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 2eh7_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTPLS LSVTPGQPAS IScKSSSNGK TYLNWLLQKP GQSPKRLIYL DATA SEQUENCE VSKLDSGVPD RFSGSGSGTD FTLKISRVEA EDVGVYYcVQ GTHFPQTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.265 176.300 -0.058 0.000 2.045 1 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 1 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 2 I N 1.282 121.785 120.570 -0.112 0.000 3.578 2 I HA 0.140 4.306 4.170 -0.006 0.000 0.295 2 I C -0.059 175.982 176.117 -0.126 0.000 1.280 2 I CA 0.818 62.010 61.300 -0.181 0.000 1.347 2 I CB -0.350 37.434 38.000 -0.360 0.000 1.051 2 I HN 0.558 nan 8.210 nan 0.000 0.460 3 Q N 0.602 120.353 119.800 -0.083 0.000 2.915 3 Q HA -0.225 4.111 4.340 -0.006 0.000 0.119 3 Q C -1.183 174.787 176.000 -0.051 0.000 1.545 3 Q CA 0.800 56.574 55.803 -0.048 0.000 0.443 3 Q CB -0.654 28.066 28.738 -0.030 0.000 0.637 3 Q HN 0.274 nan 8.270 nan 0.000 0.319 4 M N 4.051 123.631 119.600 -0.034 0.000 2.044 4 M HA 0.445 4.922 4.480 -0.006 0.000 0.333 4 M C -0.848 175.460 176.300 0.013 0.000 1.004 4 M CA 0.082 55.362 55.300 -0.032 0.000 0.954 4 M CB 1.722 34.288 32.600 -0.056 0.000 1.468 4 M HN 0.508 nan 8.290 nan 0.000 0.414 5 T N 3.818 118.387 114.554 0.025 0.000 2.749 5 T HA 0.463 4.809 4.350 -0.006 0.000 0.287 5 T C -0.546 174.198 174.700 0.074 0.000 0.970 5 T CA -0.468 61.661 62.100 0.049 0.000 0.980 5 T CB 0.781 69.678 68.868 0.048 0.000 0.924 5 T HN 0.592 nan 8.240 nan 0.000 0.456 6 Q N 1.979 121.830 119.800 0.085 0.000 2.309 6 Q HA 0.656 4.992 4.340 -0.006 0.000 0.264 6 Q C -0.767 175.296 176.000 0.105 0.000 1.008 6 Q CA -0.588 55.286 55.803 0.118 0.000 0.853 6 Q CB 1.561 30.373 28.738 0.124 0.000 1.314 6 Q HN 0.664 nan 8.270 nan 0.000 0.448 7 T N 3.704 118.331 114.554 0.120 0.000 3.097 7 T HA 0.529 4.876 4.350 -0.006 0.000 0.332 7 T C -2.859 171.888 174.700 0.079 0.000 1.269 7 T CA -1.421 60.731 62.100 0.086 0.000 1.076 7 T CB 1.442 70.353 68.868 0.071 0.000 1.209 7 T HN 0.496 nan 8.240 nan 0.000 0.474 8 P HA 0.335 nan 4.420 nan 0.000 0.277 8 P C 0.793 178.124 177.300 0.050 0.000 1.271 8 P CA -0.561 62.566 63.100 0.046 0.000 0.795 8 P CB 1.084 32.803 31.700 0.033 0.000 1.101 9 L N -1.238 120.011 121.223 0.043 0.000 2.270 9 L HA 0.101 4.437 4.340 -0.006 0.000 0.210 9 L C 1.488 178.381 176.870 0.038 0.000 1.104 9 L CA 1.053 55.916 54.840 0.039 0.000 0.804 9 L CB -0.187 41.894 42.059 0.037 0.000 0.937 9 L HN 