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 3oaz_1_L DATA FIRST_RESID 1 DATA SEQUENCE AVVMTQSPST LSASVGDTIT ITcRASQSIE TWLAWYQQKP GKAPKLLIYK DATA SEQUENCE ASTLKTGVPS RFSGSGSGTE FTLTISGLQF DDFATYHcQH YAGYSATFGQ DATA SEQUENCE GTRVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.019 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 V N 1.910 121.837 119.914 0.021 0.000 2.585 2 V HA 0.328 4.447 4.120 -0.001 0.000 0.296 2 V C 0.063 176.168 176.094 0.018 0.000 1.035 2 V CA 0.334 62.632 62.300 -0.004 0.000 1.084 2 V CB 1.174 32.972 31.823 -0.042 0.000 0.953 2 V HN 0.259 nan 8.190 nan 0.000 0.483 3 V N 6.614 126.535 119.914 0.012 0.000 2.448 3 V HA 0.481 4.600 4.120 -0.001 0.000 0.295 3 V C 0.015 176.125 176.094 0.027 0.000 1.025 3 V CA -0.734 61.583 62.300 0.029 0.000 0.859 3 V CB 1.729 33.572 31.823 0.033 0.000 0.988 3 V HN 0.717 nan 8.190 nan 0.000 0.431 4 M N 4.309 123.932 119.600 0.038 0.000 2.300 4 M HA 0.529 5.009 4.480 -0.001 0.000 0.348 4 M C 0.010 176.351 176.300 0.069 0.000 1.151 4 M CA -0.315 55.008 55.300 0.040 0.000 1.046 4 M CB 1.409 34.019 32.600 0.016 0.000 1.647 4 M HN 0.806 nan 8.290 nan 0.000 0.451 5 T N 0.785 115.388 114.554 0.081 0.000 2.848 5 T HA 0.678 5.027 4.350 -0.001 0.000 0.285 5 T C -0.475 174.301 174.700 0.126 0.000 0.995 5 T CA -0.913 61.246 62.100 0.098 0.000 0.970 5 T CB 2.022 70.940 68.868 0.084 0.000 0.976 5 T HN 0.602 nan 8.240 nan 0.000 0.441 6 Q N 1.439 121.328 119.800 0.148 0.000 2.266 6 Q HA 0.710 5.049 4.340 -0.001 0.000 0.261 6 Q C -0.650 175.453 176.000 0.171 0.000 0.985 6 Q CA -0.852 55.068 55.803 0.196 0.000 0.873 6 Q CB 1.976 30.859 28.738 0.242 0.000 1.306 6 Q HN 0.967 nan 8.270 nan 0.000 0.447 7 S N 1.113 116.921 115.700 0.180 0.000 2.546 7 S HA 0.696 5.166 4.470 -0.001 0.000 0.274 7 S C -2.811 171.867 174.600 0.130 0.000 1.121 7 S CA -1.487 56.795 58.200 0.136 0.000 0.887 7 S CB 2.020 65.282 63.200 0.104 0.000 1.094 7 S HN 0.339 nan 8.310 nan 0.000 0.474 8 P HA 0.269 nan 4.420 nan 0.000 0.277 8 P C 0.892 178.257 177.300 0.109 0.000 1.271 8 P CA -0.527 62.628 63.100 0.093 0.000 0.795 8 P CB 0.758 32.503 31.700 0.075 0.000 1.101 9 S N -1.033 114.722 115.700 0.092 0.000 2.387 9 S HA 0.014 4.483 4.470 -0.001 0.000 0.226 9 S C 0.699 175.357 174.600 0.096 0.000 1.026 9 S CA 0.878 59.135 58.200 0.095 0.000 0.972 9 S CB -0.840 62.402 63.200 0.072 0.000 0.814 9 S HN 0.555 nan 8.310 nan 0.000 0.477 10 T N 1.497 116.101 114.554 0.084 0.000 2.886 10 T HA 0.640 4.990 4.350 -0.001 0.000 0.292 10 T C -1.400 173.362 174.700 0.103 0.000 1.012 10 T CA -0.593 61.563 62.100 0.093 0.000 0.982 10 T CB 2.037 70.941 68.868 0.059 0.000 1.018 10 T HN 0.315 nan 8.240 nan 0.000 0.451 11 L N 2.368 123.672 121.223 0.135 0.000 2.406 11 L HA 0.679 5.019 4.340 -0.001 0.000 0.272 11 L C -0.453 176.528 176.870 0.185 0.000 0.980 11 L CA -0.489 54.429 54.840 0.130 0.000 0.831 11 L CB 1.653 43.773 42.059 0.101 0.000 1.253 11 L HN 0.651 nan 8.230 nan 0.000 0.406 12 S N 4.033 119.843 115.700 0.182 0.000 2.422 12 S HA 0.861 5.330 4.470 -0.001 0.000 0.308 12 S C -0.355 174.371 174.600 0.210 0.000 1.097 12 S CA -0.025 58.322 58.200 0.244 0.000 1.099 12 S CB 0.862 64.218 63.200 0.260 0.000 0.976 12 S HN 0.790 nan 8.310 nan 0.000 0.471 13 A N 3.912 126.897 122.820 0.275 0.000 2.564 13 A HA 0.873 5.193 4.320 -0.001 0.000 0.288 13 A C -0.627 177.120 177.584 0.272 0.000 1.164 13 A CA -0.760 51.405 52.037 0.213 0.000 0.712 13 A CB 1.518 20.592 19.000 0.123 0.000 1.303 13 A HN 0.684 nan 8.150 nan 0.000 0.418 14 S N -0.609 115.185 115.700 0.157 0.000 2.578 14 S HA 0.557 5.027 4.470 -0.001 0.000 0.301 14 S C -0.152 174.494 174.600 0.077 0.000 1.091 14 S CA -0.594 57.682 58.200 0.126 0.000 1.032 14 S CB 1.615 64.835 63.200 0.033 0.000 1.064 14 S HN 0.766 nan 8.310 nan 0.000 0.508 15 V N 2.200 122.111 119.914 -0.006 0.000 2.644 15 V HA 0.299 4.419 4.120 -0.001 0.000 0.305 15 V C 1.513 177.529 176.094 -0.130 0.000 1.053 15 V CA 1.903 64.098 62.300 -0.175 0.000 1.186 15 V CB -0.096 31.452 31.823 -0.459 0.000 0.895 15 V HN 1.328 nan 8.190 nan 0.000 0.490 16 G N 3.648 112.364 108.800 -0.141 0.000 2.213 16 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.236 16 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.236 16 G C -0.023 174.813 174.900 -0.106 0.000 0.991 16 G CA 0.064 45.098 45.100 -0.111 0.000 0.629 16 G HN 0.677 nan 8.290 nan 0.000 0.517 17 D N 0.996 121.334 120.400 -0.104 0.000 2.357 17 D HA 0.522 5.162 4.640 -0.001 0.000 0.242 17 D C 0.460 176.679 176.300 -0.134 0.000 1.153 17 D CA 0.707 54.651 54.000 -0.095 0.000 0.918 17 D CB 0.804 41.563 40.800 -0.067 0.000 1.181 17 D HN 0.067 nan 8.370 nan 0.000 0.435 18 T N 1.156 115.638 114.554 -0.119 0.000 2.758 18 T HA 0.561 4.911 4.350 -0.001 0.000 0.285 18 T C 0.184 174.800 174.700 -0.140 0.000 0.981 18 T CA -0.579 61.433 62.100 -0.147 0.000 0.965 18 T CB 0.195 68.989 68.868 -0.123 0.000 0.927 18 T HN 0.270 nan 8.240 nan 0.000 0.448 19 I N 0.866 121.325 120.570 -0.186 0.000 2.740 19 I HA 0.890 5.060 4.170 -0.001 0.000 0.303 19 I C -0.280 175.721 176.117 -0.193 0.000 1.044 19 I CA -0.904 60.296 61.300 -0.167 0.000 1.064 19 I CB 2.587 40.484 38.000 -0.172 0.000 1.249 19 I HN 0.572 nan 8.210 nan 0.000 0.433 20 T N 2.785 117.253 114.554 -0.144 0.000 2.886 20 T HA 0.723 5.073 4.350 -0.001 0.000 0.292 20 T C -0.673 173.959 174.700 -0.113 0.000 1.012 20 T CA -0.575 61.435 62.100 -0.150 0.000 0.982 20 T CB 1.680 70.490 68.868 -0.098 0.000 1.018 20 T HN 0.577 nan 8.240 nan 0.000 0.451 21 I N 3.048 123.525 120.570 -0.155 0.000 2.433 21 I HA 0.468 4.637 4.170 -0.001 0.000 0.292 21 I C 0.515 176.687 176.117 0.092 0.000 1.001 21 I CA -0.836 60.437 61.300 -0.044 0.000 1.119 21 I CB 2.372 40.310 38.000 -0.104 0.000 1.289 21 I HN 0.940 nan 8.210 nan 0.000 0.438 22 T N 1.875 116.553 114.554 0.206 0.000 2.895 22 T HA 0.557 4.906 4.350 -0.001 0.000 0.283 22 T C -0.697 174.244 174.700 0.402 0.000 1.014 22 T CA -0.732 61.540 62.100 0.287 0.000 1.037 22 T CB 1.779 70.749 68.868 0.171 0.000 1.006 22 T HN 0.669 nan 8.240 nan 0.000 0.468 23 c N 3.405 122.267 118.600 0.436 0.000 2.446 23 c HA 0.694 5.263 4.570 -0.001 0.000 0.329 23 c C -0.601 173.672 174.090 0.305 0.000 1.166 23 c CA -0.621 55.895 56.329 0.312 0.000 1.341 23 c CB 0.280 42.869 42.510 0.132 0.000 1.970 23 c HN 1.051 nan 8.230 nan 0.000 0.452 24 R N 3.971 124.594 120.500 0.206 0.000 2.562 24 R HA 0.759 5.099 4.340 -0.001 0.000 0.298 24 R C -0.394 175.990 176.300 0.139 0.000 0.961 24 R CA -0.342 55.868 56.100 0.185 0.000 0.881 24 R CB 1.946 32.316 30.300 0.116 0.000 1.159 24 R HN 0.810 nan 8.270 nan 0.000 0.450 25 A N 0.919 123.829 122.820 0.149 0.000 2.312 25 A HA 0.288 4.607 4.320 -0.001 0.000 0.328 25 A C 0.987 178.594 177.584 0.039 0.000 1.158 25 A CA -0.614 51.465 52.037 0.069 0.000 0.821 25 A CB 1.072 20.108 19.000 0.061 0.000 1.170 25 A HN 0.864 nan 8.150 nan 0.000 0.490 26 S N 0.556 116.263 115.700 0.012 0.000 2.489 26 S HA 0.051 4.520 4.470 -0.001 0.000 0.228 26 S C 0.565 175.165 174.600 0.000 0.000 0.995 26 S CA 0.841 59.047 58.200 0.011 0.000 0.934 26 S CB -0.431 62.775 63.200 0.010 0.000 0.771 26 S HN 0.913 nan 8.310 nan 0.000 0.522 27 Q N -0.238 119.554 119.800 -0.015 0.000 2.565 27 Q HA 0.575 4.915 4.340 -0.001 0.000 0.294 27 Q C -1.012 174.975 176.000 -0.023 0.000 1.005 27 Q CA -0.935 54.858 55.803 -0.017 0.000 0.771 27 Q CB 1.044 29.769 28.738 -0.022 0.000 1.486 27 Q HN 0.002 