN 0.243 nan 8.190 nan 0.000 0.452 274 M N -0.634 118.911 119.600 -0.091 0.000 2.108 274 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 274 M C 2.246 178.487 176.300 -0.097 0.000 1.066 274 M CA 1.762 57.000 55.300 -0.102 0.000 1.107 274 M CB -1.434 31.086 32.600 -0.133 0.000 1.356 274 M HN 0.385 nan 8.290 nan 0.000 0.406 275 L N 0.518 121.688 121.223 -0.089 0.000 2.012 275 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 275 L C 2.538 179.373 176.870 -0.058 0.000 1.073 275 L CA 1.935 56.731 54.840 -0.074 0.000 0.748 275 L CB -0.710 41.309 42.059 -0.067 0.000 0.891 275 L HN 0.218 nan 8.230 nan 0.000 0.431 276 R N -0.762 119.705 120.500 -0.054 0.000 2.094 276 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 276 R C 2.373 178.647 176.300 -0.043 0.000 1.137 276 R CA 2.084 58.158 56.100 -0.043 0.000 0.943 276 R CB -0.348 29.928 30.300 -0.039 0.000 0.850 276 R HN 0.425 nan 8.270 nan 0.000 0.433 277 R N -0.169 120.303 120.500 -0.048 0.000 2.092 277 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 277 R C 2.303 178.572 176.300 -0.050 0.000 1.119 277 R CA 1.205 57.278 56.100 -0.046 0.000 0.970 277 R CB -0.263 30.009 30.300 -0.046 0.000 0.864 277 R HN 0.214 nan 8.270 nan 0.000 0.440 278 A N 0.686 123.471 122.820 -0.058 0.000 1.898 278 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 278 A C 2.332 179.891 177.584 -0.042 0.000 1.181 278 A CA 1.194 53.199 52.037 -0.053 0.000 0.620 278 A CB -0.453 18.509 19.000 -0.063 0.000 0.819 278 A HN 0.099 nan 8.150 nan 0.000 0.442 279 V N 0.321 120.213 119.914 -0.037 0.000 2.343 279 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 279 V C 2.400 178.473 176.094 -0.036 0.000 1.051 279 V CA 2.259 64.543 62.300 -0.027 0.000 1.036 279 V CB -0.892 30.916 31.823 -0.024 0.000 0.654 279 V HN 0.634 nan 8.190 nan 0.000 0.451 280 E N -0.134 120.042 120.200 -0.040 0.000 2.085 280 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 280 E C 2.481 179.046 176.600 -0.058 0.000 0.994 280 E CA 1.249 57.623 56.400 -0.043 0.000 0.801 280 E CB -0.202 29.475 29.700 -0.038 0.000 0.743 280 E HN 0.533 nan 8.360 nan 0.000 0.453 281 R N 0.249 120.707 120.500 -0.070 0.000 2.090 281 R HA -0.033 4.307 4.340 -0.000 0.000 0.228 281 R C 2.380 178.591 176.300 -0.148 0.000 1.110 281 R CA 0.942 56.980 56.100 -0.103 0.000 0.973 281 R CB -0.223 30.016 30.300 -0.101 0.000 0.869 281 R HN 0.099 nan 8.270 nan 0.000 0.440 282 A N 1.627 124.374 122.820 -0.122 0.000 1.902 282 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 282 A C 2.075 179.604 177.584 -0.091 0.000 1.181 282 A CA 1.427 53.387 52.037 -0.128 0.000 0.623 282 A CB -0.355 18.623 19.000 -0.037 0.000 0.818 282 A HN 0.219 nan 8.150 nan 0.000 0.443 283 K N -0.185 120.180 120.400 -0.059 0.000 2.032 283 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 283 K C 2.163 178.730 176.600 -0.055 0.000 1.048 283 K CA 1.433 57.695 56.287 -0.041 0.000 0.927 283 K CB -0.383 32.097 32.500 -0.032 0.000 0.712 283 K HN 0.351 nan 8.250 nan 0.000 0.441 284 A N 1.274 124.051 122.820 -0.072 0.000 1.908 284 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 284 A C 2.120 179.650 177.584 -0.090 0.000 1.181 284 A CA 1.686 53.680 52.037 -0.072 0.000 0.627 284 A CB -0.496 18.459 19.000 -0.075 0.000 0.818 284 A HN 0.365 nan 8.150 nan 0.000 0.445 285 R N -0.293 120.120 120.500 -0.144 0.000 2.115 285 R HA 0.115 4.455 4.340 -0.000 0.000 0.230 285 R C 1.384 177.624 176.300 -0.100 0.000 1.111 285 R CA 0.555 56.548 56.100 -0.178 0.000 0.976 285 R CB -0.455 29.604 30.300 -0.401 0.000 0.870 285 R HN 0.552 nan 8.270 nan 0.000 0.445 286 A N 0.000 122.779 122.820 -0.068 0.000 2.254 286 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 286 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 286 A CB 0.000 19.003 19.000 0.006 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486