0.410 nan 8.230 nan 0.000 0.450 10 S N -0.312 115.413 115.700 0.041 0.000 2.564 10 S HA 0.692 5.158 4.470 -0.006 0.000 0.274 10 S C -1.640 172.988 174.600 0.046 0.000 1.124 10 S CA -0.531 57.697 58.200 0.048 0.000 0.869 10 S CB 1.956 65.184 63.200 0.047 0.000 1.105 10 S HN 0.023 nan 8.310 nan 0.000 0.472 11 L N 3.459 124.715 121.223 0.054 0.000 2.737 11 L HA 0.592 4.929 4.340 -0.006 0.000 0.261 11 L C -1.021 175.882 176.870 0.054 0.000 0.949 11 L CA -0.025 54.841 54.840 0.043 0.000 0.952 11 L CB 1.555 43.628 42.059 0.023 0.000 1.337 11 L HN 0.649 nan 8.230 nan 0.000 0.430 12 S N 3.840 119.575 115.700 0.058 0.000 2.451 12 S HA 0.981 5.448 4.470 -0.006 0.000 0.301 12 S C -0.500 174.128 174.600 0.047 0.000 1.116 12 S CA -0.539 57.705 58.200 0.072 0.000 1.093 12 S CB 1.834 65.097 63.200 0.105 0.000 1.017 12 S HN 0.598 nan 8.310 nan 0.000 0.482 13 V N 1.798 121.732 119.914 0.034 0.000 3.078 13 V HA 0.689 4.805 4.120 -0.006 0.000 0.311 13 V C 0.280 176.373 176.094 -0.001 0.000 1.138 13 V CA -0.885 61.420 62.300 0.008 0.000 1.007 13 V CB 2.252 34.065 31.823 -0.016 0.000 1.045 13 V HN 1.098 nan 8.190 nan 0.000 0.432 14 T N 0.315 114.862 114.554 -0.012 0.000 2.882 14 T HA 0.548 4.895 4.350 -0.006 0.000 0.287 14 T C -2.788 171.888 174.700 -0.040 0.000 0.992 14 T CA -2.186 59.898 62.100 -0.026 0.000 1.076 14 T CB 1.234 70.092 68.868 -0.017 0.000 0.961 14 T HN 0.447 nan 8.240 nan 0.000 0.490 15 P HA 0.165 nan 4.420 nan 0.000 0.259 15 P C 1.233 178.502 177.300 -0.052 0.000 1.163 15 P CA 1.628 64.695 63.100 -0.055 0.000 0.760 15 P CB -0.092 31.573 31.700 -0.058 0.000 0.762 16 G N 1.905 110.669 108.800 -0.061 0.000 2.358 16 G HA2 -0.292 3.664 3.960 -0.006 0.000 0.224 16 G HA3 -0.292 3.664 3.960 -0.006 0.000 0.224 16 G C 0.439 175.299 174.900 -0.068 0.000 1.073 16 G CA 0.072 45.134 45.100 -0.064 0.000 0.635 16 G HN 0.669 nan 8.290 nan 0.000 0.509 17 Q N 2.668 122.434 119.800 -0.058 0.000 2.469 17 Q HA 0.364 4.700 4.340 -0.006 0.000 0.279 17 Q C -1.911 174.045 176.000 -0.074 0.000 1.097 17 Q CA -0.410 55.360 55.803 -0.056 0.000 0.951 17 Q CB 0.799 29.512 28.738 -0.042 0.000 1.297 17 Q HN 0.403 nan 8.270 nan 0.000 0.465 18 P HA 0.306 nan 4.420 nan 0.000 0.282 18 P C -1.813 175.433 177.300 -0.091 0.000 1.259 18 P CA -0.339 62.705 63.100 -0.092 0.000 0.826 18 P CB 1.469 33.120 31.700 -0.080 0.000 1.064 19 A N 1.266 124.015 122.820 -0.117 0.000 2.486 19 A HA 0.679 4.996 4.320 -0.006 0.000 0.300 19 A C -0.808 176.691 177.584 -0.142 0.000 1.048 19 A CA -0.477 51.490 52.037 -0.117 0.000 0.696 19 A CB 1.250 20.175 19.000 -0.126 0.000 1.278 19 A HN 0.403 nan 8.150 nan 0.000 0.405 20 S N 0.490 116.117 115.700 -0.122 0.000 2.549 20 S HA 0.771 5.238 4.470 -0.006 0.000 0.280 20 S C -0.821 173.706 174.600 -0.122 0.000 1.109 20 S CA -0.340 57.779 58.200 -0.136 0.000 0.905 20 S CB 1.183 64.326 63.200 -0.094 0.000 1.081 20 S HN 0.579 nan 8.310 nan 0.000 0.477 21 I N 1.381 121.853 120.570 -0.163 0.000 2.689 21 I HA 0.540 4.707 4.170 -0.006 0.000 0.299 21 I C -0.336 175.784 176.117 0.005 0.000 1.059 21 I CA -0.551 60.698 61.300 -0.085 0.000 1.055 21 I CB 2.424 40.344 38.000 -0.133 0.000 1.243 21 I HN 0.438 nan 8.210 nan 0.000 0.425 22 S N 2.275 118.060 115.700 0.142 0.000 2.566 22 S HA 0.621 5.087 4.470 -0.006 0.000 0.298 22 S C -1.249 173.561 174.600 0.351 0.000 1.083 22 S CA -0.510 57.829 58.200 0.231 0.000 0.978 22 S CB 1.951 65.234 63.200 0.139 0.000 1.073 22 S HN 0.624 nan 8.310 nan 0.000 0.491 23 c N 2.515 121.349 118.600 0.390 0.000 2.599 23 c HA 0.490 5.056 4.570 -0.006 0.000 0.354 23 c C -0.852 173.391 174.090 0.255 0.000 1.092 23 c CA -0.908 55.589 56.329 0.280 0.000 1.280 23 c CB 0.510 43.124 42.510 0.173 0.000 1.829 23 c HN 0.838 nan 8.230 nan 0.000 0.454 24 K N 2.666 123.165 120.400 0.165 0.000 2.413 24 K HA 0.518 4.834 4.320 -0.006 0.000 0.257 24 K C 0.428 177.081 176.600 0.088 0.000 0.946 24 K CA -0.187 56.193 56.287 0.156 0.000 0.823 24 K CB 2.016 34.586 32.500 0.116 0.000 1.109 24 K HN 0.786 nan 8.250 nan 0.000 0.427 25 S N 1.094 116.845 115.700 0.086 0.000 2.078 25 S HA 0.186 4.652 4.470 -0.006 0.000 0.194 25 S C 0.802 175.404 174.600 0.004 0.000 1.346 25 S CA 0.109 58.313 58.200 0.006 0.000 1.309 25 S CB 0.211 63.391 63.200 -0.033 0.000 0.721 25 S HN 0.432 nan 8.310 nan 0.000 0.396 26 S N -0.715 114.968 115.700 -0.029 0.000 2.551 26 S HA 0.265 4.731 4.470 -0.006 0.000 0.276 26 S C 1.088 175.675 174.600 -0.021 0.000 1.051 26 S CA 0.102 58.289 58.200 -0.021 0.000 1.377 26 S CB 0.475 63.653 63.200 -0.038 0.000 1.208 26 S HN 0.795 nan 8.310 nan 0.000 0.656 27 S N 1.051 116.777 115.700 0.045 0.000 3.084 27 S HA 0.209 4.675 4.470 -0.006 0.000 0.262 27 S C 0.174 174.800 174.600 0.043 0.000 1.081 27 S CA -0.053 58.166 58.200 0.032 0.000 0.855 27 S CB -0.551 62.658 63.200 0.015 0.000 0.857 27 S HN 0.288 nan 8.310 nan 0.000 0.449 28 N N 2.098 120.835 118.700 0.062 0.000 2.416 28 N HA 0.328 5.065 4.740 -0.006 0.000 0.246 28 N C 0.815 