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 2wfk_1_D DATA FIRST_RESID 5 DATA SEQUENCE GGLPSLKSSF VLSESTVPGT NETVKTFLPY GSVINYYGYV KPGQAPDGLV DATA SEQUENCE DGNKKAYYLY VWIPAVIAEX GVRXISPTGE IGEPGDGDLV SDAFKAATPE DATA SEQUENCE EKSXPHWFDT WIRVERXSAI XPDQIAKAAK AKPVQKLDDD DDGDDTYKEE DATA SEQUENCE RHNKYNSLTR IXXXXXXXXX XXXXXIDTKK LLVRGLYRIS FTTYKPGEVK DATA SEQUENCE GSFVASVGLL FPPGIPGVSP LIHSNPEELQ KQAIAAEESL KKAAS 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 5 G C 0.000 174.924 174.900 0.040 0.000 0.946 5 G CA 0.000 45.117 45.100 0.029 0.000 0.502 6 G N 1.157 109.982 108.800 0.041 0.000 2.863 6 G HA2 -0.225 3.737 3.960 0.002 0.000 0.248 6 G HA3 -0.225 3.737 3.960 0.002 0.000 0.248 6 G C 0.998 175.930 174.900 0.053 0.000 1.155 6 G CA 1.642 46.773 45.100 0.051 0.000 0.752 6 G HN 1.232 nan 8.290 nan 0.000 0.666 7 L N 3.276 124.518 121.223 0.031 0.000 2.385 7 L HA 0.442 4.783 4.340 0.002 0.000 0.281 7 L C -1.831 175.059 176.870 0.034 0.000 1.106 7 L CA -1.759 53.083 54.840 0.004 0.000 0.856 7 L CB 0.565 42.621 42.059 -0.005 0.000 1.186 7 L HN 0.036 nan 8.230 nan 0.000 0.453 8 P HA 0.116 nan 4.420 nan 0.000 0.266 8 P C -0.539 176.788 177.300 0.044 0.000 1.195 8 P CA -0.040 63.100 63.100 0.068 0.000 0.768 8 P CB 0.460 32.222 31.700 0.104 0.000 0.838 9 S N 1.693 117.418 115.700 0.043 0.000 2.563 9 S HA 0.066 4.537 4.470 0.002 0.000 0.284 9 S C 0.133 174.759 174.600 0.043 0.000 1.331 9 S CA -0.203 58.023 58.200 0.043 0.000 1.047 9 S CB -0.030 63.196 63.200 0.044 0.000 0.859 9 S HN 0.357 nan 8.310 nan 0.000 0.514 10 L N 4.001 125.265 121.223 0.068 0.000 2.257 10 L HA 0.453 4.794 4.340 0.002 0.000 0.290 10 L C -0.423 176.541 176.870 0.158 0.000 1.044 10 L CA 0.225 55.127 54.840 0.102 0.000 0.810 10 L CB 0.138 42.265 42.059 0.114 0.000 1.193 10 L HN 0.518 nan 8.230 nan 0.000 0.425 11 K N 2.409 122.821 120.400 0.019 0.000 2.221 11 K HA 0.628 4.949 4.320 0.002 0.000 0.243 11 K C 0.004 176.338 176.600 -0.444 0.000 0.968 11 K CA -0.687 55.489 56.287 -0.186 0.000 0.846 11 K CB 1.584 33.995 32.500 -0.149 0.000 1.141 11 K HN 0.695 nan 8.250 nan 0.000 0.434 12 S N -0.378 114.757 115.700 -0.942 0.000 2.617 12 S HA -0.012 4.460 4.470 0.002 0.000 0.259 12 S C 0.911 175.372 174.600 -0.231 0.000 1.301 12 S CA -0.055 57.629 58.200 -0.860 0.000 0.984 12 S CB 0.872 63.441 63.200 -1.051 0.000 0.954 12 S HN 0.654 nan 8.310 nan 0.000 0.572 13 S N -0.520 115.211 115.700 0.051 0.000 2.634 13 S HA 0.266 4.738 4.470 0.002 0.000 0.221 13 S C -0.294 174.673 174.600 0.612 0.000 0.952 13 S CA -0.611 57.755 58.200 0.276 0.000 0.930 13 S CB -0.714 62.630 63.200 0.240 0.000 0.780 13 S HN 0.505 nan 8.310 nan 0.000 0.498 14 F N 2.372 122.427 119.950 0.175 0.000 2.445 14 F HA 0.410 4.938 4.527 0.002 0.000 0.359 14 F C 0.224 176.084 175.800 0.100 0.000 1.101 14 F CA -1.975 56.091 58.000 0.109 0.000 1.177 14 F CB 0.653 39.668 39.000 0.024 0.000 1.110 14 F HN -0.097 nan 8.300 nan 0.000 0.522 15 V N 6.392 126.352 119.914 0.076 0.000 2.406 15 V HA 0.159 4.280 4.120 0.002 0.000 0.272 15 V C 1.007 177.024 176.094 -0.128 0.000 1.043 15 V CA -0.226 61.947 62.300 -0.212 0.000 0.915 15 V CB 1.150 32.806 31.823 -0.278 0.000 0.988 15 V HN 0.756 nan 8.190 nan 0.000 0.466 16 L N 3.017 124.157 121.223 -0.139 0.000 2.200 16 L HA 0.195 4.537 4.340 0.002 0.000 0.200 16 L C 1.182 177.992 176.870 -0.100 0.000 1.072 16 L CA 0.924 55.717 54.840 -0.079 0.000 0.787 16 L CB 0.214 42.246 42.059 -0.046 0.000 0.957 16 L HN 0.679 nan 8.230 nan 0.000 0.459 17 S N -0.767 114.848 115.700 -0.143 0.000 2.570 17 S HA 0.534 5.005 4.470 0.002 0.000 0.286 17 S C -1.103 173.407 174.600 -0.151 0.000 1.099 17 S CA -0.530 57.599 58.200 -0.118 0.000 0.913 17 S CB 2.126 65.272 63.200 -0.089 0.000 1.085 17 S HN 0.192 nan 8.310 nan 0.000 0.480 18 E N 0.725 120.859 120.200 -0.109 0.000 2.335 18 E HA 0.572 4.923 4.350 0.002 0.000 0.280 18 E C -1.976 174.585 176.600 -0.066 0.000 0.918 18 E CA -0.502 55.837 56.400 -0.102 0.000 0.765 18 E CB 1.829 31.466 29.700 -0.105 0.000 1.218 18 E HN 0.742 nan 8.360 nan 0.000 0.425 19 S N 1.555 117.222 115.700 -0.054 0.000 2.592 19 S HA 0.407 4.878 4.470 0.002 0.000 0.275 19 S C -0.777 173.805 174.600 -0.029 0.000 1.169 19 S CA -0.882 57.296 58.200 -0.038 0.000 0.958 19 S CB 1.594 64.774 63.200 -0.033 0.000 1.095 19 S HN 0.284 nan 8.310 nan 0.000 0.471 20 T N 2.479 117.019 114.554 -0.024 0.000 2.922 20 T HA 0.507 4.858 4.350 0.002 0.000 0.285 20 T C -0.090 174.601 174.700 -0.014 0.000 1.005 20 T CA -0.509 61.581 62.100 -0.018 0.000 1.061 20 T CB 1.135 69.994 68.868 -0.015 0.000 1.007 20 T HN 0.655 nan 8.240 nan 0.000 0.502 21 V N 5.549 125.456 119.914 -0.011 0.000 2.348 21 V HA 0.250 4.371 4.120 0.002 0.000 0.270 21 V C -2.083 174.005 176.094 -0.009 0.000 1.037 21 V CA -1.924 60.370 62.300 -0.010 0.000 0.872 21 V CB 0.545 32.363 31.823 -0.008 0.000 1.002 21 V HN 0.727 nan 8.190 nan 0.000 0.464 22 P HA 0.220 nan 4.420 nan 0.000 0.264 22 P C 0.849 178.144 177.300 -0.007 0.000 1.193 22 P CA 0.955 64.050 63.100 -0.008 0.000 0.763 22 P CB 0.574 32.269 31.700 -0.008 0.000 0.810 23 G N 1.380 110.176 108.800 -0.007 0.000 2.171 23 G HA2 -0.126 3.835 3.960 0.002 0.000 0.238 23 G HA3 -0.126 3.835 3.960 0.002 0.000 0.238 23 G C 0.185 175.081 174.900 -0.007 0.000 1.039 23 G CA 0.235 45.331 45.100 -0.007 0.000 0.759 23 G HN 0.889 nan 8.290 nan 0.000 0.501 24 T N -4.586 109.964 114.554 -0.007 0.000 2.645 24 T HA 0.548 4.899 4.350 0.002 0.000 0.300 24 T C 0.723 175.419 174.700 -0.006 0.000 1.210 24 T CA 0.222 62.318 62.100 -0.007 0.000 1.034 24 T CB 0.858 69.722 68.868 -0.007 0.000 1.537 24 T HN -0.073 nan 8.240 nan 0.000 0.492 25 N N 0.257 118.954 118.700 -0.006 0.000 2.409 25 N HA 0.191 4.932 4.740 0.002 0.000 0.179 25 N C -0.045 175.463 175.510 -0.004 0.000 1.032 25 N CA 0.663 53.710 53.050 -0.006 0.000 0.898 25 N CB -0.032 38.451 38.487 -0.007 0.000 0.971 25 N HN 0.556 nan 8.380 nan 0.000 0.441 26 E N -1.256 118.942 120.200 -0.004 0.000 2.222 26 E HA 0.435 4.786 4.350 0.002 0.000 0.267 26 E C -0.478 176.120 176.600 -0.003 0.000 0.963 26 E CA -0.558 55.840 56.400 -0.002 0.000 0.837 26 E CB 1.796 31.495 29.700 -0.002 0.000 1.183 26 E HN -0.079 nan 8.360 nan 0.000 0.403 27 T N -0.334 114.219 114.554 -0.001 0.000 2.921 27 T HA 0.490 4.841 4.350 0.002 0.000 0.297 27 T C -1.145 173.552 174.700 -0.006 0.000 1.013 27 T CA -0.892 61.203 62.100 -0.008 0.000 0.990 27 T CB 0.658 69.519 68.868 -0.011 0.000 1.023 27 T HN 0.345 nan 8.240 nan 0.000 0.447 28 V N 2.829 122.733 119.914 -0.015 0.000 2.432 28 V HA 0.723 4.844 4.120 0.002 0.000 0.275 28 V C -0.366 175.699 176.094 -0.049 0.000 1.043 28 V CA -0.656 61.635 62.300 -0.015 0.000 0.925 28 V CB 0.807 32.623 31.823 -0.013 0.000 0.985 28 V HN 0.873 nan 8.190 nan 0.000 0.466 29 K N 3.209 123.575 120.400 -0.058 0.000 2.324 29 K HA 0.564 4.885 4.320 0.002 0.000 0.253 29 K C -0.644 175.826 176.600 -0.216 0.000 0.932 29 K CA -0.546 55.619 56.287 -0.203 0.000 0.799 29 K CB 2.350 34.653 32.500 -0.330 0.000 1.154 29 K HN 0.783 nan 8.250 nan 0.000 0.425 30 T N 3.086 117.476 114.554 -0.274 0.000 2.749 30 T HA 0.424 4.775 4.350 0.002 0.000 0.287 30 T C -0.558 173.970 174.700 -0.287 0.000 0.970 30 T CA -0.356 61.647 62.100 -0.162 0.000 0.980 30 T CB 0.040 68.855 68.868 -0.088 0.000 0.924 30 T HN 0.213 nan 8.240 nan 0.000 0.456 31 F N 2.118 122.061 119.950 -0.011 