nan 8.270 nan 0.000 0.422 28 S N 0.488 116.182 115.700 -0.010 0.000 2.552 28 S HA 0.175 4.644 4.470 -0.001 0.000 0.289 28 S C 0.587 175.179 174.600 -0.013 0.000 1.304 28 S CA -0.208 57.996 58.200 0.006 0.000 1.063 28 S CB -0.231 62.976 63.200 0.011 0.000 0.848 28 S HN 0.594 nan 8.310 nan 0.000 0.499 29 I N 0.772 121.353 120.570 0.019 0.000 3.817 29 I HA 0.442 4.611 4.170 -0.001 0.000 0.325 29 I C 0.365 176.552 176.117 0.117 0.000 1.550 29 I CA -0.622 60.669 61.300 -0.014 0.000 1.100 29 I CB -0.432 37.371 38.000 -0.328 0.000 1.216 29 I HN 0.721 nan 8.210 nan 0.000 0.481 30 E N 1.896 122.145 120.200 0.080 0.000 3.289 30 E HA -0.319 4.030 4.350 -0.001 0.000 0.386 30 E C 0.487 177.070 176.600 -0.029 0.000 1.526 30 E CA 2.232 58.607 56.400 -0.041 0.000 1.519 30 E CB -1.285 28.314 29.700 -0.169 0.000 1.657 30 E HN 0.645 nan 8.360 nan 0.000 0.479 31 T N -2.549 111.797 114.554 -0.346 0.000 3.293 31 T HA 0.384 4.733 4.350 -0.001 0.000 0.276 31 T C -0.508 173.956 174.700 -0.392 0.000 1.003 31 T CA -0.398 61.582 62.100 -0.199 0.000 0.916 31 T CB -0.686 68.085 68.868 -0.161 0.000 1.134 31 T HN 0.364 nan 8.240 nan 0.000 0.530 32 W N 1.954 123.141 121.300 -0.187 0.000 1.606 32 W HA 0.636 5.295 4.660 -0.001 0.000 0.455 32 W C -0.264 175.859 176.519 -0.659 0.000 0.711 32 W CA -1.191 55.829 57.345 -0.541 0.000 1.876 32 W CB -0.027 29.151 29.460 -0.469 0.000 1.776 32 W HN 0.263 nan 8.180 nan 0.000 0.229 33 L N 2.061 123.104 121.223 -0.299 0.000 2.436 33 L HA 0.859 5.199 4.340 -0.001 0.000 0.268 33 L C -0.564 176.343 176.870 0.062 0.000 0.974 33 L CA -0.610 54.054 54.840 -0.294 0.000 0.826 33 L CB 1.459 43.019 42.059 -0.833 0.000 1.291 33 L HN 0.075 nan 8.230 nan 0.000 0.406 34 A N 3.285 126.149 122.820 0.074 0.000 2.413 34 A HA 0.830 5.149 4.320 -0.001 0.000 0.307 34 A C -2.128 175.323 177.584 -0.221 0.000 1.087 34 A CA -0.454 51.602 52.037 0.031 0.000 0.750 34 A CB 0.934 19.932 19.000 -0.003 0.000 1.296 34 A HN 0.711 nan 8.150 nan 0.000 0.423 35 W N 0.194 121.438 121.300 -0.094 0.000 2.587 35 W HA 0.655 5.315 4.660 -0.001 0.000 0.324 35 W C -1.176 175.230 176.519 -0.188 0.000 1.040 35 W CA 0.045 57.405 57.345 0.025 0.000 1.222 35 W CB 1.494 31.012 29.460 0.096 0.000 1.381 35 W HN 0.606 nan 8.180 nan 0.000 0.483 36 Y N 1.267 121.860 120.300 0.488 0.000 2.485 36 Y HA 0.352 4.902 4.550 -0.001 0.000 0.345 36 Y C 0.143 176.195 175.900 0.254 0.000 0.998 36 Y CA -1.304 56.992 58.100 0.327 0.000 1.059 36 Y CB 1.943 40.591 38.460 0.314 0.000 1.234 36 Y HN 0.295 nan 8.280 nan 0.000 0.461 37 Q N 2.596 122.523 119.800 0.210 0.000 2.245 37 Q HA 0.427 4.766 4.340 -0.001 0.000 0.256 37 Q C -1.423 174.546 176.000 -0.053 0.000 0.942 37 Q CA -0.769 54.948 55.803 -0.144 0.000 0.896 37 Q CB 1.709 30.348 28.738 -0.166 0.000 1.272 37 Q HN 0.804 nan 8.270 nan 0.000 0.442 38 Q N 2.809 122.501 119.800 -0.180 0.000 2.268 38 Q HA 0.357 4.696 4.340 -0.001 0.000 0.266 38 Q C -1.664 174.296 176.000 -0.066 0.000 1.006 38 Q CA -0.560 55.222 55.803 -0.035 0.000 0.824 38 Q CB 1.723 30.535 28.738 0.122 0.000 1.306 38 Q HN 0.536 nan 8.270 nan 0.000 0.424 39 K N 3.042 123.432 120.400 -0.016 0.000 2.139 39 K HA 0.544 4.864 4.320 -0.001 0.000 0.243 39 K C -2.522 174.094 176.600 0.027 0.000 0.983 39 K CA -2.057 54.236 56.287 0.010 0.000 0.890 39 K CB 1.068 33.584 32.500 0.027 0.000 1.090 39 K HN 0.400 nan 8.250 nan 0.000 0.445 40 P HA -0.037 nan 4.420 nan 0.000 0.263 40 P C 0.368 177.685 177.300 0.028 0.000 1.195 40 P CA 0.902 64.026 63.100 0.039 0.000 0.762 40 P CB 0.280 32.010 31.700 0.050 0.000 0.799 41 G N 1.521 110.334 108.800 0.021 0.000 2.155 41 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.257 41 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.257 41 G C 0.169 175.074 174.900 0.008 0.000 0.983 41 G CA 0.042 45.149 45.100 0.013 0.000 0.676 41 G HN 0.493 nan 8.290 nan 0.000 0.528 42 K N -0.117 120.290 120.400 0.011 0.000 2.295 42 K HA 0.817 5.137 4.320 -0.001 0.000 0.239 42 K C 0.520 177.122 176.600 0.003 0.000 0.991 42 K CA -0.124 56.168 56.287 0.009 0.000 0.845 42 K CB 1.677 34.187 32.500 0.016 0.000 1.197 42 K HN 0.612 nan 8.250 nan 0.000 0.441 43 A N 2.133 124.954 122.820 0.001 0.000 2.445 43 A HA 0.379 4.698 4.320 -0.001 0.000 0.242 43 A C -2.142 175.451 177.584 0.015 0.000 1.075 43 A CA -0.883 51.151 52.037 -0.006 0.000 0.777 43 A CB -0.671 18.326 19.000 -0.005 0.000 1.013 43 A HN 0.321 nan 8.150 nan 0.000 0.493 44 P HA 0.180 nan 4.420 nan 0.000 0.267 44 P C -0.736 176.647 177.300 0.139 0.000 1.200 44 P CA 0.231 63.379 63.100 0.079 0.000 0.772 44 P CB 0.390 32.073 31.700 -0.028 0.000 0.855 45 K N 2.009 122.528 120.400 0.200 0.000 2.323 45 K HA 0.348 4.668 4.320 -0.001 0.000 0.259 45 K C -0.650 176.092 176.600 0.236 0.000 0.947 45 K CA -1.122 55.267 56.287 0.170 0.000 0.819 45 K CB 1.441 33.980 32.500 0.066 0.000 1.109 45 K HN 0.296 nan 8.250 nan 0.000 0.429 46 L N 4.768 126.111 121.223 0.199 0.000 2.462 46 L HA 0.025 4.364 4.340 -0.001 0.000 0.272 46 L C 0.332 177.159 176.870 -0.072 0.000 1.166 46 L CA 0.705 55.508 54.840 -0.063 0.000 0.880 46 L CB 0.109 42.131 42.059 -0.062 0.000 1.142 46 L HN 0.758 nan 8.230 nan 0.000 0.473 47 L N 5.214 126.373 121.223 -0.107 0.000 2.347 47 L HA 0.323 4.662 4.340 -0.001 0.000 0.196 47 L C 0.289 177.166 176.870 0.010 0.000 1.072 47 L CA 0.278 55.068 54.840 -0.084 0.000 0.817 47 L CB 0.105 42.081 42.059 -0.138 0.000 1.029 47 L HN 0.480 nan 8.230 nan 0.000 0.478 48 I N -0.976 119.643 120.570 0.082 0.000 2.686 48 I HA 0.289 4.459 4.170 -0.001 0.000 0.295 48 I C -1.326 174.917 176.117 0.211 0.000 1.114 48 I CA -0.861 60.525 61.300 0.144 0.000 1.038 48 I CB 2.478 40.606 38.000 0.214 0.000 1.238 48 I HN -0.026 nan 8.210 nan 0.000 0.420 49 Y N 2.138 122.481 120.300 0.072 0.000 2.644 49 Y HA 0.531 5.080 4.550 -0.001 0.000 0.338 49 Y C 0.073 176.073 175.900 0.167 0.000 1.119 49 Y CA -1.791 56.377 58.100 0.112 0.000 1.060 49 Y CB 0.955 39.428 38.460 0.023 0.000 1.294 49 Y HN 0.485 nan 8.280 nan 0.000 0.472 50 K N 0.922 121.534 120.400 0.353 0.000 3.016 50 K HA -0.292 4.028 4.320 -0.001 0.000 0.262 50 K C 0.852 177.451 176.600 -0.002 0.000 1.043 50 K CA 0.972 57.321 56.287 0.103 0.000 0.761 50 K CB -1.571 30.934 32.500 0.009 0.000 1.230 50 K HN 1.673 nan 8.250 nan 0.000 0.485 51 A N -1.759 121.107 122.820 0.077 0.000 3.870 51 A HA -0.372 3.948 4.320 -0.001 0.000 0.246 51 A C 1.363 179.060 177.584 0.189 0.000 0.669 51 A CA 2.957 55.096 52.037 0.170 0.000 1.221 51 A CB -1.947 17.213 19.000 0.266 0.000 1.199 51 A HN 1.149 nan 8.150 nan 0.000 0.685 52 S N -2.780 112.948 115.700 0.046 0.000 2.787 52 S HA 0.397 4.867 4.470 -0.001 0.000 0.255 52 S C 0.300 174.851 174.600 -0.082 0.000 1.051 52 S CA 0.932 59.139 58.200 0.011 0.000 1.124 52 S CB 0.130 63.332 63.200 0.003 0.000 1.104 52 S HN 0.902 nan 8.310 nan 0.000 0.623 53 T N 4.039 118.457 114.554 -0.228 0.000 2.743 53 T HA 0.558 4.907 4.350 -0.001 0.000 0.293 53 T C -0.548 173.953 174.700 -0.331 0.000 0.945 53 T CA -0.292 61.582 62.100 -0.377 0.000 1.030 53 T CB 0.738 69.162 68.868 -0.740 0.000 0.912 53 T HN 0.107 nan 8.240 nan 0.000 0.483 54 L N 3.659 124.805 121.223 -0.128 0.000 2.380 54 L HA 0.332 4.672 4.340 -0.001 0.000 0.273 54 L C 0.774 177.682 176.870 0.063 0.000 1.138 54 L CA 0.062 54.892 54.840 -0.017 0.000 0.832 54 L CB 0.357 42.427 42.059 0.017 0.000 1.124 54 L HN 0.509 nan 8.230 nan 0.000 0.454 55 K N 1.086 121.577 120.400 0.151 0.000 2.319 55 K HA 