176.359 175.510 0.056 0.000 1.260 28 N CA 0.800 53.889 53.050 0.065 0.000 0.897 28 N CB 0.508 39.056 38.487 0.102 0.000 1.110 28 N HN 0.360 nan 8.380 nan 0.000 0.439 29 G N 1.592 110.413 108.800 0.035 0.000 3.324 29 G HA2 0.038 3.994 3.960 -0.006 0.000 0.232 29 G HA3 0.038 3.994 3.960 -0.006 0.000 0.232 29 G C -0.345 174.550 174.900 -0.009 0.000 1.213 29 G CA 0.234 45.344 45.100 0.017 0.000 1.637 29 G HN 0.563 nan 8.290 nan 0.000 0.572 30 K N 0.030 120.418 120.400 -0.020 0.000 2.502 30 K HA 0.478 4.795 4.320 -0.006 0.000 0.257 30 K C -0.825 175.680 176.600 -0.159 0.000 0.938 30 K CA -0.744 55.454 56.287 -0.148 0.000 0.819 30 K CB 2.083 34.397 32.500 -0.311 0.000 1.333 30 K HN 0.094 nan 8.250 nan 0.000 0.434 31 T N -0.811 113.630 114.554 -0.188 0.000 2.791 31 T HA 0.396 4.742 4.350 -0.006 0.000 0.288 31 T C -0.787 173.808 174.700 -0.175 0.000 0.999 31 T CA -0.667 61.412 62.100 -0.035 0.000 0.952 31 T CB 0.073 69.032 68.868 0.151 0.000 0.938 31 T HN 0.332 nan 8.240 nan 0.000 0.444 32 Y N 3.734 124.049 120.300 0.026 0.000 2.595 32 Y HA 0.595 5.141 4.550 -0.006 0.000 0.347 32 Y C 0.001 175.828 175.900 -0.122 0.000 1.025 32 Y CA -1.231 56.860 58.100 -0.016 0.000 1.295 32 Y CB 0.555 39.008 38.460 -0.012 0.000 1.147 32 Y HN 0.680 nan 8.280 nan 0.000 0.515 33 L N 4.258 125.437 121.223 -0.073 0.000 2.505 33 L HA 0.575 4.911 4.340 -0.006 0.000 0.266 33 L C -1.605 175.154 176.870 -0.185 0.000 0.954 33 L CA -0.427 54.246 54.840 -0.280 0.000 0.852 33 L CB 1.221 42.884 42.059 -0.659 0.000 1.282 33 L HN 0.487 nan 8.230 nan 0.000 0.403 34 N N 3.000 121.554 118.700 -0.242 0.000 2.453 34 N HA 0.518 5.255 4.740 -0.006 0.000 0.290 34 N C -1.863 173.454 175.510 -0.321 0.000 1.250 34 N CA -0.374 52.612 53.050 -0.106 0.000 0.815 34 N CB 1.632 40.129 38.487 0.017 0.000 1.381 34 N HN 0.477 nan 8.380 nan 0.000 0.510 35 W N 0.809 122.164 121.300 0.092 0.000 2.683 35 W HA 0.567 5.224 4.660 -0.006 0.000 0.329 35 W C -0.570 176.026 176.519 0.129 0.000 1.037 35 W CA -0.505 56.915 57.345 0.125 0.000 1.232 35 W CB 1.130 30.665 29.460 0.125 0.000 1.390 35 W HN 0.088 nan 8.180 nan 0.000 0.465 36 L N 4.918 126.359 121.223 0.362 0.000 2.342 36 L HA 0.585 4.921 4.340 -0.006 0.000 0.271 36 L C -0.572 176.435 176.870 0.229 0.000 1.008 36 L CA -1.287 53.703 54.840 0.249 0.000 0.818 36 L CB 1.619 43.798 42.059 0.199 0.000 1.296 36 L HN 0.221 nan 8.230 nan 0.000 0.427 37 L N 3.435 124.681 121.223 0.039 0.000 2.333 37 L HA 0.480 4.816 4.340 -0.006 0.000 0.280 37 L C -1.061 175.745 176.870 -0.106 0.000 1.004 37 L CA -0.173 54.537 54.840 -0.216 0.000 0.820 37 L CB 1.777 43.632 42.059 -0.340 0.000 1.247 37 L HN 0.805 nan 8.230 nan 0.000 0.416 38 Q N 4.838 124.590 119.800 -0.080 0.000 2.339 38 Q HA 0.325 4.662 4.340 -0.006 0.000 0.268 38 Q C -0.968 175.010 176.000 -0.037 0.000 1.027 38 Q CA -0.773 55.029 55.803 -0.001 0.000 0.759 38 Q CB 1.599 30.417 28.738 0.133 0.000 1.244 38 Q HN 0.505 nan 8.270 nan 0.000 0.464 39 K N 3.675 124.050 120.400 -0.042 0.000 2.219 39 K HA 0.294 4.610 4.320 -0.006 0.000 0.258 39 K C -2.338 174.258 176.600 -0.006 0.000 1.008 39 K CA -1.686 54.583 56.287 -0.030 0.000 0.928 39 K CB 0.364 32.849 32.500 -0.025 0.000 0.983 39 K HN 0.579 nan 8.250 nan 0.000 0.484 40 P HA -0.024 nan 4.420 nan 0.000 0.267 40 P C 0.567 177.871 177.300 0.006 0.000 1.209 40 P CA 0.529 63.637 63.100 0.014 0.000 0.763 40 P CB 0.335 32.047 31.700 0.020 0.000 0.816 41 G N 2.494 111.297 108.800 0.006 0.000 2.220 41 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.269 41 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.269 41 G C 0.233 175.127 174.900 -0.010 0.000 0.977 41 G CA 0.169 45.268 45.100 -0.002 0.000 0.634 41 G HN 0.611 nan 8.290 nan 0.000 0.539 42 Q N 0.152 119.945 119.800 -0.011 0.000 2.166 42 Q HA 0.618 4.954 4.340 -0.006 0.000 0.226 42 Q C 0.664 176.649 176.000 -0.025 0.000 0.989 42 Q CA -0.017 55.776 55.803 -0.017 0.000 0.966 42 Q CB 1.196 29.924 28.738 -0.016 0.000 1.173 42 Q HN 0.577 nan 8.270 nan 0.000 0.509 43 S N -0.102 115.581 115.700 -0.028 0.000 2.616 43 S HA 0.525 4.991 4.470 -0.006 0.000 0.277 43 S C -2.461 172.118 174.600 -0.036 0.000 1.234 43 S CA -1.364 56.813 58.200 -0.038 0.000 1.028 43 S CB 0.803 63.982 63.200 -0.036 0.000 0.988 43 S HN 0.242 nan 8.310 nan 0.000 0.522 44 P HA 0.271 nan 4.420 nan 0.000 0.269 44 P C -0.924 176.364 177.300 -0.019 0.000 1.217 44 P CA -0.279 62.800 63.100 -0.034 0.000 0.783 44 P CB 0.300 31.965 31.700 -0.059 0.000 0.898 45 K N 1.491 121.886 120.400 -0.008 0.000 2.541 45 K HA 0.323 4.639 4.320 -0.006 0.000 0.250 45 K C -0.393 176.220 176.600 0.022 0.000 0.950 45 K CA -0.806 55.479 56.287 -0.002 0.000 0.805 45 K CB 2.390 34.880 32.500 -0.017 0.000 1.166 45 K HN 0.325 nan 8.250 nan 0.000 0.430 46 R N 3.697 124.220 120.500 0.038 0.000 2.489 46 R HA 0.105 4.441 4.340 -0.006 0.000 0.287 46 R C 0.297 176.651 176.300 0.089 0.000 1.053 46 R CA 0.191 56.340 56.100 0.081 0.000 1.036 46 R CB 0.414 