0.000 2.425 31 F HA 0.501 5.029 4.527 0.002 0.000 0.331 31 F C 0.250 176.024 175.800 -0.043 0.000 1.085 31 F CA -1.320 56.669 58.000 -0.018 0.000 1.028 31 F CB 1.058 40.036 39.000 -0.036 0.000 1.177 31 F HN 0.291 nan 8.300 nan 0.000 0.487 32 L N 6.074 127.386 121.223 0.147 0.000 2.477 32 L HA 0.318 4.660 4.340 0.002 0.000 0.272 32 L C -2.460 174.349 176.870 -0.102 0.000 1.157 32 L CA -1.705 53.149 54.840 0.023 0.000 0.889 32 L CB -0.210 41.869 42.059 0.032 0.000 1.158 32 L HN 0.256 nan 8.230 nan 0.000 0.473 33 P HA 0.115 nan 4.420 nan 0.000 0.274 33 P C -1.221 175.964 177.300 -0.191 0.000 1.237 33 P CA -0.072 62.954 63.100 -0.124 0.000 0.793 33 P CB 0.251 31.940 31.700 -0.018 0.000 0.977 34 Y N -0.348 119.922 120.300 -0.050 0.000 2.457 34 Y HA 0.149 4.700 4.550 0.002 0.000 0.341 34 Y C 2.240 178.122 175.900 -0.030 0.000 1.240 34 Y CA 0.508 58.570 58.100 -0.064 0.000 1.437 34 Y CB -0.078 38.350 38.460 -0.053 0.000 1.328 34 Y HN 0.482 nan 8.280 nan 0.000 0.588 35 G N 0.501 109.396 108.800 0.158 0.000 2.402 35 G HA2 -0.088 3.874 3.960 0.002 0.000 0.216 35 G HA3 -0.088 3.874 3.960 0.002 0.000 0.216 35 G C -0.020 174.942 174.900 0.104 0.000 1.162 35 G CA 0.832 45.989 45.100 0.096 0.000 0.777 35 G HN 0.530 nan 8.290 nan 0.000 0.539 36 S N -1.217 114.555 115.700 0.120 0.000 2.547 36 S HA 0.686 5.157 4.470 0.002 0.000 0.281 36 S C -1.303 173.335 174.600 0.063 0.000 1.118 36 S CA -0.796 57.455 58.200 0.085 0.000 0.947 36 S CB 2.696 65.941 63.200 0.076 0.000 1.053 36 S HN 0.167 nan 8.310 nan 0.000 0.482 37 V N 3.316 123.264 119.914 0.057 0.000 2.588 37 V HA 0.638 4.759 4.120 0.002 0.000 0.304 37 V C -0.999 175.110 176.094 0.025 0.000 1.042 37 V CA -0.635 61.684 62.300 0.031 0.000 0.877 37 V CB 1.613 33.476 31.823 0.067 0.000 0.996 37 V HN 0.955 nan 8.190 nan 0.000 0.425 38 I N 4.742 125.317 120.570 0.010 0.000 2.465 38 I HA 0.577 4.748 4.170 0.002 0.000 0.291 38 I C -0.511 175.612 176.117 0.010 0.000 1.014 38 I CA -0.194 61.118 61.300 0.020 0.000 1.093 38 I CB 1.938 39.952 38.000 0.023 0.000 1.267 38 I HN 0.580 nan 8.210 nan 0.000 0.431 39 N N 6.712 125.421 118.700 0.015 0.000 2.399 39 N HA 0.294 5.035 4.740 0.002 0.000 0.295 39 N C -1.692 173.817 175.510 -0.002 0.000 1.048 39 N CA -0.300 52.724 53.050 -0.043 0.000 0.886 39 N CB 1.861 40.325 38.487 -0.038 0.000 1.185 39 N HN 0.613 nan 8.380 nan 0.000 0.487 40 Y N 1.786 121.895 120.300 -0.319 0.000 2.338 40 Y HA 0.359 4.910 4.550 0.002 0.000 0.333 40 Y C -1.419 174.141 175.900 -0.567 0.000 0.968 40 Y CA -0.939 56.982 58.100 -0.299 0.000 1.123 40 Y CB 0.831 39.152 38.460 -0.231 0.000 1.165 40 Y HN 0.423 nan 8.280 nan 0.000 0.452 41 Y N 4.734 124.452 120.300 -0.971 0.000 2.342 41 Y HA 0.643 5.195 4.550 0.002 0.000 0.338 41 Y C 0.536 175.552 175.900 -1.472 0.000 0.965 41 Y CA -0.445 56.878 58.100 -1.295 0.000 1.159 41 Y CB 1.772 39.277 38.460 -1.592 0.000 1.157 41 Y HN 0.751 nan 8.280 nan 0.000 0.486 42 G N 1.712 109.600 108.800 -1.519 0.000 2.714 42 G HA2 0.525 4.487 3.960 0.002 0.000 0.292 42 G HA3 0.525 4.487 3.960 0.002 0.000 0.292 42 G C -2.476 172.107 174.900 -0.529 0.000 1.308 42 G CA -0.824 43.525 45.100 -1.251 0.000 0.964 42 G HN 0.415 nan 8.290 nan 0.000 0.484 43 Y N 0.273 120.409 120.300 -0.274 0.000 2.362 43 Y HA 0.474 5.026 4.550 0.002 0.000 0.326 43 Y C -0.977 174.943 175.900 0.033 0.000 1.083 43 Y CA -0.838 57.263 58.100 0.002 0.000 1.073 43 Y CB 1.980 40.444 38.460 0.008 0.000 1.211 43 Y HN 0.420 nan 8.280 nan 0.000 0.433 44 V N 7.046 126.722 119.914 -0.397 0.000 2.368 44 V HA 0.312 4.434 4.120 0.002 0.000 0.266 44 V C -0.219 175.584 176.094 -0.486 0.000 1.045 44 V CA -0.606 61.513 62.300 -0.301 0.000 0.899 44 V CB 0.881 32.538 31.823 -0.276 0.000 1.006 44 V HN 0.649 nan 8.190 nan 0.000 0.470 45 K N 6.945 127.238 120.400 -0.177 0.000 2.265 45 K HA 0.474 4.796 4.320 0.002 0.000 0.267 45 K C -2.710 173.879 176.600 -0.019 0.000 0.994 45 K CA -2.140 54.118 56.287 -0.048 0.000 0.860 45 K CB 1.727 34.332 32.500 0.175 0.000 1.099 45 K HN 0.324 nan 8.250 nan 0.000 0.448 46 P HA 0.008 nan 4.420 nan 0.000 0.262 46 P C 0.257 177.555 177.300 -0.003 0.000 1.182 46 P CA 0.852 63.934 63.100 -0.030 0.000 0.761 46 P CB 0.714 32.398 31.700 -0.027 0.000 0.795 47 G N 1.691 110.486 108.800 -0.007 0.000 2.175 47 G HA2 -0.252 3.709 3.960 0.002 0.000 0.244 47 G HA3 -0.252 3.709 3.960 0.002 0.000 0.244 47 G C 0.050 174.960 174.900 0.017 0.000 0.982 47 G CA -0.178 44.923 45.100 0.002 0.000 0.641 47 G HN 0.644 nan 8.290 nan 0.000 0.527 48 Q N 0.422 120.241 119.800 0.031 0.000 2.293 48 Q HA 0.722 5.064 4.340 0.002 0.000 0.261 48 Q C 0.428 176.460 176.000 0.053 0.000 0.960 48 Q CA -0.131 55.706 55.803 0.057 0.000 0.882 48 Q CB 1.305 30.101 28.738 0.097 0.000 1.275 48 Q HN 0.924 nan 8.270 nan 0.000 0.445 49 A N 5.322 128.167 122.820 0.042 0.000 2.520 49 A HA 0.381 4.702 4.320 0.002 0.000 0.245 49 A C -2.201 175.383 177.584 0.001 0.000 1.072 49 A CA -0.838 51.204 52.037 0.007 0.000 0.761 49 A CB -0.306 18.700 19.000 0.009 0.000 1.004 49 A HN 0.634 nan 8.150 nan 0.000 0.499 50 P HA 0.310 nan 4.420 nan 0.000 0.293 50 P C -0.024 177.079 177.300 -0.328 0.000 1.304 50 P CA -0.489 62.356 63.100 -0.425 0.000 0.767 50 P CB 0.578 31.897 31.700 -0.635 0.000 1.247 51 D N -1.625 118.466 120.400 -0.515 0.000 2.183 51 D HA 0.124 4.765 4.640 0.002 0.000 0.203 51 D C 1.146 177.304 176.300 -0.237 0.000 0.969 51 D CA 1.450 55.283 54.000 -0.277 0.000 0.842 51 D CB -0.214 40.362 40.800 -0.373 0.000 0.957 51 D HN 0.558 nan 8.370 nan 0.000 0.484 52 G N -1.337 107.214 108.800 -0.415 0.000 2.489 52 G HA2 0.520 4.481 3.960 0.002 0.000 0.305 52 G HA3 0.520 4.481 3.960 0.002 0.000 0.305 52 G C -1.905 172.867 174.900 -0.213 0.000 1.311 52 G CA -0.814 44.183 45.100 -0.172 0.000 0.813 52 G HN 0.030 nan 8.290 nan 0.000 0.480 53 L N 0.261 121.436 121.223 -0.081 0.000 2.365 53 L HA 0.639 4.980 4.340 0.002 0.000 0.273 53 L C -0.424 176.413 176.870 -0.055 0.000 1.000 53 L CA -1.155 53.624 54.840 -0.101 0.000 0.819 53 L CB 2.218 44.222 42.059 -0.091 0.000 1.284 53 L HN 0.291 nan 8.230 nan 0.000 0.418 54 V N 1.879 121.737 119.914 -0.093 0.000 2.407 54 V HA 0.209 4.330 4.120 0.002 0.000 0.278 54 V C -0.116 175.902 176.094 -0.127 0.000 1.037 54 V CA -0.157 62.091 62.300 -0.086 0.000 0.900 54 V CB 1.256 33.011 31.823 -0.112 0.000 0.983 54 V HN 0.869 nan 8.190 nan 0.000 0.459 55 D N 4.208 124.548 120.400 -0.099 0.000 2.882 55 D HA -0.216 4.425 4.640 0.002 0.000 0.229 55 D C 1.368 177.604 176.300 -0.106 0.000 1.167 55 D CA 1.848 55.782 54.000 -0.110 0.000 0.759 55 D CB -1.226 39.478 40.800 -0.159 0.000 1.088 55 D HN 1.323 nan 8.370 nan 0.000 0.425 56 G N 0.270 109.017 108.800 -0.088 0.000 2.267 56 G HA2 -0.410 3.551 3.960 0.002 0.000 0.257 56 G HA3 -0.410 3.551 3.960 0.002 0.000 0.257 56 G C 0.618 175.460 174.900 -0.097 0.000 0.998 56 G CA 0.944 45.995 45.100 -0.080 0.000 0.620 56 G HN 0.756 nan 8.290 nan 0.000 0.529 57 N N -1.447 117.178 118.700 -0.125 0.000 2.082 57 N HA 0.194 4.936 4.740 0.002 0.000 0.228 57 N C 0.126 175.537 175.510 -0.164 0.000 1.341 57 N CA -0.465 52.504 53.050 -0.135 0.000 0.873 57 N CB 0.607 39.014 38.487 -0.132 0.000 1.137 57 N HN 0.253 nan 8.380 nan 0.000 0.505 58 K N 1.760 122.049 120.400 -0.185 0.000 2.213 58 K HA 0.295 4.616 4.320 0.002 0.000 0.270 58 K C -0.578 175.906 176.600 -0.193 0.000 1.002 58 K CA -0.527 55.636 