0.127 4.447 4.320 -0.001 0.000 0.265 55 K C -0.040 176.615 176.600 0.092 0.000 1.000 55 K CA -0.336 56.065 56.287 0.190 0.000 0.943 55 K CB 0.553 33.127 32.500 0.124 0.000 0.950 55 K HN 0.795 nan 8.250 nan 0.000 0.485 56 T N 0.269 114.874 114.554 0.085 0.000 2.940 56 T HA 0.236 4.586 4.350 -0.001 0.000 0.309 56 T C 1.085 175.806 174.700 0.036 0.000 1.056 56 T CA 0.108 62.240 62.100 0.053 0.000 1.137 56 T CB 0.773 69.669 68.868 0.046 0.000 0.976 56 T HN 0.867 nan 8.240 nan 0.000 0.547 57 G N 1.249 110.068 108.800 0.032 0.000 2.176 57 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.253 57 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.253 57 G C 0.038 174.952 174.900 0.022 0.000 0.979 57 G CA -0.125 44.991 45.100 0.027 0.000 0.641 57 G HN 1.085 nan 8.290 nan 0.000 0.530 58 V N 2.908 122.833 119.914 0.017 0.000 2.432 58 V HA 0.486 4.605 4.120 -0.001 0.000 0.275 58 V C -1.282 174.859 176.094 0.078 0.000 1.043 58 V CA -1.477 60.821 62.300 -0.004 0.000 0.925 58 V CB 1.381 33.166 31.823 -0.063 0.000 0.985 58 V HN 0.193 nan 8.190 nan 0.000 0.466 59 P HA 0.097 nan 4.420 nan 0.000 0.269 59 P C 0.866 178.295 177.300 0.215 0.000 1.209 59 P CA -0.118 63.096 63.100 0.189 0.000 0.776 59 P CB 0.584 32.417 31.700 0.222 0.000 0.876 60 S N 2.356 118.120 115.700 0.106 0.000 2.507 60 S HA -0.182 4.288 4.470 -0.001 0.000 0.235 60 S C 1.514 176.127 174.600 0.023 0.000 0.988 60 S CA 0.454 58.692 58.200 0.063 0.000 0.944 60 S CB -0.752 62.463 63.200 0.026 0.000 0.762 60 S HN 0.598 nan 8.310 nan 0.000 0.526 61 R N -0.049 120.443 120.500 -0.015 0.000 2.285 61 R HA 0.104 4.443 4.340 -0.001 0.000 0.213 61 R C -0.414 175.700 176.300 -0.309 0.000 1.068 61 R CA 0.426 56.419 56.100 -0.177 0.000 1.004 61 R CB -0.584 29.559 30.300 -0.262 0.000 0.873 61 R HN 0.411 nan 8.270 nan 0.000 0.467 62 F N 1.912 121.808 119.950 -0.090 0.000 2.404 62 F HA 0.303 4.829 4.527 -0.001 0.000 0.345 62 F C 0.404 176.137 175.800 -0.112 0.000 1.110 62 F CA -0.244 57.682 58.000 -0.122 0.000 1.130 62 F CB 1.670 40.618 39.000 -0.086 0.000 1.129 62 F HN 0.097 nan 8.300 nan 0.000 0.500 63 S N 1.435 117.137 115.700 0.004 0.000 2.579 63 S HA 0.929 5.398 4.470 -0.001 0.000 0.272 63 S C -0.755 173.805 174.600 -0.065 0.000 1.141 63 S CA -0.857 57.331 58.200 -0.021 0.000 0.843 63 S CB 1.790 64.963 63.200 -0.046 0.000 1.122 63 S HN 0.935 nan 8.310 nan 0.000 0.468 64 G N -0.157 108.637 108.800 -0.011 0.000 2.571 64 G HA2 0.713 4.672 3.960 -0.001 0.000 0.304 64 G HA3 0.713 4.672 3.960 -0.001 0.000 0.304 64 G C -1.174 173.782 174.900 0.094 0.000 1.314 64 G CA -0.636 44.491 45.100 0.045 0.000 0.975 64 G HN 0.919 nan 8.290 nan 0.000 0.485 65 S N -0.950 114.836 115.700 0.142 0.000 2.685 65 S HA 0.952 5.421 4.470 -0.001 0.000 0.282 65 S C -0.039 174.654 174.600 0.154 0.000 1.159 65 S CA 0.648 58.913 58.200 0.107 0.000 0.833 65 S CB 1.538 64.754 63.200 0.027 0.000 1.151 65 S HN 2.546 nan 8.310 nan 0.000 0.485 66 G N 0.823 109.632 108.800 0.014 0.000 2.497 66 G HA2 0.381 4.340 3.960 -0.001 0.000 0.686 66 G HA3 0.381 4.340 3.960 -0.001 0.000 0.686 66 G C -0.790 173.923 174.900 -0.312 0.000 1.288 66 G CA -0.040 44.918 45.100 -0.236 0.000 0.899 66 G HN 1.916 nan 8.290 nan 0.000 0.608 67 S N -0.898 114.424 115.700 -0.631 0.000 2.567 67 S HA 0.976 5.446 4.470 -0.001 0.000 0.270 67 S C 0.917 175.250 174.600 -0.445 0.000 1.152 67 S CA 0.711 58.699 58.200 -0.353 0.000 0.835 67 S CB 1.401 64.516 63.200 -0.141 0.000 1.115 67 S HN 3.106 nan 8.310 nan 0.000 0.459 68 G N 1.676 110.405 108.800 -0.119 0.000 3.594 68 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.285 68 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.285 68 G C 0.824 175.725 174.900 0.001 0.000 1.551 68 G CA 1.216 46.279 45.100 -0.063 0.000 1.061 68 G HN 2.260 nan 8.290 nan 0.000 0.624 69 T N -1.506 112.977 114.554 -0.118 0.000 3.043 69 T HA 0.523 4.872 4.350 -0.001 0.000 0.272 69 T C 0.136 174.811 174.700 -0.041 0.000 0.990 69 T CA 1.055 63.166 62.100 0.018 0.000 0.897 69 T CB 0.799 69.671 68.868 0.007 0.000 1.111 69 T HN 0.592 nan 8.240 nan 0.000 0.529 70 E N 0.975 120.928 120.200 -0.411 0.000 2.224 70 E HA 0.609 4.959 4.350 -0.001 0.000 0.265 70 E C -1.630 174.614 176.600 -0.593 0.000 0.878 70 E CA -0.562 55.679 56.400 -0.265 0.000 0.759 70 E CB 2.036 31.638 29.700 -0.163 0.000 1.164 70 E HN 0.322 nan 8.360 nan 0.000 0.414 71 F N 0.255 120.272 119.950 0.113 0.000 2.599 71 F HA 0.488 5.015 4.527 -0.001 0.000 0.311 71 F C 0.273 176.245 175.800 0.287 0.000 1.076 71 F CA -0.708 57.408 58.000 0.194 0.000 0.937 71 F CB 2.354 41.483 39.000 0.215 0.000 1.282 71 F HN 0.229 nan 8.300 nan 0.000 0.460 72 T N 0.211 115.034 114.554 0.448 0.000 2.912 72 T HA 0.708 5.058 4.350 -0.001 0.000 0.299 72 T C -1.682 173.036 174.700 0.030 0.000 1.052 72 T CA -0.753 61.496 62.100 0.247 0.000 0.996 72 T CB 1.836 70.744 68.868 0.067 0.000 1.070 72 T HN 0.604 nan 8.240 nan 0.000 0.465 73 L N 2.004 122.953 121.223 -0.458 0.000 2.307 73 L HA 0.759 5.099 4.340 -0.001 0.000 0.284 73 L C -0.545 176.039 176.870 -0.477 0.000 1.023 73 L CA 0.102 54.447 54.840 -0.824 0.000 0.810 73 L CB 1.833 42.824 42.059 -1.780 0.000 1.231 73 L HN 0.947 nan 8.230 nan 0.000 0.423 74 T N 6.412 120.758 114.554 -0.346 0.000 2.807 74 T HA 0.618 4.968 4.350 -0.001 0.000 0.279 74 T C -0.316 174.174 174.700 -0.351 0.000 0.993 74 T CA -0.137 61.790 62.100 -0.289 0.000 0.970 74 T CB 0.952 69.704 68.868 -0.193 0.000 0.950 74 T HN 0.440 nan 8.240 nan 0.000 0.441 75 I N 2.419 122.739 120.570 -0.417 0.000 2.382 75 I HA 0.321 4.491 4.170 -0.001 0.000 0.286 75 I C 0.030 175.904 176.117 -0.406 0.000 1.002 75 I CA -0.651 60.309 61.300 -0.567 0.000 1.135 75 I CB 1.653 39.209 38.000 -0.740 0.000 1.288 75 I HN 0.483 nan 8.210 nan 0.000 0.448 76 S N 4.723 120.211 115.700 -0.354 0.000 2.434 76 S HA 0.576 5.046 4.470 -0.001 0.000 0.318 76 S C 0.568 175.030 174.600 -0.229 0.000 1.062 76 S CA -0.479 57.577 58.200 -0.240 0.000 1.116 76 S CB 1.040 64.133 63.200 -0.178 0.000 0.977 76 S HN 1.063 nan 8.310 nan 0.000 0.480 77 G N 2.649 111.322 108.800 -0.211 0.000 2.742 77 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.257 77 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.257 77 G C -0.410 174.353 174.900 -0.228 0.000 1.143 77 G CA -0.938 44.052 45.100 -0.183 0.000 1.064 77 G HN 0.624 nan 8.290 nan 0.000 0.529 78 L N 0.440 121.507 121.223 -0.260 0.000 2.578 78 L HA 0.321 4.660 4.340 -0.001 0.000 0.279 78 L C 0.865 177.569 176.870 -0.277 0.000 1.227 78 L CA 1.068 55.711 54.840 -0.327 0.000 0.900 78 L CB 0.428 42.275 42.059 -0.354 0.000 1.144 78 L HN 0.604 nan 8.230 nan 0.000 0.496 79 Q N 3.324 122.972 119.800 -0.253 0.000 2.297 79 Q HA 0.249 4.588 4.340 -0.001 0.000 0.269 79 Q C 0.691 176.663 176.000 -0.046 0.000 1.051 79 Q CA -0.684 55.034 55.803 -0.143 0.000 0.869 79 Q CB 1.182 29.902 28.738 -0.029 0.000 1.346 79 Q HN 0.588 nan 8.270 nan 0.000 0.457 80 F N 0.562 120.633 119.950 0.203 0.000 2.161 80 F HA -0.256 4.270 4.527 -0.001 0.000 0.300 80 F C 1.851 177.839 175.800 0.312 0.000 1.089 80 F CA 1.413 59.635 58.000 0.371 0.000 1.282 80 F CB 0.130 39.261 39.000 0.218 0.000 1.010 80 F HN 0.695 nan 8.300 nan 0.000 0.485 81 D N 0.057 120.662 120.400 0.341 0.000 2.309 81 D HA -0.157 4.482 4.640 -0.001 0.000 0.212 81 D C 1.334 177.770 176.300 0.227 0.000 0.968 81 D CA 1.119 55.270 54.000 0.252 0.000 0.882 81 D CB -0.230 40.685 40.800 0.192 0.000 0.918 81 D HN 0.182 