30.759 30.300 0.076 0.000 0.966 46 R HN 0.685 nan 8.270 nan 0.000 0.432 47 L N 4.499 125.794 121.223 0.120 0.000 2.347 47 L HA 0.281 4.617 4.340 -0.006 0.000 0.196 47 L C 0.413 177.368 176.870 0.141 0.000 1.072 47 L CA 0.419 55.294 54.840 0.059 0.000 0.817 47 L CB 0.302 42.335 42.059 -0.042 0.000 1.029 47 L HN 0.572 nan 8.230 nan 0.000 0.478 48 I N -0.289 120.425 120.570 0.240 0.000 2.499 48 I HA 0.236 4.402 4.170 -0.006 0.000 0.288 48 I C -1.236 175.058 176.117 0.295 0.000 1.048 48 I CA -0.859 60.582 61.300 0.234 0.000 1.062 48 I CB 1.977 40.126 38.000 0.247 0.000 1.238 48 I HN -0.033 nan 8.210 nan 0.000 0.426 49 Y N 4.057 124.428 120.300 0.118 0.000 2.549 49 Y HA 0.761 5.307 4.550 -0.006 0.000 0.339 49 Y C 0.504 176.441 175.900 0.062 0.000 1.053 49 Y CA -1.747 56.401 58.100 0.080 0.000 1.105 49 Y CB 0.905 39.400 38.460 0.058 0.000 1.258 49 Y HN 0.475 nan 8.280 nan 0.000 0.478 50 L N 1.493 122.801 121.223 0.142 0.000 4.001 50 L HA -0.398 3.939 4.340 -0.006 0.000 0.413 50 L C 0.541 177.413 176.870 0.003 0.000 1.185 50 L CA 0.609 55.448 54.840 -0.002 0.000 0.963 50 L CB -1.928 40.108 42.059 -0.039 0.000 1.976 50 L HN 0.899 nan 8.230 nan 0.000 0.939 51 V N -3.800 116.167 119.914 0.089 0.000 0.408 51 V HA -0.445 3.671 4.120 -0.006 0.000 0.092 51 V C 1.472 177.671 176.094 0.175 0.000 2.672 51 V CA 2.566 64.995 62.300 0.215 0.000 3.778 51 V CB -1.447 30.540 31.823 0.274 0.000 1.040 51 V HN 0.785 nan 8.190 nan 0.000 1.094 52 S N -2.111 113.610 115.700 0.035 0.000 2.769 52 S HA 0.261 4.727 4.470 -0.006 0.000 0.258 52 S C 0.405 174.942 174.600 -0.106 0.000 1.080 52 S CA 0.125 58.322 58.200 -0.005 0.000 0.943 52 S CB 0.251 63.447 63.200 -0.006 0.000 0.893 52 S HN 0.633 nan 8.310 nan 0.000 0.490 53 K N 1.694 121.936 120.400 -0.262 0.000 2.472 53 K HA 0.178 4.495 4.320 -0.006 0.000 0.280 53 K C 0.317 176.656 176.600 -0.434 0.000 1.028 53 K CA -0.223 55.800 56.287 -0.440 0.000 1.045 53 K CB 0.524 32.531 32.500 -0.821 0.000 0.902 53 K HN 0.168 nan 8.250 nan 0.000 0.478 54 L N 2.242 123.360 121.223 -0.176 0.000 2.239 54 L HA 0.008 4.344 4.340 -0.006 0.000 0.214 54 L C 0.223 177.154 176.870 0.103 0.000 1.144 54 L CA 1.565 56.394 54.840 -0.019 0.000 2.496 54 L CB 0.152 42.234 42.059 0.038 0.000 2.295 54 L HN 0.728 nan 8.230 nan 0.000 0.967 55 D N -2.264 118.236 120.400 0.165 0.000 2.898 55 D HA 0.043 4.679 4.640 -0.006 0.000 0.254 55 D C -1.466 174.918 176.300 0.141 0.000 1.107 55 D CA -0.225 53.922 54.000 0.245 0.000 