56.287 -0.206 0.000 0.868 58 K CB 2.044 34.392 32.500 -0.255 0.000 1.093 58 K HN 0.036 nan 8.250 nan 0.000 0.454 59 K N 1.644 121.925 120.400 -0.199 0.000 2.448 59 K HA 0.197 4.518 4.320 0.002 0.000 0.278 59 K C -0.446 175.992 176.600 -0.270 0.000 1.009 59 K CA -0.017 56.123 56.287 -0.245 0.000 0.995 59 K CB 0.744 33.126 32.500 -0.197 0.000 0.917 59 K HN 0.643 nan 8.250 nan 0.000 0.481 60 A N 3.341 125.876 122.820 -0.474 0.000 2.475 60 A HA 0.629 4.950 4.320 0.002 0.000 0.301 60 A C -1.802 175.275 177.584 -0.845 0.000 1.059 60 A CA -0.718 51.055 52.037 -0.439 0.000 0.710 60 A CB 0.841 19.651 19.000 -0.316 0.000 1.288 60 A HN 0.596 nan 8.150 nan 0.000 0.408 61 Y N 0.116 120.297 120.300 -0.198 0.000 2.425 61 Y HA 0.605 5.156 4.550 0.002 0.000 0.344 61 Y C -1.032 174.884 175.900 0.026 0.000 0.969 61 Y CA -0.554 57.502 58.100 -0.072 0.000 1.052 61 Y CB 1.728 40.388 38.460 0.333 0.000 1.215 61 Y HN 0.595 nan 8.280 nan 0.000 0.451 62 Y N 2.828 123.274 120.300 0.243 0.000 2.387 62 Y HA 0.632 5.184 4.550 0.002 0.000 0.336 62 Y C -0.389 175.477 175.900 -0.056 0.000 1.067 62 Y CA -1.622 56.460 58.100 -0.029 0.000 1.114 62 Y CB 1.214 39.516 38.460 -0.263 0.000 1.208 62 Y HN 0.414 nan 8.280 nan 0.000 0.458 63 L N 3.663 124.911 121.223 0.041 0.000 2.362 63 L HA 0.471 4.813 4.340 0.002 0.000 0.275 63 L C -1.359 175.414 176.870 -0.162 0.000 0.998 63 L CA -0.969 53.873 54.840 0.002 0.000 0.820 63 L CB 1.566 43.715 42.059 0.150 0.000 1.270 63 L HN 0.583 nan 8.230 nan 0.000 0.415 64 Y N 2.187 122.563 120.300 0.128 0.000 2.341 64 Y HA 0.479 5.030 4.550 0.002 0.000 0.337 64 Y C -0.012 175.977 175.900 0.149 0.000 1.014 64 Y CA -0.751 57.422 58.100 0.122 0.000 1.111 64 Y CB 1.922 40.449 38.460 0.111 0.000 1.194 64 Y HN 0.117 nan 8.280 nan 0.000 0.462 65 V N 3.713 123.805 119.914 0.297 0.000 2.378 65 V HA 0.153 4.274 4.120 0.002 0.000 0.288 65 V C -0.809 175.495 176.094 0.350 0.000 1.016 65 V CA -1.168 61.283 62.300 0.251 0.000 0.840 65 V CB 1.245 33.140 31.823 0.119 0.000 0.994 65 V HN 0.823 nan 8.190 nan 0.000 0.431 66 W N 7.169 128.545 121.300 0.127 0.000 2.335 66 W HA 0.629 5.290 4.660 0.002 0.000 0.307 66 W C -1.402 175.154 176.519 0.061 0.000 1.117 66 W CA -0.760 56.645 57.345 0.100 0.000 1.228 66 W CB 1.227 30.721 29.460 0.056 0.000 1.240 66 W HN 0.449 nan 8.180 nan 0.000 0.468 67 I N 9.684 129.786 120.570 -0.779 0.000 2.390 67 I HA 0.155 4.326 4.170 0.002 0.000 0.283 67 I C -1.599 173.908 176.117 -1.017 0.000 1.016 67 I CA -2.203 58.676 61.300 -0.703 0.000 1.151 67 I CB 1.870 39.645 38.000 -0.375 0.000 1.293 67 I HN 0.202 nan 8.210 nan 0.000 0.458 68 P HA -0.037 nan 4.420 nan 0.000 0.217 68 P C 0.074 177.188 177.300 -0.309 0.000 1.151 68 P CA 0.779 63.624 63.100 -0.426 0.000 0.828 68 P CB 0.450 32.076 31.700 -0.123 0.000 0.788 69 A N -1.889 120.718 122.820 -0.355 0.000 2.594 69 A HA 0.446 4.767 4.320 0.002 0.000 0.295 69 A C -0.794 176.632 177.584 -0.263 0.000 1.071 69 A CA -0.704 51.191 52.037 -0.237 0.000 0.685 69 A CB 0.871 19.794 19.000 -0.129 0.000 1.285 69 A HN -0.113 nan 8.150 nan 0.000 0.405 70 V N 1.572 121.408 119.914 -0.129 0.000 2.931 70 V HA 0.049 4.170 4.120 0.002 0.000 0.290 70 V C -0.152 175.896 176.094 -0.076 0.000 1.315 70 V CA 1.433 63.684 62.300 -0.081 0.000 1.393 70 V CB -0.405 31.414 31.823 -0.007 0.000 0.887 70 V HN 0.566 nan 8.190 nan 0.000 0.520 71 I N 5.527 126.056 120.570 -0.069 0.000 2.608 71 I HA 0.512 4.683 4.170 0.002 0.000 0.295 71 I C 0.934 177.080 176.117 0.048 0.000 1.049 71 I CA -0.096 61.203 61.300 -0.001 0.000 1.063 71 I CB 1.921 39.856 38.000 -0.108 0.000 1.248 71 I HN 0.718 nan 8.210 nan 0.000 0.424 72 A N 4.176 127.070 122.820 0.124 0.000 1.873 72 A HA -0.020 4.301 4.320 0.002 0.000 0.215 72 A C 0.809 178.477 177.584 0.139 0.000 1.186 72 A CA 1.446 53.583 52.037 0.167 0.000 0.616 72 A CB -0.022 19.145 19.000 0.279 0.000 0.823 72 A HN 0.807 nan 8.150 nan 0.000 0.442 76 V N 2.511 122.397 119.914 -0.047 0.000 2.638 76 V HA 0.834 4.955 4.120 0.002 0.000 0.306 76 V C 0.218 176.361 176.094 0.082 0.000 1.052 76 V CA -0.876 61.444 62.300 0.033 0.000 0.885 76 V CB 1.804 33.636 31.823 0.014 0.000 0.999 76 V HN 1.001 nan 8.190 nan 0.000 0.424 80 S N 5.313 121.029 115.700 0.028 0.000 2.575 80 S HA 0.788 5.259 4.470 0.002 0.000 0.278 80 S C -2.853 171.890 174.600 0.238 0.000 1.139 80 S CA -1.196 57.026 58.200 0.035 0.000 0.954 80 S CB 2.228 65.226 63.200 -0.336 0.000 1.054 80 S HN 0.295 nan 8.310 nan 0.000 0.483 81 P HA 0.432 nan 4.420 nan 0.000 0.317 81 P C 0.557 177.925 177.300 0.113 0.000 1.307 81 P CA 0.041 63.261 63.100 0.199 0.000 0.749 81 P CB 0.480 32.336 31.700 0.259 0.000 1.377 82 T N -6.013 108.635 114.554 0.158 0.000 2.969 82 T HA 0.175 4.526 4.350 0.002 0.000 0.250 82 T C 1.967 176.747 174.700 0.132 0.000 1.021 82 T CA 0.744 62.928 62.100 0.140 0.000 1.003 82 T CB -1.334 67.710 68.868 0.295 0.000 1.040 82 T HN 0.327 nan 8.240 nan 0.000 0.492 83 G N 2.241 111.121 108.800 0.134 0.000 2.599 83 G HA2 -0.293 3.669 3.960 0.002 0.000 0.219 83 G HA3 -0.293 3.669 3.960 0.002 0.000 0.219 83 G C 1.345 176.283 174.900 0.064 0.000 1.193 83 G CA 1.353 46.507 45.100 0.090 0.000 0.778 83 G HN 0.579 nan 8.290 nan 0.000 0.589 84 E N -0.133 120.100 120.200 0.056 0.000 2.418 84 E HA 0.127 4.478 4.350 0.002 0.000 0.197 84 E C 2.283 178.912 176.600 0.047 0.000 1.026 84 E CA 0.213 56.641 56.400 0.047 0.000 0.862 84 E CB 0.029 29.757 29.700 0.047 0.000 0.799 84 E HN 0.613 nan 8.360 nan 0.000 0.518 85 I N -1.064 119.522 120.570 0.027 0.000 2.685 85 I HA 0.231 4.403 4.170 0.002 0.000 0.251 85 I C 1.144 177.280 176.117 0.031 0.000 1.102 85 I CA 0.572 61.872 61.300 0.000 0.000 1.442 85 I CB 0.415 38.333 38.000 -0.137 0.000 1.194 85 I HN 0.129 nan 8.210 nan 0.000 0.448 86 G N 0.173 109.007 108.800 0.058 0.000 2.328 86 G HA2 0.195 4.156 3.960 0.002 0.000 0.299 86 G HA3 0.195 4.156 3.960 0.002 0.000 0.299 86 G C -1.646 173.286 174.900 0.054 0.000 1.435 86 G CA -0.740 44.391 45.100 0.051 0.000 0.865 86 G HN -0.164 nan 8.290 nan 0.000 0.601 87 E N 0.024 120.204 120.200 -0.033 0.000 2.250 87 E HA 0.546 4.897 4.350 0.002 0.000 0.269 87 E C -2.153 174.207 176.600 -0.400 0.000 1.018 87 E CA -1.456 54.858 56.400 -0.144 0.000 0.873 87 E CB 1.139 30.791 29.700 -0.080 0.000 1.134 87 E HN 0.231 nan 8.360 nan 0.000 0.403 88 P HA 0.119 nan 4.420 nan 0.000 0.266 88 P C -0.130 176.972 177.300 -0.330 0.000 1.195 88 P CA 0.091 62.657 63.100 -0.891 0.000 0.768 88 P CB 0.560 31.721 31.700 -0.898 0.000 0.838 89 G N 0.858 109.549 108.800 -0.182 0.000 2.938 89 G HA2 0.279 4.241 3.960 0.002 0.000 0.258 89 G HA3 0.279 4.241 3.960 0.002 0.000 0.258 89 G C -0.927 173.940 174.900 -0.055 0.000 1.356 89 G CA -0.566 44.483 45.100 -0.086 0.000 1.052 89 G HN 0.337 nan 8.290 nan 0.000 0.550 90 D N -0.212 120.172 120.400 -0.027 0.000 2.425 90 D HA 0.396 5.038 4.640 0.002 0.000 0.247 90 D C 1.264 177.566 176.300 0.003 0.000 1.147 90 D CA 1.644 55.638 54.000 -0.012 0.000 0.879 90 D CB 1.114 41.912 40.800 -0.004 0.000 1.179 90 D HN 0.928 nan 8.370 nan 0.000 0.456 91 G N 2.546 111.350 108.800 0.007 0.000 2.195 91 G HA2 -0.223 3.738 3.960 0.002 0.000 0.246 91 G HA3 -0.223 3.738 3.960 0.002 0.000 0.246 91 G C -0.006 174.910 174.900 0.027 0.000 0.984 91 G CA -0.261 44.851 45.100 0.020 0.000 0.633 91 G HN 0.504 nan 8.290 nan 0.000 0.525 92 D N 0.691 121.106 120.400 0.024 0.000 