nan 8.370 nan 0.000 0.503 82 D N -0.981 119.501 120.400 0.137 0.000 2.349 82 D HA -0.022 4.617 4.640 -0.001 0.000 0.215 82 D C -0.056 176.288 176.300 0.074 0.000 1.016 82 D CA 0.024 54.095 54.000 0.119 0.000 0.870 82 D CB -0.185 40.559 40.800 -0.093 0.000 0.917 82 D HN 0.258 nan 8.370 nan 0.000 0.524 83 F N 1.340 121.432 119.950 0.238 0.000 2.502 83 F HA 0.409 4.936 4.527 -0.001 0.000 0.371 83 F C 0.955 176.851 175.800 0.161 0.000 1.083 83 F CA -0.155 57.976 58.000 0.218 0.000 1.174 83 F CB 0.612 39.732 39.000 0.200 0.000 1.096 83 F HN -0.151 nan 8.300 nan 0.000 0.545 84 A N 1.898 124.870 122.820 0.254 0.000 2.456 84 A HA 0.638 4.957 4.320 -0.001 0.000 0.294 84 A C -0.966 176.574 177.584 -0.073 0.000 1.057 84 A CA -0.934 51.104 52.037 0.003 0.000 0.623 84 A CB 0.520 19.380 19.000 -0.234 0.000 1.338 84 A HN 0.367 nan 8.150 nan 0.000 0.464 85 T N 0.923 115.341 114.554 -0.227 0.000 2.875 85 T HA 0.631 4.981 4.350 -0.001 0.000 0.284 85 T C -1.349 173.005 174.700 -0.578 0.000 0.995 85 T CA 0.412 62.364 62.100 -0.248 0.000 1.060 85 T CB 0.245 68.978 68.868 -0.223 0.000 0.967 85 T HN 0.347 nan 8.240 nan 0.000 0.476 86 Y N 2.002 122.238 120.300 -0.107 0.000 2.364 86 Y HA 0.411 4.961 4.550 -0.001 0.000 0.340 86 Y C 0.607 176.544 175.900 0.063 0.000 0.975 86 Y CA -0.974 57.150 58.100 0.040 0.000 1.089 86 Y CB 1.228 39.800 38.460 0.186 0.000 1.192 86 Y HN 0.580 nan 8.280 nan 0.000 0.454 87 H N 1.990 121.385 119.070 0.541 0.000 2.547 87 H HA 0.383 4.938 4.556 -0.001 0.000 0.342 87 H C -0.430 175.170 175.328 0.453 0.000 1.048 87 H CA -1.108 55.205 56.048 0.442 0.000 1.204 87 H CB 1.274 31.234 29.762 0.330 0.000 1.493 87 H HN 0.889 nan 8.280 nan 0.000 0.511 88 c N 2.751 121.494 118.600 0.239 0.000 2.459 88 c HA 0.664 5.234 4.570 -0.001 0.000 0.374 88 c C 0.163 174.249 174.090 -0.006 0.000 1.241 88 c CA -0.597 55.526 56.329 -0.344 0.000 2.352 88 c CB 0.914 42.809 42.510 -1.026 0.000 2.490 88 c HN 0.865 nan 8.230 nan 0.000 0.583 89 Q N 1.245 120.963 119.800 -0.137 0.000 2.289 89 Q HA 0.301 4.641 4.340 -0.001 0.000 0.270 89 Q C -1.624 174.279 176.000 -0.162 0.000 1.038 89 Q CA -0.255 55.421 55.803 -0.212 0.000 0.812 89 Q CB 1.446 30.079 28.738 -0.175 0.000 1.300 89 Q HN 1.028 nan 8.270 nan 0.000 0.427 90 H N 3.727 122.629 119.070 -0.280 0.000 2.562 90 H HA 0.381 4.937 4.556 -0.001 0.000 0.314 90 H C -1.721 173.509 175.328 -0.162 0.000 1.079 90 H CA -0.022 55.881 56.048 -0.241 0.000 1.349 90 H CB 0.332 29.968 29.762 -0.210 0.000 1.432 90 H HN 0.506 nan 8.280 nan 0.000 0.479 91 Y N 2.862 122.762 120.300 -0.667 0.000 2.376 91 Y HA 0.810 5.359 4.550 -0.001 0.000 0.340 91 Y C -0.891 174.570 175.900 -0.732 0.000 0.965 91 Y CA -1.071 56.667 58.100 -0.603 0.000 1.078 91 Y CB 0.821 39.101 38.460 -0.299 0.000 1.193 91 Y HN 0.781 nan 8.280 nan 0.000 0.452 92 A N 2.105 124.617 122.820 -0.514 0.000 2.389 92 A HA 0.699 5.018 4.320 -0.001 0.000 0.293 92 A C 1.296 178.644 177.584 -0.393 0.000 1.186 92 A CA -0.530 51.221 52.037 -0.475 0.000 0.828 92 A CB 0.617 19.430 19.000 -0.312 0.000 1.369 92 A HN 1.169 nan 8.150 nan 0.000 0.446 93 G N -1.445 107.060 108.800 -0.491 0.000 2.442 93 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.219 93 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.219 93 G C 0.510 174.855 174.900 -0.925 0.000 1.141 93 G CA 1.746 46.382 45.100 -0.774 0.000 0.763 93 G HN 0.627 nan 8.290 nan 0.000 0.554 94 Y N 0.064 120.300 120.300 -0.107 0.000 2.717 94 Y HA 0.400 4.950 4.550 -0.001 0.000 0.250 94 Y C 0.681 176.538 175.900 -0.072 0.000 1.149 94 Y CA -0.478 57.576 58.100 -0.077 0.000 1.211 94 Y CB 0.272 38.696 38.460 -0.060 0.000 1.289 94 Y HN 0.300 nan 8.280 nan 0.000 0.552 95 S N -0.429 115.258 115.700 -0.021 0.000 2.636 95 S HA 0.954 5.424 4.470 -0.001 0.000 0.268 95 S C -0.947 173.578 174.600 -0.124 0.000 1.159 95 S CA -0.373 57.804 58.200 -0.037 0.000 0.815 95 S CB 1.915 65.112 63.200 -0.005 0.000 1.130 95 S HN 0.364 nan 8.310 nan 0.000 0.471 96 A N -0.045 122.702 122.820 -0.122 0.000 2.599 96 A HA 0.950 5.269 4.320 -0.001 0.000 0.290 96 A C -0.625 176.846 177.584 -0.188 0.000 1.101 96 A CA -0.393 51.505 52.037 -0.231 0.000 0.674 96 A CB 1.202 20.024 19.000 -0.298 0.000 1.277 96 A HN 1.578 nan 8.150 nan 0.000 0.419 97 T N -0.505 113.870 114.554 -0.299 0.000 2.889 97 T HA 0.675 5.025 4.350 -0.001 0.000 0.315 97 T C -1.884 172.618 174.700 -0.331 0.000 1.291 97 T CA -0.255 61.747 62.100 -0.164 0.000 1.028 97 T CB 0.525 69.392 68.868 -0.002 0.000 1.235 97 T HN 0.591 nan 8.240 nan 0.000 0.491 98 F N 1.034 120.986 119.950 0.003 0.000 2.556 98 F HA 0.720 5.246 4.527 -0.001 0.000 0.327 98 F C 1.247 177.065 175.800 0.029 0.000 1.059 98 F CA -0.521 57.483 58.000 0.006 0.000 0.953 98 F CB 1.569 40.547 39.000 -0.037 0.000 1.227 98 F HN 0.739 nan 8.300 nan 0.000 0.478 99 G N 0.222 109.167 108.800 0.241 0.000 2.611 99 G HA2 0.240 4.199 3.960 -0.001 0.000 0.273 99 G HA3 0.240 4.199 3.960 -0.001 0.000 0.273 99 G C 0.370 175.409 174.900 0.232 0.000 1.305 99 G CA -0.396 44.819 45.100 0.193 0.000 1.010 99 G HN 0.652 nan 8.290 nan 0.000 0.509 100 Q N -0.397 119.519 119.800 0.193 0.000 2.403 100 Q HA 0.270 4.609 4.340 -0.001 0.000 0.203 100 Q C 0.789 176.919 176.000 0.217 0.000 0.932 100 Q CA 0.844 56.750 55.803 0.172 0.000 0.945 100 Q CB -0.159 28.654 28.738 0.126 0.000 1.045 100 Q HN 1.790 nan 8.270 nan 0.000 0.511 101 G N 0.423 109.393 108.800 0.284 0.000 2.719 101 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.686 101 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.686 101 G C -0.937 174.077 174.900 0.191 0.000 1.201 101 G CA -0.281 44.979 45.100 0.266 0.000 0.768 101 G HN 0.182 nan 8.290 nan 0.000 0.629 102 T N 1.567 116.230 114.554 0.182 0.000 2.847 102 T HA 0.549 4.898 4.350 -0.001 0.000 0.291 102 T C 0.406 175.215 174.700 0.181 0.000 0.998 102 T CA -0.605 61.611 62.100 0.195 0.000 0.967 102 T CB 1.364 70.379 68.868 0.245 0.000 0.954 102 T HN 0.726 nan 8.240 nan 0.000 0.441 103 R N 3.233 123.823 120.500 0.151 0.000 2.202 103 R HA 0.508 4.847 4.340 -0.001 0.000 0.334 103 R C -0.939 175.491 176.300 0.217 0.000 1.036 103 R CA -0.364 55.830 56.100 0.157 0.000 0.878 103 R CB 0.352 30.724 30.300 0.120 0.000 1.067 103 R HN 0.394 nan 8.270 nan 0.000 0.457 104 V N 6.063 126.150 119.914 0.289 0.000 2.364 104 V HA 0.193 4.312 4.120 -0.001 0.000 0.272 104 V C 0.044 176.433 176.094 0.493 0.000 1.036 104 V CA -0.347 62.155 62.300 0.337 0.000 0.880 104 V CB 0.954 32.962 31.823 0.308 0.000 0.991 104 V HN 0.863 nan 8.190 nan 0.000 0.460 105 E N 5.124 125.615 120.200 0.486 0.000 2.320 105 E HA 0.685 5.035 4.350 -0.001 0.000 0.264 105 E C -0.950 175.845 176.600 0.325 0.000 0.923 105 E CA -1.135 55.528 56.400 0.438 0.000 0.796 105 E CB 2.178 32.108 29.700 0.383 0.000 1.262 105 E HN 0.453 nan 8.360 nan 0.000 0.428 106 I N 1.583 122.072 120.570 -0.135 0.000 2.496 106 I HA 0.099 4.269 4.170 -0.001 0.000 0.285 106 I C 0.527 176.629 176.117 -0.025 0.000 1.080 106 I CA -0.306 60.787 61.300 -0.345 0.000 1.404 106 I CB 0.578 38.245 38.000 -0.555 0.000 1.403 106 I HN 0.486 nan 8.210 nan 0.000 0.539 107 K N 7.449 127.865 120.400 0.027 0.000 2.350 107 K HA 0.380 4.699 4.320 -0.001 0.000 0.279 107 K C -0.287 176.194 176.600 -0.198 0.000 1.027 107 K CA -0.239 56.064 56.287 0.027 0.000 0.969 107 K CB 0.673 33.222 32.500 0.082 0.000 0.954 107 K HN 0.721 nan 8.250 nan 0.000 0.474 108 R N 0.300 120.531 120.500 -0.449 0.000 2.844 108 R