0.729 55 D CB 1.093 42.035 40.800 0.235 0.000 1.734 55 D HN 0.308 nan 8.370 nan 0.000 0.452 56 S N 0.678 116.450 115.700 0.121 0.000 2.626 56 S HA 0.370 4.837 4.470 -0.006 0.000 0.303 56 S C 0.931 175.570 174.600 0.065 0.000 1.256 56 S CA 1.540 59.788 58.200 0.079 0.000 1.069 56 S CB -0.212 63.023 63.200 0.059 0.000 0.807 56 S HN 1.015 nan 8.310 nan 0.000 0.500 57 G N 3.238 112.075 108.800 0.061 0.000 2.392 57 G HA2 -0.133 3.824 3.960 -0.006 0.000 0.290 57 G HA3 -0.133 3.824 3.960 -0.006 0.000 0.290 57 G C -0.414 174.527 174.900 0.068 0.000 1.032 57 G CA 0.031 45.165 45.100 0.057 0.000 1.269 57 G HN 1.211 nan 8.290 nan 0.000 0.511 58 V N 1.866 121.832 119.914 0.087 0.000 2.711 58 V HA 0.442 4.559 4.120 -0.006 0.000 0.304 58 V C -1.597 174.597 176.094 0.167 0.000 1.097 58 V CA -1.451 60.919 62.300 0.116 0.000 0.906 58 V CB 2.232 34.109 31.823 0.090 0.000 1.015 58 V HN 0.366 nan 8.190 nan 0.000 0.427 59 P HA 0.045 nan 4.420 nan 0.000 0.271 59 P C 0.029 177.438 177.300 0.181 0.000 1.212 59 P CA 0.144 63.367 63.100 0.206 0.000 0.788 59 P CB 0.636 32.481 31.700 0.242 0.000 0.865 60 D N 0.375 120.819 120.400 0.073 0.000 2.213 60 D HA -0.078 4.558 4.640 -0.006 0.000 0.205 60 D C 1.713 178.007 176.300 -0.009 0.000 0.961 60 D CA 0.862 54.886 54.000 0.039 0.000 0.853 60 D CB -0.403 40.402 40.800 0.008 0.000 0.967 60 D HN 0.478 nan 8.370 nan 0.000 0.496 61 R N 0.045 120.482 120.500 -0.105 0.000 2.303 61 R HA -0.070 4.267 4.340 -0.006 0.000 0.225 61 R C -0.054 176.062 176.300 -0.307 0.000 1.114 61 R CA 0.498 56.455 56.100 -0.239 0.000 1.007 61 R CB -0.667 29.420 30.300 -0.355 0.000 0.861 61 R HN 0.028 nan 8.270 nan 0.000 0.471 62 F N 2.171 122.099 119.950 -0.036 0.000 2.391 62 F HA 0.264 4.787 4.527 -0.006 0.000 0.359 62 F C 0.297 176.061 175.800 -0.060 0.000 1.122 62 F CA -0.677 57.291 58.000 -0.053 0.000 1.120 62 F CB 1.491 40.485 39.000 -0.009 0.000 1.142 62 F HN 0.030 nan 8.300 nan 0.000 0.483 63 S N 1.769 117.519 115.700 0.084 0.000 2.536 63 S HA 0.908 5.375 4.470 -0.006 0.000 0.287 63 S C -0.459 174.123 174.600 -0.030 0.000 1.101 63 S CA -0.863 57.348 58.200 0.019 0.000 0.950 63 S CB 1.812 65.002 63.200 -0.017 0.000 1.056 63 S HN 0.811 nan 8.310 nan 0.000 0.481 64 G N 0.752 109.549 108.800 -0.006 0.000 2.461 64 G HA2 0.685 4.641 3.960 -0.006 0.000 0.323 64 G HA3 0.685 4.641 3.960 -0.006 0.000 0.323 64 G C -0.261 174.670 174.900 0.053 0.000 1.229 64 G CA -0.285 44.822 45.100 0.013 0.000 0.941 64 G HN 1.386 nan 