2.255 92 D HA 0.529 5.170 4.640 0.002 0.000 0.249 92 D C 1.041 177.371 176.300 0.051 0.000 1.078 92 D CA -0.241 53.794 54.000 0.059 0.000 0.896 92 D CB 1.110 41.965 40.800 0.092 0.000 1.194 92 D HN 0.284 nan 8.370 nan 0.000 0.429 93 L N 1.302 122.585 121.223 0.100 0.000 2.349 93 L HA 0.347 4.688 4.340 0.002 0.000 0.275 93 L C -0.253 176.670 176.870 0.087 0.000 1.115 93 L CA -0.550 54.373 54.840 0.137 0.000 0.820 93 L CB 0.834 43.050 42.059 0.261 0.000 1.135 93 L HN -0.015 nan 8.230 nan 0.000 0.445 94 V N 1.750 121.680 119.914 0.027 0.000 2.524 94 V HA 0.212 4.333 4.120 0.002 0.000 0.297 94 V C 0.172 176.262 176.094 -0.007 0.000 1.035 94 V CA -0.723 61.512 62.300 -0.109 0.000 0.867 94 V CB 1.743 33.501 31.823 -0.108 0.000 1.004 94 V HN 0.913 nan 8.190 nan 0.000 0.426 95 S N 2.172 117.823 115.700 -0.082 0.000 2.584 95 S HA 0.138 4.609 4.470 0.002 0.000 0.270 95 S C 0.739 175.399 174.600 0.099 0.000 1.346 95 S CA -0.200 58.038 58.200 0.064 0.000 1.018 95 S CB 0.923 64.132 63.200 0.014 0.000 0.899 95 S HN 0.669 nan 8.310 nan 0.000 0.542 96 D N 1.746 122.216 120.400 0.116 0.000 2.144 96 D HA -0.049 4.592 4.640 0.002 0.000 0.199 96 D C 2.230 178.578 176.300 0.081 0.000 0.984 96 D CA 1.742 55.798 54.000 0.093 0.000 0.834 96 D CB -0.866 39.989 40.800 0.092 0.000 0.955 96 D HN 0.733 nan 8.370 nan 0.000 0.465 97 A N 0.329 123.216 122.820 0.112 0.000 1.940 97 A HA -0.186 4.136 4.320 0.002 0.000 0.219 97 A C 2.108 179.722 177.584 0.051 0.000 1.176 97 A CA 0.997 53.106 52.037 0.121 0.000 0.631 97 A CB -0.976 18.154 19.000 0.217 0.000 0.814 97 A HN 0.266 nan 8.150 nan 0.000 0.446 98 F N 0.443 120.354 119.950 -0.066 0.000 2.146 98 F HA -0.104 4.425 4.527 0.002 0.000 0.298 98 F C 2.143 177.842 175.800 -0.168 0.000 1.096 98 F CA 2.017 59.935 58.000 -0.137 0.000 1.275 98 F CB -0.087 38.814 39.000 -0.166 0.000 1.008 98 F HN 0.107 nan 8.300 nan 0.000 0.480 99 K N 0.061 120.501 120.400 0.067 0.000 2.097 99 K HA -0.137 4.185 4.320 0.002 0.000 0.206 99 K C 2.184 178.699 176.600 -0.142 0.000 1.049 99 K CA 1.250 57.525 56.287 -0.021 0.000 0.933 99 K CB -0.448 32.069 32.500 0.027 0.000 0.717 99 K HN 0.338 nan 8.250 nan 0.000 0.442 100 A N 1.198 123.932 122.820 -0.144 0.000 2.014 100 A HA 0.141 4.463 4.320 0.002 0.000 0.218 100 A C 1.095 178.511 177.584 -0.281 0.000 1.163 100 A CA 0.701 52.640 52.037 -0.163 0.000 0.652 100 A CB -0.287 18.653 19.000 -0.100 0.000 0.808 100 A HN 0.300 nan 8.150 nan 0.000 0.449 101 A N 0.674 123.210 122.820 -0.472 0.000 2.462 101 A HA 0.478 4.799 4.320 0.002 0.000 0.243 101 A C 0.870 178.163 177.584 -0.485 0.000 1.076 101 A CA 0.399 52.035 52.037 -0.668 0.000 0.773 101 A CB -0.321 17.962 19.000 -1.195 0.000 1.010 101 A HN 0.736 nan 8.150 nan 0.000 0.493 102 T N 0.335 114.668 114.554 -0.368 0.000 2.849 102 T HA 0.429 4.781 4.350 0.002 0.000 0.284 102 T C -1.860 172.703 174.700 -0.227 0.000 1.004 102 T CA -1.403 60.550 62.100 -0.244 0.000 1.021 102 T CB 0.800 69.574 68.868 -0.157 0.000 1.013 102 T HN 0.320 nan 8.240 nan 0.000 0.527 103 P HA -0.151 nan 4.420 nan 0.000 0.216 103 P C 1.579 178.852 177.300 -0.045 0.000 1.153 103 P CA 0.927 63.966 63.100 -0.102 0.000 0.858 103 P CB 0.058 31.719 31.700 -0.065 0.000 0.789 104 E N 0.412 120.596 120.200 -0.026 0.000 2.077 104 E HA -0.224 4.127 4.350 0.002 0.000 0.193 104 E C 1.741 178.402 176.600 0.101 0.000 0.989 104 E CA 1.368 57.795 56.400 0.046 0.000 0.800 104 E CB -0.295 29.432 29.700 0.044 0.000 0.746 104 E HN 0.335 nan 8.360 nan 0.000 0.452 105 E N 0.025 120.215 120.200 -0.017 0.000 2.268 105 E HA -0.120 4.231 4.350 0.002 0.000 0.195 105 E C 1.709 178.379 176.600 0.117 0.000 0.995 105 E CA 0.689 57.065 56.400 -0.040 0.000 0.836 105 E CB 0.075 29.645 29.700 -0.216 0.000 0.763 105 E HN 0.158 nan 8.360 nan 0.000 0.491 106 K N 0.207 120.626 120.400 0.033 0.000 2.404 106 K HA 0.143 4.465 4.320 0.002 0.000 0.194 106 K C 0.273 176.973 176.600 0.167 0.000 1.023 106 K CA -0.037 56.302 56.287 0.086 0.000 1.094 106 K CB 0.792 33.231 32.500 -0.101 0.000 0.841 106 K HN -0.098 nan 8.250 nan 0.000 0.523 110 H N 1.863 121.123 119.070 0.317 0.000 2.705 110 H HA 0.550 5.108 4.556 0.002 0.000 0.291 110 H C -0.203 175.391 175.328 0.443 0.000 1.085 110 H CA 0.098 56.334 56.048 0.313 0.000 1.357 110 H CB 0.757 30.663 29.762 0.240 0.000 1.419 110 H HN 0.273 nan 8.280 nan 0.000 0.462 111 W N 3.935 125.362 121.300 0.211 0.000 2.929 111 W HA 0.380 5.041 4.660 0.002 0.000 0.363 111 W C -2.550 174.081 176.519 0.187 0.000 1.168 111 W CA -1.605 55.816 57.345 0.127 0.000 1.163 111 W CB 0.274 29.724 29.460 -0.016 0.000 1.455 111 W HN 0.476 nan 8.180 nan 0.000 0.568 112 F N -0.080 119.815 119.950 -0.091 0.000 2.662 112 F HA 0.528 5.056 4.527 0.002 0.000 0.312 112 F C -0.752 174.988 175.800 -0.101 0.000 1.113 112 F CA -1.278 56.491 58.000 -0.385 0.000 0.951 112 F CB 0.990 39.889 39.000 -0.168 0.000 1.344 112 F HN 0.143 nan 8.300 nan 0.000 0.462 113 D N 2.247 122.685 120.400 0.063 0.000 2.338 113 D HA 0.195 4.836 4.640 0.002 0.000 0.255 113 D C 0.072 176.599 176.300 0.379 0.000 1.237 113 D CA 0.300 54.444 54.000 0.241 0.000 0.883 113 D CB 0.953 41.829 40.800 0.127 0.000 1.087 113 D HN 0.816 nan 8.370 nan 0.000 0.485 114 T N 1.095 115.814 114.554 0.276 0.000 2.813 114 T HA 0.324 4.675 4.350 0.002 0.000 0.297 114 T C -0.110 174.838 174.700 0.413 0.000 1.036 114 T CA -0.869 61.413 62.100 0.302 0.000 1.044 114 T CB 1.223 70.172 68.868 0.135 0.000 0.993 114 T HN 0.419 nan 8.240 nan 0.000 0.535 115 W N 1.820 123.232 121.300 0.187 0.000 3.425 115 W HA 0.555 5.216 4.660 0.001 0.000 0.318 115 W C -2.441 174.140 176.519 0.102 0.000 1.201 115 W CA -1.568 55.860 57.345 0.139 0.000 1.212 115 W CB 1.276 30.814 29.460 0.131 0.000 1.355 115 W HN 0.728 nan 8.180 nan 0.000 0.515 116 I N 5.491 126.062 120.570 0.002 0.000 2.509 116 I HA 0.515 4.686 4.170 0.002 0.000 0.293 116 I C -0.097 176.039 176.117 0.032 0.000 1.020 116 I CA -1.011 60.307 61.300 0.030 0.000 1.088 116 I CB 2.421 40.392 38.000 -0.049 0.000 1.267 116 I HN 0.330 nan 8.210 nan 0.000 0.430 117 R N 5.042 125.577 120.500 0.059 0.000 2.628 117 R HA 0.755 5.096 4.340 0.002 0.000 0.288 117 R C -2.079 174.197 176.300 -0.039 0.000 0.980 117 R CA -0.509 55.634 56.100 0.071 0.000 0.891 117 R CB 2.241 32.651 30.300 0.183 0.000 1.188 117 R HN 0.445 nan 8.270 nan 0.000 0.450 118 V N 3.386 123.285 119.914 -0.025 0.000 2.495 118 V HA 0.461 4.582 4.120 0.002 0.000 0.298 118 V C -0.588 175.517 176.094 0.018 0.000 1.031 118 V CA -0.674 61.608 62.300 -0.030 0.000 0.871 118 V CB 1.693 33.496 31.823 -0.034 0.000 0.988 118 V HN 0.831 nan 8.190 nan 0.000 0.432 119 E N 2.899 123.111 120.200 0.021 0.000 2.293 119 E HA 0.518 4.870 4.350 0.002 0.000 0.270 119 E C -0.626 175.988 176.600 0.023 0.000 0.879 119 E CA -0.869 55.542 56.400 0.019 0.000 0.756 119 E CB 3.069 32.753 29.700 -0.026 0.000 1.208 119 E HN 0.585 nan 8.360 nan 0.000 0.428 123 A N 3.057 125.884 122.820 0.012 0.000 2.540 123 A HA 0.586 4.907 4.320 0.002 0.000 0.239 123 A C 0.436 178.119 177.584 0.166 0.000 1.061 123 A CA 0.268 52.346 52.037 0.068 0.000 0.758 123 A CB -0.611 18.431 19.000 0.071 0.000 0.991 123 A HN 1.154 nan 8.150 nan 0.000 0.502 127 D N 0.648 120.879 120.400 -0.283 0.000 2.324 127 D HA -0.022 4.619 4.640 0.002 0.000 0.235 127 D C 0.952 177.155 176.300 -0.161 0.000 1.095 127 D CA 0.497 54.380 54.000 -0.196 0.000 0.871 