HA 0.340 4.680 4.340 -0.001 0.000 0.264 108 R C -0.952 175.154 176.300 -0.323 0.000 1.077 108 R CA -1.010 54.824 56.100 -0.443 0.000 0.953 108 R CB 0.172 30.113 30.300 -0.600 0.000 1.272 108 R HN 0.587 nan 8.270 nan 0.000 0.447 109 T N -1.061 113.388 114.554 -0.175 0.000 2.860 109 T HA 0.300 4.649 4.350 -0.001 0.000 0.299 109 T C 0.572 175.336 174.700 0.107 0.000 1.045 109 T CA -0.788 61.304 62.100 -0.012 0.000 1.071 109 T CB 0.918 69.789 68.868 0.005 0.000 0.985 109 T HN 0.304 nan 8.240 nan 0.000 0.537 110 V N 1.753 121.797 119.914 0.217 0.000 2.599 110 V HA 0.452 4.571 4.120 -0.001 0.000 0.300 110 V C 0.731 176.975 176.094 0.251 0.000 1.034 110 V CA 0.110 62.606 62.300 0.325 0.000 1.115 110 V CB -0.066 31.905 31.823 0.246 0.000 0.934 110 V HN 1.232 nan 8.190 nan 0.000 0.485 111 A N 4.754 127.764 122.820 0.316 0.000 2.359 111 A HA 0.837 5.157 4.320 -0.001 0.000 0.303 111 A C 0.020 177.687 177.584 0.138 0.000 1.066 111 A CA -0.260 51.893 52.037 0.194 0.000 0.730 111 A CB 1.304 20.401 19.000 0.162 0.000 1.211 111 A HN 1.288 nan 8.150 nan 0.000 0.439 112 A N 4.170 127.031 122.820 0.068 0.000 2.462 112 A HA 0.642 4.961 4.320 -0.001 0.000 0.243 112 A C -2.195 175.348 177.584 -0.069 0.000 1.076 112 A CA -1.133 50.876 52.037 -0.047 0.000 0.773 112 A CB -0.412 18.593 19.000 0.008 0.000 1.010 112 A HN 0.608 nan 8.150 nan 0.000 0.493 113 P HA 0.137 nan 4.420 nan 0.000 0.271 113 P C -0.522 176.764 177.300 -0.024 0.000 1.218 113 P CA 0.002 63.087 63.100 -0.026 0.000 0.780 113 P CB 0.739 32.307 31.700 -0.219 0.000 0.901 114 S N 1.186 116.916 115.700 0.050 0.000 2.457 114 S HA 0.335 4.805 4.470 -0.001 0.000 0.289 114 S C 0.150 174.663 174.600 -0.145 0.000 1.163 114 S CA -0.617 57.546 58.200 -0.063 0.000 1.078 114 S CB 0.593 63.822 63.200 0.047 0.000 0.987 114 S HN 0.185 nan 8.310 nan 0.000 0.482 115 V N 4.525 124.205 119.914 -0.391 0.000 2.427 115 V HA 0.578 4.697 4.120 -0.001 0.000 0.286 115 V C -0.774 174.925 176.094 -0.659 0.000 1.034 115 V CA -0.511 61.594 62.300 -0.325 0.000 0.893 115 V CB 0.546 32.228 31.823 -0.236 0.000 0.982 115 V HN 0.764 nan 8.190 nan 0.000 0.452 116 F N 4.124 124.014 119.950 -0.100 0.000 2.576 116 F HA 0.683 5.209 4.527 -0.001 0.000 0.313 116 F C -0.213 175.393 175.800 -0.324 0.000 1.078 116 F CA -0.646 57.207 58.000 -0.245 0.000 0.921 116 F CB 2.042 40.854 39.000 -0.314 0.000 1.232 116 F HN 0.313 nan 8.300 nan 0.000 0.459 117 I N 2.289 122.721 120.570 -0.231 0.000 2.545 117 I HA 0.556 4.726 4.170 -0.001 0.000 0.292 117 I C -1.763 174.179 176.117 -0.293 0.000 1.040 117 I CA -0.733 60.506 61.300 -0.102 0.000 1.068 117 I CB 1.506 39.601 38.000 0.159 0.000 1.251 117 I HN 0.441 nan 8.210 nan 0.000 0.424 118 F N 7.446 127.522 119.950 0.211 0.000 2.460 118 F HA 0.534 5.061 4.527 -0.001 0.000 0.341 118 F C -2.263 173.496 175.800 -0.068 0.000 1.130 118 F CA -2.370 55.657 58.000 0.044 0.000 0.962 118 F CB 1.149 40.173 39.000 0.040 0.000 1.171 118 F HN 0.236 nan 8.300 nan 0.000 0.436 119 P HA 0.111 nan 4.420 nan 0.000 0.270 119 P C -2.449 174.722 177.300 -0.216 0.000 1.223 119 P CA -1.008 61.756 63.100 -0.561 0.000 0.785 119 P CB -0.114 31.049 31.700 -0.895 0.000 0.923 120 P HA -0.002 nan 4.420 nan 0.000 0.269 120 P C -0.215 176.975 177.300 -0.183 0.000 1.209 120 P CA 0.158 63.104 63.100 -0.256 0.000 0.776 120 P CB 0.242 31.664 31.700 -0.464 0.000 0.876 121 S N 1.006 116.626 115.700 -0.133 0.000 2.585 121 S HA 0.078 4.547 4.470 -0.001 0.000 0.273 121 S C 0.949 175.500 174.600 -0.081 0.000 1.339 121 S CA -0.422 57.722 58.200 -0.093 0.000 1.028 121 S CB 0.369 63.520 63.200 -0.080 0.000 0.906 121 S HN 0.399 nan 8.310 nan 0.000 0.528 122 D N 1.510 121.880 120.400 -0.051 0.000 2.149 122 D HA -0.145 4.495 4.640 -0.001 0.000 0.198 122 D C 2.050 178.330 176.300 -0.035 0.000 0.990 122 D CA 1.550 55.531 54.000 -0.031 0.000 0.839 122 D CB -0.136 40.655 40.800 -0.015 0.000 0.948 122 D HN 0.849 nan 8.370 nan 0.000 0.460 123 E N 1.282 121.459 120.200 -0.040 0.000 2.085 123 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 123 E C 2.042 178.615 176.600 -0.046 0.000 0.994 123 E CA 0.881 57.258 56.400 -0.038 0.000 0.801 123 E CB -0.657 29.020 29.700 -0.039 0.000 0.743 123 E HN 0.408 nan 8.360 nan 0.000 0.453 124 Q N 0.795 120.557 119.800 -0.064 0.000 2.046 124 Q HA -0.089 4.251 4.340 -0.001 0.000 0.200 124 Q C 2.604 178.560 176.000 -0.074 0.000 0.975 124 Q CA 0.913 56.671 55.803 -0.075 0.000 0.836 124 Q CB -0.035 28.642 28.738 -0.102 0.000 0.896 124 Q HN 0.304 nan 8.270 nan 0.000 0.428 125 L N 0.722 121.896 121.223 -0.081 0.000 2.013 125 L HA -0.242 4.097 4.340 -0.001 0.000 0.212 125 L C 2.667 179.524 176.870 -0.021 0.000 1.073 125 L CA 1.641 56.448 54.840 -0.056 0.000 0.753 125 L CB -0.494 41.547 42.059 -0.031 0.000 0.890 125 L HN 0.225 nan 8.230 nan 0.000 0.432 126 K N 0.130 120.519 120.400 -0.018 0.000 2.152 126 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 126 K C 1.944 178.537 176.600 -0.012 0.000 1.048 126 K CA 1.631 57.912 56.287 -0.009 0.000 0.933 126 K CB -0.035 32.459 32.500 -0.011 0.000 0.721 126 K HN 0.361 nan 8.250 nan 0.000 0.447 127 S N -1.659 114.028 115.700 -0.022 0.000 2.634 127 S HA 0.200 4.669 4.470 -0.001 0.000 0.221 127 S C 1.071 175.659 174.600 -0.020 0.000 0.952 127 S CA 0.279 58.467 58.200 -0.021 0.000 0.930 127 S CB 0.577 63.761 63.200 -0.026 0.000 0.780 127 S HN 0.532 nan 8.310 nan 0.000 0.498 128 G N -0.053 108.737 108.800 -0.017 0.000 2.232 128 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.226 128 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.226 128 G C 0.185 175.075 174.900 -0.017 0.000 0.996 128 G CA 0.112 45.206 45.100 -0.010 0.000 0.626 128 G HN 0.679 nan 8.290 nan 0.000 0.509 129 T N 0.342 114.872 114.554 -0.040 0.000 2.932 129 T HA 0.787 5.136 4.350 -0.001 0.000 0.289 129 T C -0.247 174.380 174.700 -0.121 0.000 1.039 129 T CA 0.362 62.426 62.100 -0.059 0.000 1.024 129 T CB 2.032 70.868 68.868 -0.054 0.000 1.090 129 T HN 1.487 nan 8.240 nan 0.000 0.496 130 A N 1.500 124.223 122.820 -0.162 0.000 2.375 130 A HA 0.679 4.998 4.320 -0.001 0.000 0.291 130 A C -0.328 177.102 177.584 -0.256 0.000 1.160 130 A CA -0.659 51.176 52.037 -0.337 0.000 0.747 130 A CB 0.914 19.553 19.000 -0.602 0.000 1.170 130 A HN 0.613 nan 8.150 nan 0.000 0.458 131 S N 1.293 116.858 115.700 -0.226 0.000 2.433 131 S HA 0.531 5.001 4.470 -0.001 0.000 0.310 131 S C -0.190 174.331 174.600 -0.133 0.000 1.097 131 S CA -0.449 57.661 58.200 -0.150 0.000 1.103 131 S CB 1.217 64.362 63.200 -0.091 0.000 0.992 131 S HN 0.596 nan 8.310 nan 0.000 0.469 132 V N 4.191 124.039 119.914 -0.111 0.000 2.398 132 V HA 0.486 4.606 4.120 -0.001 0.000 0.286 132 V C -0.224 176.005 176.094 0.226 0.000 1.026 132 V CA -0.688 61.641 62.300 0.048 0.000 0.868 132 V CB 1.427 33.262 31.823 0.019 0.000 0.982 132 V HN 0.631 nan 8.190 nan 0.000 0.443 133 V N 3.962 124.129 119.914 0.422 0.000 2.448 133 V HA 0.387 4.507 4.120 -0.001 0.000 0.295 133 V C -0.144 176.329 176.094 0.631 0.000 1.025 133 V CA -0.482 62.124 62.300 0.510 0.000 0.859 133 V CB 1.742 33.793 31.823 0.380 0.000 0.988 133 V HN 1.023 nan 8.190 nan 0.000 0.431 134 c N 7.216 126.156 118.600 0.567 0.000 2.322 134 c HA 0.767 5.336 4.570 -0.001 0.000 0.324 134 c C -0.471 173.776 174.090 0.262 0.000 1.284 134 c CA -0.607 55.884 56.329 0.269 0.000 1.606 134 c CB 0.317 42.747 42.510 -0.133 0.000 2.251 134 c HN 0.828 nan 8.230 nan 0.000 0.502 135 L N 7.220 128.612 