127 D CB 0.027 40.747 40.800 -0.135 0.000 0.906 127 D HN 0.396 nan 8.370 nan 0.000 0.522 128 Q N -0.399 119.295 119.800 -0.176 0.000 2.247 128 Q HA 0.309 4.650 4.340 0.002 0.000 0.211 128 Q C 1.832 177.754 176.000 -0.130 0.000 0.861 128 Q CA -0.237 55.494 55.803 -0.121 0.000 0.949 128 Q CB 0.705 29.397 28.738 -0.076 0.000 1.115 128 Q HN 0.269 nan 8.270 nan 0.000 0.507 129 I N 1.014 121.468 120.570 -0.192 0.000 2.142 129 I HA -0.279 3.892 4.170 0.002 0.000 0.240 129 I C 2.397 178.406 176.117 -0.180 0.000 1.078 129 I CA 1.322 62.514 61.300 -0.181 0.000 1.343 129 I CB -0.236 37.615 38.000 -0.249 0.000 1.046 129 I HN 0.201 nan 8.210 nan 0.000 0.405 130 A N 0.449 123.158 122.820 -0.185 0.000 1.978 130 A HA -0.281 4.040 4.320 0.002 0.000 0.220 130 A C 2.360 179.864 177.584 -0.133 0.000 1.170 130 A CA 2.063 53.994 52.037 -0.176 0.000 0.636 130 A CB -0.549 18.363 19.000 -0.146 0.000 0.810 130 A HN 0.413 nan 8.150 nan 0.000 0.448 131 K N -0.404 119.931 120.400 -0.108 0.000 2.007 131 K HA 0.016 4.337 4.320 0.002 0.000 0.206 131 K C 2.153 178.713 176.600 -0.068 0.000 1.047 131 K CA 1.117 57.358 56.287 -0.078 0.000 0.937 131 K CB -0.361 32.099 32.500 -0.067 0.000 0.718 131 K HN 0.307 nan 8.250 nan 0.000 0.438 132 A N 1.079 123.858 122.820 -0.068 0.000 1.972 132 A HA -0.086 4.235 4.320 0.002 0.000 0.219 132 A C 2.284 179.842 177.584 -0.044 0.000 1.169 132 A CA 1.775 53.784 52.037 -0.047 0.000 0.635 132 A CB -0.735 18.246 19.000 -0.031 0.000 0.810 132 A HN 0.510 nan 8.150 nan 0.000 0.446 133 A N -0.044 122.727 122.820 -0.081 0.000 1.972 133 A HA -0.144 4.177 4.320 0.002 0.000 0.219 133 A C 2.034 179.598 177.584 -0.033 0.000 1.169 133 A CA 1.719 53.710 52.037 -0.076 0.000 0.635 133 A CB -0.348 18.467 19.000 -0.309 0.000 0.810 133 A HN 0.565 nan 8.150 nan 0.000 0.446 134 K N -0.416 119.957 120.400 -0.044 0.000 2.366 134 K HA 0.267 4.588 4.320 0.002 0.000 0.198 134 K C 0.844 177.434 176.600 -0.017 0.000 1.044 134 K CA 0.390 56.664 56.287 -0.021 0.000 0.973 134 K CB -0.093 32.391 32.500 -0.026 0.000 0.767 134 K HN 0.464 nan 8.250 nan 0.000 0.475 135 A N 1.700 124.505 122.820 -0.026 0.000 2.264 135 A HA 0.285 4.606 4.320 0.002 0.000 0.304 135 A C -0.461 177.107 177.584 -0.026 0.000 1.100 135 A CA -0.591 51.432 52.037 -0.024 0.000 0.839 135 A CB 0.425 19.408 19.000 -0.028 0.000 1.121 135 A HN 0.065 nan 8.150 nan 0.000 0.496 136 K N 0.950 121.336 120.400 -0.024 0.000 2.355 136 K HA 0.314 4.635 4.320 0.002 0.000 0.270 136 K C -2.259 174.321 176.600 -0.035 0.000 1.003 136 K CA -1.030 55.241 56.287 -0.027 0.000 0.957 136 K CB -0.274 32.214 32.500 -0.021 0.000 0.939 136 K HN 0.437 nan 8.250 nan 0.000 0.482 137 P HA -0.112 nan 4.420 nan 0.000 0.271 137 P C 0.223 177.499 177.300 -0.039 0.000 1.233 137 P CA -0.137 62.935 63.100 -0.046 0.000 0.795 137 P CB 0.472 32.147 31.700 -0.042 0.000 0.936 138 V N -1.283 118.604 119.914 -0.045 0.000 3.359 138 V HA 0.140 4.261 4.120 0.002 0.000 0.245 138 V C 0.514 176.590 176.094 -0.029 0.000 1.247 138 V CA 0.864 63.140 62.300 -0.040 0.000 1.145 138 V CB 0.164 31.954 31.823 -0.055 0.000 0.906 138 V HN 0.567 nan 8.190 nan 0.000 0.464 139 Q N 0.338 120.121 119.800 -0.028 0.000 2.386 139 Q HA 0.325 4.666 4.340 0.002 0.000 0.274 139 Q C -1.353 174.649 176.000 0.003 0.000 1.011 139 Q CA -0.612 55.186 55.803 -0.009 0.000 0.867 139 Q CB 2.317 31.052 28.738 -0.004 0.000 1.409 139 Q HN 0.239 nan 8.270 nan 0.000 0.395 140 K N 4.283 124.692 120.400 0.015 0.000 2.234 140 K HA 0.311 4.633 4.320 0.002 0.000 0.277 140 K C 0.310 176.931 176.600 0.036 0.000 1.038 140 K CA -0.134 56.169 56.287 0.027 0.000 0.888 140 K CB 0.602 33.122 32.500 0.034 0.000 1.091 140 K HN 0.702 nan 8.250 nan 0.000 0.467 141 L N 1.965 123.215 121.223 0.044 0.000 2.127 141 L HA 0.151 4.492 4.340 0.002 0.000 0.203 141 L C 0.502 177.389 176.870 0.028 0.000 1.080 141 L CA 0.527 55.394 54.840 0.044 0.000 0.768 141 L CB 0.015 42.111 42.059 0.063 0.000 0.924 141 L HN 0.718 nan 8.230 nan 0.000 0.444 142 D N -2.221 118.193 120.400 0.023 0.000 2.653 142 D HA 0.300 4.941 4.640 0.002 0.000 0.258 142 D C -1.865 174.444 176.300 0.015 0.000 1.252 142 D CA -0.516 53.490 54.000 0.010 0.000 0.777 142 D CB 1.989 42.781 40.800 -0.014 0.000 1.339 142 D HN -0.199 nan 8.370 nan 0.000 0.422 143 D N 0.418 120.812 120.400 -0.010 0.000 2.819 143 D HA 0.476 5.117 4.640 0.002 0.000 0.232 143 D C -1.491 174.650 176.300 -0.264 0.000 1.160 143 D CA -0.286 53.681 54.000 -0.057 0.000 0.858 143 D CB 2.270 43.152 40.800 0.136 0.000 1.610 143 D HN 0.361 nan 8.370 nan 0.000 0.481 144 D N 0.262 120.356 120.400 -0.510 0.000 2.819 144 D HA 0.246 4.888 4.640 0.002 0.000 0.232 144 D C -0.218 175.549 176.300 -0.887 0.000 1.160 144 D CA -0.380 53.295 54.000 -0.542 0.000 0.858 144 D CB 2.355 42.994 40.800 -0.267 0.000 1.610 144 D HN 0.081 nan 8.370 nan 0.000 0.481 145 D N 0.761 120.726 120.400 -0.725 0.000 2.844 145 D HA 0.084 4.725 4.640 0.002 0.000 0.271 145 D C -0.238 175.958 176.300 -0.174 0.000 1.386 145 D CA 0.483 54.160 54.000 -0.537 0.000 1.053 145 D CB 0.415 40.992 40.800 -0.371 0.000 1.107 145 D HN 0.375 nan 8.370 nan 0.000 0.395 146 D N -0.080 120.259 120.400 -0.102 0.000 3.035 146 D HA 0.285 4.927 4.640 0.002 0.000 0.290 146 D C 0.858 177.165 176.300 0.012 0.000 1.360 146 D CA -0.055 53.958 54.000 0.022 0.000 0.862 146 D CB 0.709 41.562 40.800 0.089 0.000 1.078 146 D HN 0.277 nan 8.370 nan 0.000 0.487 147 G N 0.059 108.845 108.800 -0.024 0.000 2.683 147 G HA2 -0.121 3.840 3.960 0.002 0.000 0.213 147 G HA3 -0.121 3.840 3.960 0.002 0.000 0.213 147 G C 0.672 175.574 174.900 0.003 0.000 1.142 147 G CA -0.156 44.932 45.100 -0.020 0.000 0.793 147 G HN 0.156 nan 8.290 nan 0.000 0.534 148 D N 1.012 121.427 120.400 0.025 0.000 2.458 148 D HA 0.209 4.850 4.640 0.002 0.000 0.243 148 D C 0.418 176.732 176.300 0.022 0.000 1.146 148 D CA 0.095 54.116 54.000 0.034 0.000 0.877 148 D CB 0.979 41.820 40.800 0.068 0.000 1.176 148 D HN 0.272 nan 8.370 nan 0.000 0.461 149 D N 0.093 120.498 120.400 0.008 0.000 2.562 149 D HA -0.020 4.621 4.640 0.002 0.000 0.246 149 D C 1.110 177.402 176.300 -0.013 0.000 1.347 149 D CA 0.039 54.033 54.000 -0.010 0.000 0.800 149 D CB -0.465 40.325 40.800 -0.018 0.000 1.111 149 D HN 0.363 nan 8.370 nan 0.000 0.508 150 T N -3.126 111.436 114.554 0.014 0.000 3.031 150 T HA 0.071 4.422 4.350 0.002 0.000 0.254 150 T C 0.481 175.230 174.700 0.081 0.000 1.060 150 T CA 0.088 62.202 62.100 0.024 0.000 1.135 150 T CB -0.419 68.464 68.868 0.025 0.000 0.896 150 T HN 0.223 nan 8.240 nan 0.000 0.472 151 Y N 2.016 122.293 120.300 -0.038 0.000 2.331 151 Y HA 0.473 5.024 4.550 0.002 0.000 0.338 151 Y C 0.156 176.018 175.900 -0.063 0.000 0.976 151 Y CA -1.518 56.555 58.100 -0.046 0.000 1.137 151 Y CB 1.147 39.580 38.460 -0.045 0.000 1.172 151 Y HN -0.095 nan 8.280 nan 0.000 0.478 152 K N 5.460 125.481 120.400 -0.633 0.000 2.166 152 K HA -0.006 4.315 4.320 0.002 0.000 0.273 152 K C -0.582 175.491 176.600 -0.878 0.000 1.095 152 K CA 0.008 55.950 56.287 -0.574 0.000 0.985 152 K CB 0.032 32.302 32.500 -0.384 0.000 1.172 152 K HN 0.648 nan 8.250 nan 0.000 0.401 153 E N 3.266 123.105 120.200 -0.601 0.000 2.223 153 E HA 0.007 4.358 4.350 0.002 0.000 0.282 153 E C -0.470 175.886 176.600 -0.406 0.000 1.046 153 E CA 0.402 56.509 56.400 -0.487 0.000 0.857 153 E CB 0.891 30.425 29.700 -0.277 0.000 1.055 153 E HN 