121.223 0.281 0.000 2.287 135 L HA 0.715 5.054 4.340 -0.001 0.000 0.287 135 L C -1.108 175.923 176.870 0.269 0.000 1.022 135 L CA -0.110 54.927 54.840 0.328 0.000 0.814 135 L CB 1.145 43.484 42.059 0.466 0.000 1.217 135 L HN 0.586 nan 8.230 nan 0.000 0.420 136 L N 5.950 127.319 121.223 0.244 0.000 2.276 136 L HA 0.491 4.830 4.340 -0.001 0.000 0.286 136 L C 0.032 177.154 176.870 0.421 0.000 1.024 136 L CA 0.121 55.096 54.840 0.224 0.000 0.826 136 L CB 0.898 42.985 42.059 0.046 0.000 1.211 136 L HN 0.644 nan 8.230 nan 0.000 0.422 137 N N 3.092 122.021 118.700 0.382 0.000 2.372 137 N HA 0.249 4.989 4.740 -0.001 0.000 0.291 137 N C -0.704 174.974 175.510 0.279 0.000 1.024 137 N CA -0.478 52.769 53.050 0.329 0.000 0.873 137 N CB 0.822 39.506 38.487 0.329 0.000 1.206 137 N HN 0.533 nan 8.380 nan 0.000 0.486 138 N N 1.946 120.732 118.700 0.144 0.000 2.708 138 N HA -0.203 4.537 4.740 -0.001 0.000 0.255 138 N C -1.312 174.262 175.510 0.106 0.000 1.046 138 N CA 0.907 53.987 53.050 0.050 0.000 0.715 138 N CB -1.611 36.913 38.487 0.061 0.000 0.895 138 N HN 0.471 nan 8.380 nan 0.000 0.545 139 F N -1.564 118.435 119.950 0.083 0.000 2.575 139 F HA 0.852 5.379 4.527 -0.001 0.000 0.330 139 F C -0.307 175.655 175.800 0.270 0.000 1.056 139 F CA -1.367 56.648 58.000 0.025 0.000 0.964 139 F CB 1.449 40.302 39.000 -0.245 0.000 1.258 139 F HN 0.045 nan 8.300 nan 0.000 0.484 140 Y N 1.949 122.479 120.300 0.384 0.000 2.424 140 Y HA 0.444 4.994 4.550 -0.001 0.000 0.323 140 Y C -2.977 173.224 175.900 0.502 0.000 1.174 140 Y CA -2.042 56.306 58.100 0.413 0.000 1.060 140 Y CB 2.187 40.773 38.460 0.209 0.000 1.314 140 Y HN 0.535 nan 8.280 nan 0.000 0.439 141 P HA 0.213 nan 4.420 nan 0.000 0.297 141 P C 0.052 177.375 177.300 0.038 0.000 1.303 141 P CA -0.073 62.657 63.100 -0.616 0.000 0.753 141 P CB 1.092 32.464 31.700 -0.546 0.000 1.281 142 R N -0.489 119.885 120.500 -0.209 0.000 2.235 142 R HA -0.033 4.306 4.340 -0.001 0.000 0.213 142 R C 0.370 176.763 176.300 0.155 0.000 1.059 142 R CA 0.492 56.475 56.100 -0.195 0.000 0.997 142 R CB -0.070 29.712 30.300 -0.864 0.000 0.884 142 R HN 0.485 nan 8.270 nan 0.000 0.462 143 E N 1.102 121.319 120.200 0.029 0.000 2.328 143 E HA 0.209 4.559 4.350 -0.001 0.000 0.265 143 E C -0.870 175.723 176.600 -0.013 0.000 1.057 143 E CA 0.172 56.559 56.400 -0.021 0.000 0.916 143 E CB 1.078 30.715 29.700 -0.105 0.000 0.993 143 E HN 0.234 nan 8.360 nan 0.000 0.446 144 A N 3.485 126.286 122.820 -0.032 0.000 2.549 144 A HA 0.536 4.856 4.320 -0.001 0.000 0.297 144 A C -0.796 176.729 177.584 -0.098 0.000 1.061 144 A CA -0.943 51.022 52.037 -0.120 0.000 0.690 144 A CB 1.782 20.529 19.000 -0.422 0.000 1.287 144 A HN 0.483 nan 8.150 nan 0.000 0.402 145 K N 1.508 121.847 120.400 -0.102 0.000 2.221 145 K HA 0.694 5.013 4.320 -0.001 0.000 0.258 145 K C -1.611 174.926 176.600 -0.105 0.000 0.944 145 K CA -0.404 55.836 56.287 -0.078 0.000 0.823 145 K CB 1.655 34.117 32.500 -0.064 0.000 1.113 145 K HN 0.478 nan 8.250 nan 0.000 0.431 146 V N 4.161 124.022 119.914 -0.089 0.000 2.487 146 V HA 0.333 4.452 4.120 -0.001 0.000 0.298 146 V C -0.731 175.291 176.094 -0.119 0.000 1.028 146 V CA -0.858 61.356 62.300 -0.144 0.000 0.860 146 V CB 1.652 33.386 31.823 -0.147 0.000 0.991 146 V HN 0.754 nan 8.190 nan 0.000 0.427 147 Q N 3.031 122.725 119.800 -0.177 0.000 2.310 147 Q HA 0.366 4.706 4.340 -0.001 0.000 0.270 147 Q C -1.566 174.351 176.000 -0.139 0.000 1.025 147 Q CA -0.340 55.409 55.803 -0.089 0.000 0.772 147 Q CB 2.744 31.445 28.738 -0.061 0.000 1.253 147 Q HN 0.761 nan 8.270 nan 0.000 0.450 148 W N 2.773 124.075 121.300 0.003 0.000 2.365 148 W HA 0.339 4.999 4.660 -0.000 0.000 0.316 148 W C 0.251 176.750 176.519 -0.034 0.000 1.164 148 W CA -0.325 57.023 57.345 0.005 0.000 1.204 148 W CB 1.070 30.551 29.460 0.035 0.000 1.213 148 W HN 0.169 nan 8.180 nan 0.000 0.539 149 K N 2.628 123.151 120.400 0.205 0.000 2.397 149 K HA 0.605 4.925 4.320 -0.001 0.000 0.253 149 K C -1.382 175.192 176.600 -0.043 0.000 0.932 149 K CA -1.036 55.276 56.287 0.042 0.000 0.795 149 K CB 2.458 34.945 32.500 -0.021 0.000 1.159 149 K HN 0.122 nan 8.250 nan 0.000 0.424 150 V N 3.189 122.993 119.914 -0.184 0.000 2.407 150 V HA 0.113 4.232 4.120 -0.001 0.000 0.291 150 V C -0.416 175.413 176.094 -0.442 0.000 1.018 150 V CA -0.590 61.435 62.300 -0.458 0.000 0.842 150 V CB 1.238 32.734 31.823 -0.546 0.000 0.996 150 V HN 0.869 nan 8.190 nan 0.000 0.426 151 D N 4.087 124.245 120.400 -0.404 0.000 2.723 151 D HA -0.243 4.397 4.640 -0.001 0.000 0.236 151 D C 0.999 177.202 176.300 -0.162 0.000 1.138 151 D CA 1.407 55.264 54.000 -0.238 0.000 0.676 151 D CB -1.033 39.660 40.800 -0.180 0.000 1.069 151 D HN 1.017 nan 8.370 nan 0.000 0.430 152 N N -2.391 116.221 118.700 -0.147 0.000 2.863 152 N HA -0.299 4.440 4.740 -0.001 0.000 0.245 152 N C -0.173 175.285 175.510 -0.087 0.000 1.001 152 N CA 0.843 53.834 53.050 -0.098 0.000 0.901 152 N CB -0.415 38.028 38.487 -0.073 0.000 1.124 152 N HN 0.445 nan 8.380 nan 0.000 0.582 153 A N 0.989 123.739 122.820 -0.116 0.000 2.260 153 A HA 0.547 4.867 4.320 -0.001 0.000 0.314 153 A C 0.163 177.705 177.584 -0.070 0.000 1.257 153 A CA -0.488 51.493 52.037 -0.094 0.000 0.871 153 A CB 0.873 19.804 19.000 -0.115 0.000 1.166 153 A HN 0.375 nan 8.150 nan 0.000 0.522 154 L N 2.578 123.781 121.223 -0.033 0.000 2.559 154 L HA 0.122 4.461 4.340 -0.001 0.000 0.274 154 L C 0.129 177.007 176.870 0.012 0.000 1.205 154 L CA 0.805 55.646 54.840 0.002 0.000 0.907 154 L CB 0.089 42.150 42.059 0.003 0.000 1.153 154 L HN 0.668 nan 8.230 nan 0.000 0.490 155 Q N 3.409 123.243 119.800 0.057 0.000 2.221 155 Q HA 0.520 4.859 4.340 -0.001 0.000 0.242 155 Q C -0.634 175.406 176.000 0.065 0.000 0.940 155 Q CA -0.352 55.483 55.803 0.054 0.000 0.896 155 Q CB 1.709 30.497 28.738 0.083 0.000 1.226 155 Q HN 0.814 nan 8.270 nan 0.000 0.463 156 S N -1.408 114.317 115.700 0.042 0.000 2.566 156 S HA 0.517 4.986 4.470 -0.001 0.000 0.273 156 S C 0.098 174.717 174.600 0.031 0.000 1.157 156 S CA 0.343 58.569 58.200 0.043 0.000 0.938 156 S CB 0.959 64.178 63.200 0.032 0.000 1.087 156 S HN 0.851 nan 8.310 nan 0.000 0.474 157 G N 3.571 112.393 108.800 0.037 0.000 2.162 157 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.260 157 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.260 157 G C 0.148 175.057 174.900 0.014 0.000 0.976 157 G CA 0.714 45.829 45.100 0.026 0.000 0.655 157 G HN 1.044 nan 8.290 nan 0.000 0.533 158 N N -0.188 118.513 118.700 0.001 0.000 2.197 158 N HA 0.303 5.042 4.740 -0.001 0.000 0.228 158 N C 0.356 175.828 175.510 -0.063 0.000 1.212 158 N CA 0.657 53.689 53.050 -0.029 0.000 0.883 158 N CB 0.257 38.719 38.487 -0.041 0.000 1.107 158 N HN 0.889 nan 8.380 nan 0.000 0.519 159 S N -0.700 114.989 115.700 -0.019 0.000 2.566 159 S HA 0.612 5.082 4.470 -0.001 0.000 0.298 159 S C -0.754 173.891 174.600 0.075 0.000 1.083 159 S CA -0.664 57.540 58.200 0.007 0.000 0.978 159 S CB 2.387 65.639 63.200 0.087 0.000 1.073 159 S HN 0.128 nan 8.310 nan 0.000 0.491 160 Q N 0.594 120.452 119.800 0.097 0.000 2.372 160 Q HA 0.473 4.813 4.340 -0.001 0.000 0.273 160 Q C -1.242 174.840 176.000 0.136 0.000 1.078 160 Q CA -0.559 55.303 55.803 0.098 0.000 0.806 160 Q CB 2.618 31.394 28.738 0.063 0.000 1.332 160 Q HN 0.751 nan 8.270 nan 0.000 0.435 161 E N 0.630 120.903 120.200 0.122 0.000 2.207 161 E HA 0.588 4.938 4.350 -0.001 0.000 0.270 161 E C -1.212 175.454 176.600 0.109 0.000 0.927 161 E CA -0.454 56.025 56.400 0.132 0.000 0.799 161 E CB 1.954 31.727 29.700 0.122 0.000 1.172 161 E HN 0.396 nan 8.360 nan 0.000 0.404 162 S N 1.070 116.841 115.700 0.120 0.000 2.541 162 S HA 0.443 4.912 4.470 -0.001 0.000 0.280 162 S C -1.338 173.336 174.600 0.124 0.000 1.112 162 S CA -0.674 57.588 58.200 0.104 0.000 0.925 162 S CB 2.060 65.313 63.200 0.087 0.000 1.067 162 S HN 0.276 nan 8.310 nan 0.000 0.479 163 V N 3.039 123.021 119.914 0.114 0.000 2.680 163 V HA 0.744 4.864 4.120 -0.001 0.000 0.309 163 V C 0.172 176.337 176.094 0.118 0.000 1.052 163 V CA -0.453 61.927 62.300 0.134 0.000 0.908 163 V CB 2.108 34.009 31.823 0.130 0.000 1.001 163 V HN 1.103 nan 8.190 nan 0.000 0.431 164 T N 2.634 117.263 114.554 0.125 0.000 2.816 164 T HA 0.496 4.845 4.350 -0.001 0.000 0.282 164 T C 0.103 174.901 174.700 0.163 0.000 0.993 164 T CA -0.505 61.657 62.100 0.104 0.000 0.994 164 T CB 0.844 69.746 68.868 0.057 0.000 1.025 164 T HN 0.746 nan 8.240 nan 0.000 0.529 165 E N 0.211 120.476 120.200 0.108 0.000 2.371 165 E HA 0.115 4.465 4.350 -0.001 0.000 0.257 165 E C 0.119 176.720 176.600 0.002 0.000 1.134 165 E CA -0.521 55.952 56.400 0.121 0.000 0.919 165 E CB 0.458 30.198 29.700 0.066 0.000 1.025 165 E HN 0.635 nan 8.360 nan 0.000 0.438 166 Q N 1.570 121.325 119.800 -0.075 0.000 2.269 166 Q HA -0.106 4.234 4.340 -0.001 0.000 0.300 166 Q C -0.843 174.988 176.000 -0.282 0.000 1.070 166 Q CA 0.221 55.767 55.803 -0.429 0.000 0.957 166 Q CB 0.352 28.913 28.738 -0.296 0.000 1.131 166 Q HN 0.346 nan 8.270 nan 0.000 0.377 167 D N 1.339 121.547 120.400 -0.319 0.000 2.493 167 D HA -0.071 4.568 4.640 -0.001 0.000 0.240 167 D C 0.924 177.111 176.300 -0.188 0.000 1.142 167 D CA 0.726 54.603 54.000 -0.206 0.000 0.872 167 D CB 0.838 41.527 40.800 -0.186 0.000 1.173 167 D HN 0.618 nan 8.370 nan 0.000 0.467 168 S N 3.576 119.185 115.700 -0.151 0.000 2.402 168 S HA -0.141 4.329 4.470 -0.001 0.000 0.229 168 S C 1.606 176.107 174.600 -0.165 0.000 1.021 168 S CA 0.525 58.626 58.200 -0.164 0.000 0.974 168 S CB -0.005 63.111 63.200 -0.139 0.000 0.800 168 S HN 0.390 nan 8.310 nan 0.000 0.484 169 K N 1.632 121.951 120.400 -0.134 0.000 2.044 169 K HA 0.018 4.338 4.320 -0.001 0.000 0.204 169 K C 1.165 177.694 176.600 -0.117 0.000 1.045 169 K CA 1.680 57.899 56.287 -0.114 0.000 0.951 169 K CB -0.333 32.115 32.500 -0.087 0.000 0.738 169 K HN 0.708 nan 8.250 nan 0.000 0.443 170 D N -1.863 118.459 120.400 -0.130 0.000 2.469 170 D HA 0.087 4.727 4.640 -0.001 0.000 0.213 170 D C -0.086 176.104 176.300 -0.185 0.000 1.135 170 D CA -0.016 53.905 54.000 -0.131 0.000 0.834 170 D CB 0.517 41.258 40.800 -0.099 0.000 1.009 170 D HN -0.119 nan 8.370 nan 0.000 0.507 171 S N -0.854 114.712 115.700 -0.223 0.000 3.380 171 S HA -0.201 4.269 4.470 -0.001 0.000 0.300 171 S C 0.675 175.067 174.600 -0.346 0.000 1.255 171 S CA 1.182 59.206 58.200 -0.294 0.000 0.963 171 S CB -2.603 60.418 63.200 -0.298 0.000 1.106 171 S HN 0.858 nan 8.310 nan 0.000 0.629 172 T N -1.233 113.141 114.554 -0.300 0.000 2.862 172 T HA 0.715 5.065 4.350 -0.001 0.000 0.276 172 T C -0.201 174.166 174.700 -0.555 0.000 0.974 172 T CA -0.561 61.377 62.100 -0.271 0.000 0.966 172 T CB 0.855 69.647 68.868 -0.127 0.000 1.072 172 T HN 0.194 nan 8.240 nan 0.000 0.538 173 Y N -0.753 119.346 120.300 -0.335 0.000 2.549 173 Y HA 0.641 5.191 4.550 -0.001 0.000 0.339 173 Y C 0.518 175.994 175.900 -0.707 0.000 1.053 173 Y CA -0.884 56.911 58.100 -0.509 0.000 1.105 173 Y CB 2.525 40.584 38.460 -0.669 0.000 1.258 173 Y HN 0.751 nan 8.280 nan 0.000 0.478 174 S N 1.913 117.507 115.700 -0.177 0.000 2.599 174 S HA 0.734 5.203 4.470 -0.001 0.000 0.287 174 S C -1.706 173.025 174.600 0.218 0.000 1.105 174 S CA -0.827 57.392 58.200 0.032 0.000 0.899 174 S CB 2.002 65.255 63.200 0.088 0.000 1.100 174 S HN 0.580 nan 8.310 nan 0.000 0.482 175 L N 2.086 123.547 121.223 0.396 0.000 2.455 175 L HA 0.728 5.067 4.340 -0.001 0.000 0.264 175 L C -0.887 176.136 176.870 0.254 0.000 0.968 175 L CA -0.301 54.738 54.840 0.331 0.000 0.827 175 L CB 1.973 44.279 42.059 0.413 0.000 1.317 175 L HN 0.806 nan 8.230 nan 0.000 0.407 176 S N 2.039 117.862 115.700 0.206 0.000 2.472 176 S HA 0.701 5.171 4.470 -0.001 0.000 0.303 176 S C -0.608 174.122 174.600 0.216 0.000 1.099 176 S CA -0.613 57.713 58.200 0.210 0.000 1.077 176 S CB 1.781 65.088 63.200 0.179 0.000 1.031 176 S HN 0.626 nan 8.310 nan 0.000 0.487 177 S N 1.789 117.652 115.700 0.273 0.000 2.519 177 S HA 0.654 5.123 4.470 -0.001 0.000 0.309 177 S C -0.961 173.946 174.600 0.511 0.000 1.100 177 S CA -0.450 57.969 58.200 0.365 0.000 1.059 177 S CB 0.944 64.360 63.200 0.360 0.000 1.008 177 S HN 0.801 nan 8.310 nan 0.000 0.478 178 T N 5.356 120.117 114.554 0.344 0.000 2.786 178 T HA 0.423 4.772 4.350 -0.001 0.000 0.283 178 T C -0.863 173.829 174.700 -0.013 0.000 0.992 178 T CA -0.401 61.818 62.100 0.199 0.000 0.954 178 T CB 0.998 69.933 68.868 0.111 0.000 0.934 178 T HN 0.553 nan 8.240 nan 0.000 0.440 179 L N 4.204 125.239 121.223 -0.315 0.000 2.264 179 L HA 0.536 4.876 4.340 -0.001 0.000 0.289 179 L C -0.112 176.588 176.870 -0.282 0.000 1.044 179 L CA 0.240 54.743 54.840 -0.561 0.000 0.807 179 L CB 0.876 42.164 42.059 -1.284 0.000 1.192 179 L HN 0.567 nan 8.230 nan 0.000 0.425 180 T N 6.595 121.046 114.554 -0.171 0.000 2.771 180 T HA 0.675 5.025 4.350 -0.001 0.000 0.281 180 T C -0.372 174.292 174.700 -0.061 0.000 0.982 180 T CA -0.287 61.753 62.100 -0.101 0.000 0.978 180 T CB 0.740 69.572 68.868 -0.061 0.000 0.930 180 T HN 0.441 nan 8.240 nan 0.000 0.447 181 L N 1.959 123.162 121.223 -0.034 0.000 2.376 181 L HA 0.565 4.905 4.340 -0.001 0.000 0.258 181 L C 0.532 177.418 176.870 0.028 0.000 1.013 181 L CA -1.208 53.651 54.840 0.033 0.000 0.822 181 L CB 2.297 44.434 42.059 0.130 0.000 1.388 181 L HN 0.698 nan 8.230 nan 0.000 0.413 182 S N -0.137 115.593 115.700 0.049 0.000 2.579 182 S HA 0.073 4.542 4.470 -0.001 0.000 0.275 182 S C 0.896 175.549 174.600 0.087 0.000 1.345 182 S CA -0.337 57.890 58.200 0.045 0.000 1.031 182 S CB 1.130 64.355 63.200 0.043 0.000 0.892 182 S HN 0.788 nan 8.310 nan 0.000 0.529 183 K N 1.541 121.982 120.400 0.068 0.000 2.044 183 K HA -0.216 4.103 4.320 -0.001 0.000 0.210 183 K C 2.201 178.887 176.600 0.144 0.000 1.049 183 K CA 1.571 57.927 56.287 0.114 0.000 0.927 183 K CB -0.957 31.581 32.500 0.063 0.000 0.713 183 K HN 0.799 nan 8.250 nan 0.000 0.443 184 A N 1.652 124.523 122.820 0.084 0.000 1.883 184 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 184 A C 1.772 179.389 177.584 0.056 0.000 1.186 184 A CA 2.178 54.248 52.037 0.056 0.000 0.624 184 A CB -0.716 18.304 19.000 0.033 0.000 0.822 184 A HN 0.451 nan 8.150 nan 0.000 0.444 185 D N -1.929 118.523 120.400 0.088 0.000 2.117 185 D HA -0.137 4.503 4.640 -0.001 0.000 0.198 185 D C 1.701 178.116 176.300 0.192 0.000 0.982 185 D CA 1.475 55.541 54.000 0.110 0.000 0.828 185 D CB -0.493 40.390 40.800 0.138 0.000 0.967 185 D HN 0.574 nan 8.370 nan 0.000 0.464 186 Y N 1.848 122.220 120.300 0.121 0.000 2.165 186 Y HA -0.188 4.362 4.550 -0.001 0.000 0.286 186 Y C 1.858 177.863 175.900 0.175 0.000 1.155 186 Y CA 1.674 59.881 58.100 0.178 0.000 1.164 186 Y CB -0.119 38.370 38.460 0.049 0.000 0.978 186 Y HN -0.002 nan 8.280 nan 0.000 0.513 187 E N -0.480 119.740 120.200 0.033 0.000 2.418 187 E HA -0.130 4.220 4.350 -0.001 0.000 0.197 187 E C 1.860 178.381 176.600 -0.131 0.000 1.026 187 