0.560 nan 8.360 nan 0.000 0.409 154 E N 3.351 123.318 120.200 -0.388 0.000 2.676 154 E HA 0.141 4.492 4.350 0.002 0.000 0.225 154 E C 0.920 177.343 176.600 -0.295 0.000 0.944 154 E CA -0.043 56.178 56.400 -0.299 0.000 1.156 154 E CB 0.533 30.096 29.700 -0.228 0.000 1.117 154 E HN 0.387 nan 8.360 nan 0.000 0.523 155 R N 0.689 120.952 120.500 -0.396 0.000 2.200 155 R HA 0.061 4.402 4.340 0.002 0.000 0.208 155 R C 1.096 177.156 176.300 -0.401 0.000 1.033 155 R CA 0.929 56.819 56.100 -0.351 0.000 1.000 155 R CB 0.070 30.184 30.300 -0.309 0.000 0.906 155 R HN 0.302 nan 8.270 nan 0.000 0.462 156 H N -2.900 115.910 119.070 -0.434 0.000 2.863 156 H HA 0.228 4.785 4.556 0.002 0.000 0.274 156 H C -1.122 173.929 175.328 -0.463 0.000 1.457 156 H CA -1.170 54.562 56.048 -0.527 0.000 1.151 156 H CB 0.086 29.186 29.762 -1.105 0.000 1.844 156 H HN -0.266 nan 8.280 nan 0.000 0.562 157 N N 0.832 119.383 118.700 -0.249 0.000 2.395 157 N HA 0.004 4.745 4.740 0.002 0.000 0.246 157 N C -0.295 174.946 175.510 -0.448 0.000 1.246 157 N CA 0.142 52.904 53.050 -0.480 0.000 0.879 157 N CB 0.486 38.413 38.487 -0.934 0.000 1.098 157 N HN 0.354 nan 8.380 nan 0.000 0.444 158 K N 2.547 122.760 120.400 -0.312 0.000 2.081 158 K HA 0.005 4.326 4.320 0.002 0.000 0.230 158 K C 0.002 176.668 176.600 0.110 0.000 1.199 158 K CA 0.279 56.504 56.287 -0.104 0.000 1.130 158 K CB -0.240 32.220 32.500 -0.067 0.000 1.386 158 K HN 0.613 nan 8.250 nan 0.000 0.280 159 Y N 0.123 120.534 120.300 0.185 0.000 2.555 159 Y HA 0.087 4.638 4.550 0.002 0.000 0.259 159 Y C 0.407 176.400 175.900 0.155 0.000 1.179 159 Y CA -1.099 57.101 58.100 0.167 0.000 1.230 159 Y CB 0.489 39.096 38.460 0.245 0.000 1.146 159 Y HN 0.347 nan 8.280 nan 0.000 0.526 160 N N 0.978 119.845 118.700 0.279 0.000 2.482 160 N HA 0.071 4.812 4.740 0.002 0.000 0.260 160 N C -0.337 175.246 175.510 0.122 0.000 1.236 160 N CA 0.214 53.380 53.050 0.194 0.000 0.938 160 N CB 1.239 39.828 38.487 0.170 0.000 1.128 160 N HN -0.035 nan 8.380 nan 0.000 0.448 161 S N 0.948 116.704 115.700 0.094 0.000 2.508 161 S HA 0.581 5.052 4.470 0.002 0.000 0.284 161 S C -0.330 174.292 174.600 0.036 0.000 1.192 161 S CA -0.615 57.607 58.200 0.037 0.000 1.070 161 S CB 0.907 64.125 63.200 0.029 0.000 1.004 161 S HN 0.426 nan 8.310 nan 0.000 0.493 162 L N 2.754 123.976 121.223 -0.001 0.000 2.505 162 L HA 0.674 5.015 4.340 0.002 0.000 0.266 162 L C -0.807 176.050 176.870 -0.022 0.000 0.954 162 L CA 0.172 55.015 54.840 0.006 0.000 0.852 162 L CB 2.245 44.311 42.059 0.012 0.000 1.282 162 L HN 0.655 nan 8.230 nan 0.000 0.403 163 T N 4.743 119.287 114.554 -0.017 0.000 2.921 163 T HA 0.617 4.968 4.350 0.002 0.000 0.297 163 T C -1.082 173.613 174.700 -0.008 0.000 1.013 163 T CA -0.534 61.549 62.100 -0.028 0.000 0.990 163 T CB 0.929 69.763 68.868 -0.057 0.000 1.023 163 T HN 0.682 nan 8.240 nan 0.000 0.447 164 R N 4.637 125.142 120.500 0.009 0.000 2.360 164 R HA 0.582 4.924 4.340 0.002 0.000 0.318 164 R C -0.254 176.064 176.300 0.030 0.000 0.950 164 R CA -0.605 55.517 56.100 0.037 0.000 0.837 164 R CB 1.444 31.791 30.300 0.078 0.000 1.165 164 R HN 0.567 nan 8.270 nan 0.000 0.458 181 D N 3.027 123.433 120.400 0.010 0.000 2.531 181 D HA 0.656 5.298 4.640 0.002 0.000 0.244 181 D C -0.222 176.086 176.300 0.013 0.000 1.090 181 D CA 0.303 54.310 54.000 0.011 0.000 0.989 181 D CB 3.067 43.874 40.800 0.011 0.000 1.433 181 D HN 0.569 nan 8.370 nan 0.000 0.492 182 T N -1.068 113.495 114.554 0.016 0.000 2.824 182 T HA 0.390 4.741 4.350 0.002 0.000 0.277 182 T C 0.753 175.466 174.700 0.021 0.000 0.975 182 T CA -0.504 61.606 62.100 0.018 0.000 0.966 182 T CB 1.195 70.075 68.868 0.020 0.000 1.054 182 T HN 0.376 nan 8.240 nan 0.000 0.533 183 K N -0.806 119.609 120.400 0.024 0.000 2.536 183 K HA 0.204 4.526 4.320 0.002 0.000 0.203 183 K C -0.061 176.563 176.600 0.040 0.000 1.063 183 K CA -0.393 55.912 56.287 0.030 0.000 1.063 183 K CB 0.227 32.743 32.500 0.027 0.000 0.843 183 K HN 0.444 nan 8.250 nan 0.000 0.521 184 K N 1.819 122.240 120.400 0.035 0.000 2.408 184 K HA 0.099 4.420 4.320 0.002 0.000 0.231 184 K C -0.780 175.840 176.600 0.032 0.000 1.261 184 K CA -0.152 56.157 56.287 0.036 0.000 1.193 184 K CB -0.305 32.211 32.500 0.027 0.000 1.431 184 K HN 0.056 nan 8.250 nan 0.000 0.243 185 L N 1.709 122.958 121.223 0.044 0.000 2.333 185 L HA 0.288 4.630 4.340 0.002 0.000 0.280 185 L C -0.526 176.372 176.870 0.047 0.000 1.004 185 L CA -0.437 54.425 54.840 0.036 0.000 0.820 185 L CB 1.362 43.444 42.059 0.037 0.000 1.247 185 L HN 0.270 nan 8.230 nan 0.000 0.416 186 L N 6.906 128.117 121.223 -0.019 0.000 2.719 186 L HA 0.299 4.640 4.340 0.002 0.000 0.236 186 L C 0.242 177.089 176.870 -0.038 0.000 1.285 186 L CA -0.679 54.098 54.840 -0.104 0.000 1.222 186 L CB 0.044 41.932 42.059 -0.284 0.000 1.493 186 L HN 0.553 nan 8.230 nan 0.000 0.415 187 V N -1.400 118.551 119.914 0.061 0.000 3.336 187 V HA 0.322 4.443 4.120 0.002 0.000 0.304 187 V C 0.883 176.967 176.094 -0.017 0.000 1.073 187 V CA -1.030 61.273 62.300 0.005 0.000 1.074 187 V CB 0.755 32.584 31.823 0.011 0.000 1.161 187 V HN 0.695 nan 8.190 nan 0.000 0.460 188 R N 1.027 121.458 120.500 -0.114 0.000 2.500 188 R HA 0.423 4.764 4.340 0.002 0.000 0.281 188 R C 0.238 176.386 176.300 -0.253 0.000 0.953 188 R CA 1.305 57.254 56.100 -0.250 0.000 1.108 188 R CB -0.702 29.486 30.300 -0.187 0.000 0.901 188 R HN 1.710 nan 8.270 nan 0.000 0.410 189 G N 2.500 110.992 108.800 -0.513 0.000 2.368 189 G HA2 0.144 4.105 3.960 0.002 0.000 0.302 189 G HA3 0.144 4.105 3.960 0.002 0.000 0.302 189 G C -2.091 172.667 174.900 -0.236 0.000 1.329 189 G CA -0.786 44.106 45.100 -0.348 0.000 0.935 189 G HN 0.592 nan 8.290 nan 0.000 0.590 190 L N 0.261 121.479 121.223 -0.009 0.000 2.312 190 L HA 0.839 5.180 4.340 0.002 0.000 0.281 190 L C -1.008 175.731 176.870 -0.219 0.000 1.070 190 L CA -0.892 54.034 54.840 0.144 0.000 0.805 190 L CB 0.496 42.699 42.059 0.239 0.000 1.174 190 L HN 0.534 nan 8.230 nan 0.000 0.434 191 Y N 4.120 124.475 120.300 0.092 0.000 2.446 191 Y HA 0.600 5.151 4.550 0.002 0.000 0.345 191 Y C -0.120 175.779 175.900 -0.002 0.000 0.984 191 Y CA -0.760 57.350 58.100 0.017 0.000 1.058 191 Y CB 1.676 40.118 38.460 -0.032 0.000 1.220 191 Y HN 0.495 nan 8.280 nan 0.000 0.455 192 R N 3.444 123.961 120.500 0.030 0.000 2.387 192 R HA 0.648 4.989 4.340 0.002 0.000 0.314 192 R C -1.648 174.545 176.300 -0.179 0.000 0.958 192 R CA -0.521 55.455 56.100 -0.206 0.000 0.846 192 R CB 0.813 30.887 30.300 -0.377 0.000 1.147 192 R HN 0.770 nan 8.270 nan 0.000 0.447 193 I N 2.717 123.146 120.570 -0.235 0.000 2.339 193 I HA 0.202 4.374 4.170 0.002 0.000 0.290 193 I C -0.204 175.720 176.117 -0.323 0.000 0.994 193 I CA -0.434 60.681 61.300 -0.309 0.000 1.191 193 I CB 2.077 39.838 38.000 -0.399 0.000 1.343 193 I HN 0.485 nan 8.210 nan 0.000 0.458 194 S N 6.359 121.915 115.700 -0.241 0.000 2.420 194 S HA 0.469 4.940 4.470 0.002 0.000 0.313 194 S C -0.488 173.991 174.600 -0.201 0.000 1.079 194 S CA -0.446 57.732 58.200 -0.037 0.000 1.104 194 S CB 0.069 63.347 63.200 0.131 0.000 0.969 194 S HN 0.236 nan 8.310 nan 0.000 0.471 195 F N 2.530 122.562 119.950 0.136 0.000 2.390 195 F HA 0.475 5.004 4.527 0.002 0.000 0.361 195 F C 1.060 176.892 175.800 0.053 0.000 1.124 195 F CA -0.178 57.868 58.000 0.077 0.000 1.149 195 F CB 1.159 40.182 39.000 0.039 0.000 1.160 195 F HN 0.426 nan 8.300 nan 0.000 0.501 196 T N 0.889 115.591 114.554 0.246 0.000 2.590 196 T HA 0.681 5.032 4.350 0.002 0.000 0.282 196 T C -0.621 174.236 174.700 0.262 0.000 0.989 196 T CA -0.354 61.845 62.100 0.165 0.000 1.091 196 T CB 1.409 70.318 68.868 0.069 0.000 1.460 196 T HN 0.552 nan 8.240 nan 0.000 0.499 197 T N -0.597 114.039 114.554 0.138 0.000 2.893 197 T HA 0.456 4.807 4.350 0.002 0.000 0.291 197 T C 0.397 175.186 174.700 0.149 0.000 1.028 197 T CA -0.599 61.628 62.100 0.212 0.000 0.995 197 T CB 1.286 70.141 68.868 -0.023 0.000 1.051 197 T HN 0.621 nan 8.240 nan 0.000 0.470 198 Y N 2.408 122.821 120.300 0.188 0.000 2.181 198 Y HA 0.203 4.754 4.550 0.002 0.000 0.288 198 Y C 1.112 176.953 175.900 -0.098 0.000 1.146 198 Y CA 1.158 59.319 58.100 0.102 0.000 1.164 198 Y CB 0.057 38.621 38.460 0.174 0.000 0.982 198 Y HN 0.668 nan 8.280 nan 0.000 0.515 199 K N 1.935 122.287 120.400 -0.081 0.000 2.234 199 K HA 0.247 4.568 4.320 0.002 0.000 0.282 199 K C -2.677 173.787 176.600 -0.227 0.000 1.039 199 K CA -2.322 53.846 56.287 -0.199 0.000 0.928 199 K CB 0.830 33.304 32.500 -0.043 0.000 1.039 199 K HN -0.011 nan 8.250 nan 0.000 0.470 200 P HA 0.182 nan 4.420 nan 0.000 0.274 200 P C -0.116 177.086 177.300 -0.164 0.000 1.237 200 P CA 0.089 63.059 63.100 -0.216 0.000 0.793 200 P CB 0.977 32.551 31.700 -0.210 0.000 0.977 201 G N 0.958 109.668 108.800 -0.150 0.000 2.584 201 G HA2 -0.152 3.809 3.960 0.002 0.000 0.229 201 G HA3 -0.152 3.809 3.960 0.002 0.000 0.229 201 G C -0.892 173.930 174.900 -0.130 0.000 1.320 201 G CA -0.690 44.336 45.100 -0.124 0.000 0.891 201 G HN 0.509 nan 8.290 nan 0.000 0.573 202 E N -0.412 119.724 120.200 -0.107 0.000 2.360 202 E HA 0.511 4.863 4.350 0.002 0.000 0.269 202 E C 0.113 176.633 176.600 -0.132 0.000 1.022 202 E CA -0.024 56.310 56.400 -0.109 0.000 0.887 202 E CB 1.643 31.297 29.700 -0.076 0.000 0.990 202 E HN 0.686 nan 8.360 nan 0.000 0.426 203 V N 2.634 122.443 119.914 -0.176 0.000 3.159 203 V HA 0.437 4.558 4.120 0.002 0.000 0.308 203 V C -0.763 175.204 176.094 -0.212 0.000 1.190 203 V CA -0.798 61.370 62.300 -0.220 0.000 1.037 203 V CB 2.846 34.434 31.823 -0.391 0.000 1.060 203 V HN 0.561 nan 8.190 nan 0.000 0.437 204 K N 1.321 121.643 120.400 -0.130 0.000 2.513 204 K HA 0.745 5.066 4.320 0.002 0.000 0.251 204 K C -0.644 175.998 176.600 0.070 0.000 0.939 204 K CA 0.221 56.450 56.287 -0.097 0.000 0.793 204 K CB 1.987 34.473 32.500 -0.023 0.000 1.241 204 K HN 1.275 nan 8.250 nan 0.000 0.431 205 G N 1.163 109.921 108.800 -0.069 0.000 2.345 205 G HA2 0.082 4.044 3.960 0.002 0.000 0.310 205 G HA3 0.082 4.044 3.960 0.002 0.000 0.310 205 G C -1.217 173.820 174.900 0.227 0.000 1.476 205 G CA -0.524 44.705 45.100 0.215 0.000 0.978 205 G HN 0.657 nan 8.290 nan 0.000 0.656 206 S N -0.908 115.047 115.700 0.426 0.000 2.632 206 S HA 0.915 5.386 4.470 0.002 0.000 0.267 206 S C -0.287 174.547 174.600 0.392 0.000 1.276 206 S CA 0.133 58.617 58.200 0.473 0.000 0.998 206 S CB 1.269 64.751 63.200 0.471 0.000 0.953 206 S HN 2.008 nan 8.310 nan 0.000 0.547 207 F N -1.420 118.626 119.950 0.158 0.000 2.665 207 F HA 0.741 5.269 4.527 0.003 0.000 0.308 207 F C -1.454 174.203 175.800 -0.238 0.000 1.112 207 F CA -1.368 56.601 58.000 -0.052 0.000 0.972 207 F CB 1.203 40.178 39.000 -0.042 0.000 1.295 207 F HN 0.577 nan 8.300 nan 0.000 0.440 208 V N 2.913 122.713 119.914 -0.190 0.000 2.409 208 V HA 0.895 5.016 4.120 0.002 0.000 0.291 208 V C -0.711 175.198 176.094 -0.307 0.000 1.020 208 V CA -0.232 61.722 62.300 -0.575 0.000 0.848 208 V CB 0.996 32.329 31.823 -0.817 0.000 0.990 208 V HN 1.361 nan 8.190 nan 0.000 0.430 209 A N 4.928 127.520 122.820 -0.380 0.000 2.324 209 A HA 0.897 5.219 4.320 0.002 0.000 0.330 209 A C -0.153 177.280 177.584 -0.253 0.000 1.165 209 A CA -0.449 51.344 52.037 -0.407 0.000 0.813 209 A CB 1.494 19.819 19.000 -1.125 0.000 1.197 209 A HN 0.901 nan 8.150 nan 0.000 0.484 210 S N 0.334 115.977 115.700 -0.096 0.000 2.521 210 S HA 0.626 5.097 4.470 0.002 0.000 0.295 210 S C -0.849 173.776 174.600 0.042 0.000 1.098 210 S CA -0.479 57.701 58.200 -0.033 0.000 0.999 210 S CB 1.666 64.842 63.200 -0.040 0.000 1.034 210 S HN 0.643 nan 8.310 nan 0.000 0.483 211 V N 2.129 122.049 119.914 0.010 0.000 2.531 211 V HA 0.814 4.935 4.120 0.002 0.000 0.301 211 V C 0.399 176.386 176.094 -0.177 0.000 1.034 211 V CA -0.523 61.751 62.300 -0.043 0.000 0.865 211 V CB 1.772 33.609 31.823 0.023 0.000 0.995 211 V HN 0.965 nan 8.190 nan 0.000 0.424 212 G N 4.209 112.742 108.800 -0.445 0.000 2.495 212 G HA2 0.774 4.735 3.960 0.002 0.000 0.318 212 G HA3 0.774 4.735 3.960 0.002 0.000 0.318 212 G C -1.410 172.917 174.900 -0.955 0.000 1.257 212 G CA -0.600 44.005 45.100 -0.826 0.000 0.962 212 G HN 0.580 nan 8.290 nan 0.000 0.483 213 L N 1.811 122.767 121.223 -0.445 0.000 2.381 213 L HA 0.346 4.687 4.340 0.002 0.000 0.274 213 L C -0.477 176.484 176.870 0.151 0.000 0.988 213 L CA -0.927 53.815 54.840 -0.164 0.000 0.824 213 L CB 2.430 44.439 42.059 -0.084 0.000 1.263 213 L HN 0.357 nan 8.230 nan 0.000 0.410 214 L N 4.542 125.907 121.223 0.237 0.000 2.384 214 L HA 0.412 4.753 4.340 0.002 0.000 0.258 214 L C -1.160 175.831 176.870 0.200 0.000 1.266 214 L CA 0.600 55.549 54.840 0.181 0.000 1.162 214 L CB -0.918 41.107 42.059 -0.056 0.000 1.375 214 L HN 0.424 nan 8.230 nan 0.000 0.420 215 F N 3.418 123.377 119.950 0.014 0.000 2.690 215 F HA 0.451 4.979 4.527 0.002 0.000 0.311 215 F C -2.438 173.372 175.800 0.016 0.000 1.111 215 F CA -1.601 56.403 58.000 0.006 0.000 1.003 215 F CB 1.396 40.391 39.000 -0.008 0.000 1.283 215 F HN 0.130 nan 8.300 nan 0.000 0.442 216 P HA 0.147 nan 4.420 nan 0.000 0.261 216 P C -2.610 174.743 177.300 0.089 0.000 1.183 216 P CA -0.392 62.601 63.100 -0.177 0.000 0.761 216 P CB 0.060 31.549 31.700 -0.352 0.000 0.785 217 P HA 0.207 nan 4.420 nan 0.000 0.278 217 P C 0.550 177.914 177.300 0.105 0.000 1.258 217 P CA -0.014 63.161 63.100 0.125 0.000 0.811 217 P CB 0.603 32.356 31.700 0.089 0.000 1.063 218 G N 0.339 109.204 108.800 0.110 0.000 2.198 218 G HA2 -0.230 3.731 3.960 0.002 0.000 0.260 218 G HA3 -0.230 3.731 3.960 0.002 0.000 0.260 218 G C -0.184 174.770 174.900 0.091 0.000 1.025 218 G CA -0.117 45.036 45.100 0.089 0.000 0.769 218 G HN 0.476 nan 8.290 nan 0.000 0.507 219 I N 1.066 121.709 120.570 0.121 0.000 2.388 219 I HA 0.255 4.426 4.170 0.002 0.000 0.281 219 I C -2.164 174.026 176.117 0.123 0.000 1.046 219 I CA -2.403 58.967 61.300 0.118 0.000 1.187 219 I CB 1.607 39.692 38.000 0.142 0.000 1.351 219 I HN -0.175 nan 8.210 nan 0.000 0.472 220 P HA -0.003 nan 4.420 nan 0.000 0.260 220 P C 1.061 178.422 177.300 0.102 0.000 1.172 220 P CA 0.908 64.065 63.100 0.094 0.000 0.760 220 P CB 0.557 32.300 31.700 0.071 0.000 0.773 221 G N 1.645 110.518 108.800 0.122 0.000 2.205 221 G HA2 -0.289 3.672 3.960 0.002 0.000 0.261 221 G HA3 -0.289 3.672 3.960 0.002 0.000 0.261 221 G C 0.697 175.673 174.900 0.128 0.000 0.980 221 G CA 0.332 45.513 45.100 0.136 0.000 0.632 221 G HN 0.437 nan 8.290 nan 0.000 0.533 222 V N 0.069 120.055 119.914 0.121 0.000 3.090 222 V HA 0.286 4.407 4.120 0.002 0.000 0.237 222 V C 1.584 177.706 176.094 0.045 0.000 1.209 222 V CA 1.327 63.692 62.300 0.109 0.000 1.209 222 V CB 0.632 32.574 31.823 0.199 0.000 0.971 222 V HN 0.321 nan 8.190 nan 0.000 0.477 223 S N 1.844 117.634 115.700 0.150 0.000 2.584 