E CA 0.262 56.621 56.400 -0.069 0.000 0.862 187 E CB 0.055 29.768 29.700 0.022 0.000 0.799 187 E HN 0.304 nan 8.360 nan 0.000 0.518 188 K N 0.233 120.505 120.400 -0.212 0.000 2.296 188 K HA 0.008 4.328 4.320 -0.001 0.000 0.200 188 K C 0.464 176.744 176.600 -0.534 0.000 1.048 188 K CA 0.697 56.739 56.287 -0.409 0.000 0.966 188 K CB 0.234 32.398 32.500 -0.561 0.000 0.754 188 K HN 0.233 nan 8.250 nan 0.000 0.466 189 H N -0.874 118.160 119.070 -0.060 0.000 2.731 189 H HA 0.178 4.733 4.556 -0.001 0.000 0.368 189 H C 0.691 175.961 175.328 -0.097 0.000 1.168 189 H CA -0.482 55.492 56.048 -0.124 0.000 1.181 189 H CB 2.340 31.946 29.762 -0.259 0.000 1.743 189 H HN -0.255 nan 8.280 nan 0.000 0.547 190 K N 0.750 121.148 120.400 -0.003 0.000 2.225 190 K HA 0.137 4.456 4.320 -0.001 0.000 0.204 190 K C -0.180 176.406 176.600 -0.023 0.000 1.047 190 K CA 0.527 56.820 56.287 0.010 0.000 0.970 190 K CB 0.232 32.732 32.500 -0.001 0.000 0.939 190 K HN 0.290 nan 8.250 nan 0.000 0.472 191 V N 2.942 122.743 119.914 -0.189 0.000 2.383 191 V HA 0.311 4.431 4.120 -0.001 0.000 0.275 191 V C -0.998 174.804 176.094 -0.486 0.000 1.036 191 V CA -0.698 61.462 62.300 -0.234 0.000 0.889 191 V CB 0.460 32.184 31.823 -0.164 0.000 0.985 191 V HN 0.090 nan 8.190 nan 0.000 0.459 192 Y N 2.897 122.929 120.300 -0.446 0.000 2.335 192 Y HA 0.754 5.304 4.550 -0.001 0.000 0.338 192 Y C 0.330 176.092 175.900 -0.230 0.000 0.977 192 Y CA -0.485 57.395 58.100 -0.367 0.000 1.114 192 Y CB 2.068 40.166 38.460 -0.603 0.000 1.182 192 Y HN 0.750 nan 8.280 nan 0.000 0.463 193 A N 2.001 124.890 122.820 0.115 0.000 2.422 193 A HA 0.625 4.945 4.320 -0.001 0.000 0.302 193 A C -1.562 175.988 177.584 -0.057 0.000 1.041 193 A CA -0.714 51.336 52.037 0.022 0.000 0.708 193 A CB 1.005 19.977 19.000 -0.048 0.000 1.257 193 A HN 0.837 nan 8.150 nan 0.000 0.414 194 c N 2.190 120.626 118.600 -0.274 0.000 2.281 194 c HA 0.712 5.281 4.570 -0.001 0.000 0.323 194 c C -0.125 173.767 174.090 -0.330 0.000 1.270 194 c CA -0.270 55.711 56.329 -0.580 0.000 1.559 194 c CB -0.253 41.832 42.510 -0.709 0.000 2.239 194 c HN 0.892 nan 8.230 nan 0.000 0.488 195 E N 4.554 124.579 120.200 -0.292 0.000 2.158 195 E HA 0.642 4.991 4.350 -0.001 0.000 0.271 195 E C -1.482 175.003 176.600 -0.191 0.000 0.911 195 E CA -0.382 55.901 56.400 -0.194 0.000 0.767 195 E CB 1.638 31.259 29.700 -0.132 0.000 1.120 195 E HN 0.601 nan 8.360 nan 0.000 0.405 196 V N 3.723 123.538 119.914 -0.164 0.000 2.540 196 V HA 0.390 4.510 4.120 -0.001 0.000 0.302 196 V C -0.363 175.663 176.094 -0.113 0.000 1.035 196 V CA -0.576 61.629 62.300 -0.158 0.000 0.873 196 V CB 2.097 33.811 31.823 -0.182 0.000 0.992 196 V HN 0.752 nan 8.190 nan 0.000 0.428 197 T N 3.903 118.398 114.554 -0.097 0.000 2.807 197 T HA 0.678 5.027 4.350 -0.001 0.000 0.279 197 T C -1.086 173.599 174.700 -0.026 0.000 0.993 197 T CA -0.461 61.603 62.100 -0.059 0.000 0.970 197 T CB 1.018 69.849 68.868 -0.061 0.000 0.950 197 T HN 0.907 nan 8.240 nan 0.000 0.441 198 H N 0.892 119.891 119.070 -0.118 0.000 3.112 198 H HA 0.231 4.786 4.556 -0.001 0.000 0.347 198 H C 1.035 176.330 175.328 -0.056 0.000 1.188 198 H CA -0.680 55.299 56.048 -0.115 0.000 1.240 198 H CB 1.459 31.116 29.762 -0.176 0.000 1.920 198 H HN 0.573 nan 8.280 nan 0.000 0.535 199 Q N 2.422 121.988 119.800 -0.390 0.000 2.234 199 Q HA -0.067 4.273 4.340 -0.001 0.000 0.206 199 Q C 1.266 177.297 176.000 0.053 0.000 0.980 199 Q CA 1.640 57.349 55.803 -0.156 0.000 0.869 199 Q CB -0.055 28.560 28.738 -0.206 0.000 0.912 199 Q HN 0.737 nan 8.270 nan 0.000 0.436 200 G N 1.172 110.175 108.800 0.340 0.000 2.598 200 G HA2 0.101 4.060 3.960 -0.001 0.000 0.215 200 G HA3 0.101 4.060 3.960 -0.001 0.000 0.215 200 G C 0.418 175.417 174.900 0.164 0.000 1.131 200 G CA -0.162 45.114 45.100 0.294 0.000 0.785 200 G HN 0.176 nan 8.290 nan 0.000 0.539 201 L N 1.382 122.689 121.223 0.140 0.000 2.289 201 L HA 0.217 4.557 4.340 -0.001 0.000 0.285 201 L C 1.853 178.742 176.870 0.030 0.000 1.049 201 L CA -0.435 54.438 54.840 0.055 0.000 0.804 201 L CB 1.905 43.980 42.059 0.026 0.000 1.195 201 L HN 0.167 nan 8.230 nan 0.000 0.428 202 S N 0.486 116.196 115.700 0.017 0.000 2.447 202 S HA -0.047 4.423 4.470 -0.001 0.000 0.233 202 S C 0.670 175.268 174.600 -0.004 0.000 1.006 202 S CA 0.529 58.734 58.200 0.007 0.000 0.957 202 S CB -0.174 63.029 63.200 0.005 0.000 0.773 202 S HN 0.737 nan 8.310 nan 0.000 0.507 203 S N -0.208 115.486 115.700 -0.010 0.000 2.570 203 S HA 0.698 5.167 4.470 -0.001 0.000 0.270 203 S C -3.553 171.030 174.600 -0.029 0.000 1.149 203 S CA -1.610 56.578 58.200 -0.020 0.000 0.837 203 S CB 1.070 64.257 63.200 -0.022 0.000 1.124 203 S HN 0.036 nan 8.310 nan 0.000 0.465 204 P HA 0.330 nan 4.420 nan 0.000 0.269 204 P C -0.552 176.710 177.300 -0.063 0.000 1.209 204 P CA -0.515 62.554 63.100 -0.052 0.000 0.776 204 P CB 0.458 32.125 31.700 -0.056 0.000 0.876 205 V N -0.329 119.536 119.914 -0.081 0.000 2.513 205 V HA 0.693 4.813 4.120 -0.001 0.000 0.299 205 V C -0.343 175.683 176.094 -0.114 0.000 1.035 205 V CA -0.286 61.957 62.300 -0.095 0.000 0.889 205 V CB 1.608 33.365 31.823 -0.109 0.000 0.988 205 V HN 0.400 nan 8.190 nan 0.000 0.440 206 T N 4.940 119.431 114.554 -0.105 0.000 2.824 206 T HA 0.553 4.902 4.350 -0.001 0.000 0.282 206 T C -0.538 174.099 174.700 -0.104 0.000 0.993 206 T CA -0.692 61.342 62.100 -0.110 0.000 0.967 206 T CB 1.370 70.185 68.868 -0.087 0.000 0.960 206 T HN 0.728 nan 8.240 nan 0.000 0.441 207 K N 2.373 122.704 120.400 -0.115 0.000 2.221 207 K HA 0.756 5.076 4.320 -0.001 0.000 0.258 207 K C -0.294 176.293 176.600 -0.021 0.000 0.944 207 K CA -0.693 55.549 56.287 -0.075 0.000 0.823 207 K CB 2.038 34.477 32.500 -0.101 0.000 1.113 207 K HN 0.799 nan 8.250 nan 0.000 0.431 208 S N 1.291 117.013 115.700 0.036 0.000 2.607 208 S HA 0.834 5.303 4.470 -0.001 0.000 0.273 208 S C -0.923 173.788 174.600 0.184 0.000 1.148 208 S CA -0.906 57.327 58.200 0.055 0.000 0.833 208 S CB 1.189 64.379 63.200 -0.017 0.000 1.130 208 S HN 0.494 nan 8.310 nan 0.000 0.470 209 F N -0.763 119.271 119.950 0.141 0.000 2.645 209 F HA 0.723 5.250 4.527 -0.001 0.000 0.310 209 F C -1.316 174.588 175.800 0.173 0.000 1.102 209 F CA -1.172 56.910 58.000 0.137 0.000 0.952 209 F CB 0.846 39.931 39.000 0.141 0.000 1.326 209 F HN 0.628 nan 8.300 nan 0.000 0.456 210 N N 1.399 120.298 118.700 0.332 0.000 2.426 210 N HA 0.321 5.061 4.740 -0.001 0.000 0.275 210 N C -1.022 174.747 175.510 0.431 0.000 1.019 210 N CA -1.046 52.152 53.050 0.247 0.000 0.941 210 N CB 1.463 40.038 38.487 0.147 0.000 1.123 210 N HN 0.620 nan 8.380 nan 0.000 0.486 211 R N 1.902 122.634 120.500 0.387 0.000 2.502 211 R HA 0.139 4.479 4.340 -0.001 0.000 0.292 211 R C 0.436 176.868 176.300 0.220 0.000 0.998 211 R CA 0.846 57.169 56.100 0.372 0.000 1.056 211 R CB -0.176 30.208 30.300 0.140 0.000 0.939 211 R HN 0.913 nan 8.270 nan 0.000 0.411 212 G N 3.133 112.055 108.800 0.204 0.000 2.181 212 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.152 212 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.152 212 G C -0.162 174.799 174.900 0.103 0.000 1.026 212 G CA -0.028 45.148 45.100 0.127 0.000 0.699 212 G HN 0.970 nan 8.290 nan 0.000 0.497 213 E N 0.000 120.261 120.200 0.102 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 213 E CA 0.000 56.440 56.400 0.066 0.000 0.976 213 E CB 0.000 29.725 29.700 0.042 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440