223 S HA 0.403 4.874 4.470 0.002 0.000 0.273 223 S C -2.384 172.228 174.600 0.019 0.000 1.311 223 S CA -0.627 57.660 58.200 0.145 0.000 1.034 223 S CB 1.031 64.373 63.200 0.236 0.000 0.939 223 S HN 0.222 nan 8.310 nan 0.000 0.513 224 P HA 0.260 nan 4.420 nan 0.000 0.269 224 P C -0.976 176.376 177.300 0.087 0.000 1.215 224 P CA -0.152 62.920 63.100 -0.047 0.000 0.780 224 P CB 0.384 32.026 31.700 -0.095 0.000 0.898 225 L N 2.517 123.840 121.223 0.167 0.000 2.342 225 L HA 0.597 4.938 4.340 0.002 0.000 0.271 225 L C -0.008 176.981 176.870 0.198 0.000 1.008 225 L CA -0.768 54.190 54.840 0.197 0.000 0.818 225 L CB 1.489 43.695 42.059 0.245 0.000 1.296 225 L HN 0.224 nan 8.230 nan 0.000 0.427 226 I N 1.484 122.158 120.570 0.174 0.000 2.647 226 I HA 0.540 4.711 4.170 0.002 0.000 0.295 226 I C -0.942 175.304 176.117 0.215 0.000 1.078 226 I CA -0.617 60.786 61.300 0.173 0.000 1.048 226 I CB 2.165 40.223 38.000 0.097 0.000 1.239 226 I HN 0.548 nan 8.210 nan 0.000 0.421 227 H N 2.531 121.685 119.070 0.140 0.000 3.094 227 H HA 0.156 4.713 4.556 0.002 0.000 0.335 227 H C -0.136 175.302 175.328 0.183 0.000 1.254 227 H CA -0.155 55.968 56.048 0.125 0.000 1.240 227 H CB 2.401 32.226 29.762 0.105 0.000 1.936 227 H HN 0.640 nan 8.280 nan 0.000 0.536 228 S N 1.828 117.691 115.700 0.272 0.000 2.470 228 S HA -0.014 4.458 4.470 0.002 0.000 0.225 228 S C 0.658 175.558 174.600 0.499 0.000 1.006 228 S CA 0.032 58.406 58.200 0.290 0.000 0.934 228 S CB 0.233 63.441 63.200 0.014 0.000 0.778 228 S HN 0.528 nan 8.310 nan 0.000 0.517 229 N N 2.001 121.047 118.700 0.577 0.000 2.444 229 N HA 0.293 5.035 4.740 0.002 0.000 0.262 229 N C -2.482 172.994 175.510 -0.056 0.000 0.974 229 N CA -1.923 51.252 53.050 0.209 0.000 0.933 229 N CB 1.989 40.543 38.487 0.111 0.000 1.137 229 N HN -0.064 nan 8.380 nan 0.000 0.498 230 P HA -0.066 nan 4.420 nan 0.000 0.216 230 P C 0.583 177.710 177.300 -0.287 0.000 1.153 230 P CA 1.223 64.037 63.100 -0.478 0.000 0.848 230 P CB 0.517 31.790 31.700 -0.713 0.000 0.787 231 E N -0.327 119.742 120.200 -0.218 0.000 2.058 231 E HA -0.220 4.131 4.350 0.002 0.000 0.194 231 E C 2.048 178.527 176.600 -0.201 0.000 0.997 231 E CA 1.278 57.571 56.400 -0.178 0.000 0.801 231 E CB -0.786 28.840 29.700 -0.124 0.000 0.746 231 E HN 0.241 nan 8.360 nan 0.000 0.450 232 E N 0.366 120.407 120.200 -0.266 0.000 2.051 232 E HA -0.168 4.183 4.350 0.002 0.000 0.192 232 E C 1.861 178.266 176.600 -0.326 0.000 0.991 232 E CA 0.692 56.873 56.400 -0.364 0.000 0.799 232 E CB -0.349 28.921 29.700 -0.717 0.000 0.748 232 E HN 0.211 nan 8.360 nan 0.000 0.449 233 L N 0.991 122.034 121.223 -0.301 0.000 2.079 233 L HA -0.215 4.126 4.340 0.002 0.000 0.210 233 L C 2.440 179.217 176.870 -0.154 0.000 1.081 233 L CA 2.363 57.129 54.840 -0.122 0.000 0.752 233 L CB -0.818 41.235 42.059 -0.010 0.000 0.896 233 L HN 0.349 nan 8.230 nan 0.000 0.433 234 Q N -0.419 119.260 119.800 -0.203 0.000 2.020 234 Q HA -0.289 4.052 4.340 0.002 0.000 0.202 234 Q C 2.390 178.273 176.000 -0.195 0.000 0.982 234 Q CA 2.137 57.799 55.803 -0.235 0.000 0.838 234 Q CB -0.269 28.338 28.738 -0.218 0.000 0.899 234 Q HN 0.567 nan 8.270 nan 0.000 0.423 235 K N -0.125 120.181 120.400 -0.156 0.000 2.044 235 K HA -0.264 4.057 4.320 0.002 0.000 0.210 235 K C 2.082 178.625 176.600 -0.095 0.000 1.049 235 K CA 2.103 58.321 56.287 -0.116 0.000 0.927 235 K CB -0.045 32.395 32.500 -0.101 0.000 0.713 235 K HN 0.378 nan 8.250 nan 0.000 0.443 236 Q N -0.414 119.335 119.800 -0.086 0.000 2.049 236 Q HA -0.082 4.260 4.340 0.002 0.000 0.198 236 Q C 2.213 178.184 176.000 -0.048 0.000 0.971 236 Q CA 1.255 57.035 55.803 -0.039 0.000 0.833 236 Q CB -0.142 28.599 28.738 0.006 0.000 0.896 236 Q HN 0.431 nan 8.270 nan 0.000 0.434 237 A N 1.045 123.797 122.820 -0.113 0.000 1.940 237 A HA -0.188 4.134 4.320 0.002 0.000 0.219 237 A C 2.048 179.524 177.584 -0.179 0.000 1.176 237 A CA 1.188 53.109 52.037 -0.193 0.000 0.631 237 A CB -0.633 18.039 19.000 -0.546 0.000 0.814 237 A HN 0.291 nan 8.150 nan 0.000 0.446 238 I N -0.492 119.970 120.570 -0.180 0.000 2.163 238 I HA -0.257 3.914 4.170 0.002 0.000 0.240 238 I C 3.018 179.096 176.117 -0.066 0.000 1.081 238 I CA 1.058 62.279 61.300 -0.132 0.000 1.353 238 I CB -0.401 37.523 38.000 -0.128 0.000 1.054 238 I HN 0.352 nan 8.210 nan 0.000 0.407 239 A N 0.745 123.534 122.820 -0.050 0.000 1.940 239 A HA -0.238 4.083 4.320 0.002 0.000 0.219 239 A C 2.505 180.090 177.584 0.001 0.000 1.176 239 A CA 2.064 54.089 52.037 -0.021 0.000 0.631 239 A CB -0.902 18.090 19.000 -0.015 0.000 0.814 239 A HN 0.474 nan 8.150 nan 0.000 0.446 240 A N -0.562 122.264 122.820 0.010 0.000 1.902 240 A HA -0.176 4.145 4.320 0.002 0.000 0.217 240 A C 1.981 179.595 177.584 0.050 0.000 1.181 240 A CA 1.631 53.693 52.037 0.043 0.000 0.623 240 A CB -0.451 18.592 19.000 0.072 0.000 0.818 240 A HN 0.624 nan 8.150 nan 0.000 0.443 241 E N -1.040 119.183 120.200 0.039 0.000 2.158 241 E HA -0.150 4.201 4.350 0.002 0.000 0.191 241 E C 1.976 178.594 176.600 0.029 0.000 0.982 241 E CA 0.941 57.370 56.400 0.048 0.000 0.823 241 E CB -0.030 29.698 29.700 0.048 0.000 0.766 241 E HN 0.657 nan 8.360 nan 0.000 0.468 242 E N 0.682 120.889 120.200 0.012 0.000 2.110 242 E HA -0.153 4.198 4.350 0.002 0.000 0.193 242 E C 2.016 178.625 176.600 0.016 0.000 0.988 242 E CA 1.151 57.556 56.400 0.008 0.000 0.804 242 E CB -0.143 29.555 29.700 -0.003 0.000 0.745 242 E HN 0.046 nan 8.360 nan 0.000 0.458 243 S N -0.656 115.057 115.700 0.022 0.000 2.382 243 S HA -0.142 4.329 4.470 0.002 0.000 0.228 243 S C 1.890 176.510 174.600 0.033 0.000 1.027 243 S CA 1.148 59.364 58.200 0.027 0.000 0.991 243 S CB -0.295 62.925 63.200 0.033 0.000 0.823 243 S HN 0.315 nan 8.310 nan 0.000 0.469 244 L N 1.397 122.645 121.223 0.041 0.000 2.056 244 L HA 0.123 4.464 4.340 0.002 0.000 0.207 244 L C 2.270 179.162 176.870 0.038 0.000 1.078 244 L CA 1.850 56.718 54.840 0.046 0.000 0.749 244 L CB -0.752 41.343 42.059 0.060 0.000 0.901 244 L HN 0.191 nan 8.230 nan 0.000 0.433 245 K N -0.285 120.135 120.400 0.033 0.000 2.001 245 K HA -0.278 4.044 4.320 0.002 0.000 0.214 245 K C 2.263 178.876 176.600 0.022 0.000 1.050 245 K CA 2.227 58.530 56.287 0.026 0.000 0.934 245 K CB -0.286 32.226 32.500 0.020 0.000 0.718 245 K HN 0.228 nan 8.250 nan 0.000 0.443 246 K N 0.246 120.658 120.400 0.020 0.000 2.044 246 K HA -0.195 4.126 4.320 0.002 0.000 0.210 246 K C 2.053 178.664 176.600 0.019 0.000 1.049 246 K CA 1.526 57.824 56.287 0.017 0.000 0.927 246 K CB -0.171 32.339 32.500 0.016 0.000 0.713 246 K HN 0.212 nan 8.250 nan 0.000 0.443 247 A N 0.612 123.446 122.820 0.023 0.000 1.972 247 A HA -0.080 4.242 4.320 0.002 0.000 0.219 247 A C 2.080 179.678 177.584 0.024 0.000 1.169 247 A CA 1.800 53.851 52.037 0.024 0.000 0.635 247 A CB -0.511 18.507 19.000 0.029 0.000 0.810 247 A HN 0.453 nan 8.150 nan 0.000 0.446 248 A N -0.520 122.315 122.820 0.025 0.000 2.238 248 A HA 0.435 4.757 4.320 0.002 0.000 0.208 248 A C 1.151 178.747 177.584 0.020 0.000 1.177 248 A CA 0.920 52.971 52.037 0.024 0.000 0.804 248 A CB -0.506 18.510 19.000 0.028 0.000 0.823 248 A HN 0.891 nan 8.150 nan 0.000 0.482 249 S N 0.000 115.711 115.700 0.018 0.000 2.498 249 S HA 0.000 4.471 4.470 0.002 0.000 0.327 249 S CA 0.000 58.209 58.200 0.015 0.000 1.107 249 S CB 0.000 63.208 63.200 0.013 0.000 0.593 249 S HN 0.000 nan 8.310 nan 0.000 0.517