8.290 nan 0.000 0.477 65 S N 0.488 116.240 115.700 0.087 0.000 3.888 65 S HA 0.900 5.366 4.470 -0.006 0.000 0.307 65 S C 0.634 175.291 174.600 0.095 0.000 1.122 65 S CA 0.415 58.656 58.200 0.068 0.000 1.197 65 S CB 0.715 63.919 63.200 0.007 0.000 1.533 65 S HN 2.550 nan 8.310 nan 0.000 0.696 66 G N 0.193 108.980 108.800 -0.022 0.000 2.855 66 G HA2 0.307 4.263 3.960 -0.006 0.000 0.352 66 G HA3 0.307 4.263 3.960 -0.006 0.000 0.352 66 G C -0.108 174.542 174.900 -0.416 0.000 1.415 66 G CA 0.426 45.424 45.100 -0.169 0.000 0.871 66 G HN 1.947 nan 8.290 nan 0.000 0.543 67 S N -2.657 112.539 115.700 -0.840 0.000 2.654 67 S HA 0.716 5.182 4.470 -0.006 0.000 0.267 67 S C 1.428 175.534 174.600 -0.823 0.000 1.151 67 S CA 1.171 58.810 58.200 -0.935 0.000 0.873 67 S CB 0.539 63.545 63.200 -0.325 0.000 1.181 67 S HN 3.078 nan 8.310 nan 0.000 0.489 68 G N 1.284 109.883 108.800 -0.335 0.000 2.815 68 G HA2 -0.329 3.627 3.960 -0.006 0.000 0.326 68 G HA3 -0.329 3.627 3.960 -0.006 0.000 0.326 68 G C 0.723 175.670 174.900 0.078 0.000 1.191 68 G CA 1.829 46.876 45.100 -0.088 0.000 0.965 68 G HN 2.127 nan 8.290 nan 0.000 0.564 69 T N -3.174 111.412 114.554 0.053 0.000 3.475 69 T HA 0.476 4.822 4.350 -0.006 0.000 0.310 69 T C -0.487 174.345 174.700 0.221 0.000 0.963 69 T CA 0.833 63.093 62.100 0.267 0.000 0.985 69 T CB 0.625 69.585 68.868 0.153 0.000 1.198 69 T HN 0.428 nan 8.240 nan 0.000 0.508 70 D N 1.734 122.142 120.400 0.014 0.000 2.443 70 D HA 0.340 4.976 4.640 -0.006 0.000 0.281 70 D C -0.947 175.341 176.300 -0.020 0.000 1.210 70 D CA -0.286 53.744 54.000 0.051 0.000 0.875 70 D CB 0.399 41.191 40.800 -0.014 0.000 1.125 70 D HN 0.283 nan 8.370 nan 0.000 0.503 71 F N 1.167 121.202 119.950 0.141 0.000 2.377 71 F HA 0.497 5.020 4.527 -0.005 0.000 0.328 71 F C 1.359 177.343 175.800 0.306 0.000 1.094 71 F CA -0.561 57.574 58.000 0.225 0.000 1.093 71 F CB 1.481 40.649 39.000 0.280 0.000 1.214 71 F HN -0.112 nan 8.300 nan 0.000 0.518 72 T N 0.386 115.188 114.554 0.414 0.000 2.956 72 T HA 0.603 4.950 4.350 -0.006 0.000 0.312 72 T C -1.413 173.182 174.700 -0.175 0.000 1.151 72 T CA -0.818 61.376 62.100 0.156 0.000 1.024 72 T CB 1.472 70.368 68.868 0.045 0.000 1.140 72 T HN 0.567 nan 8.240 nan 0.000 0.473 73 L N 1.312 122.151 121.223 -0.640 0.000 2.343 73 L HA 0.841 5.178 4.340 -0.006 0.000 0.275 73 L C -0.310 176.312 176.870 -0.412 0.000 1.056 73 L CA -0.301 54.040 54.840 -0.832 0.000 0.804 73 L CB 1.268 42.483 42.059 -1.406 0.000 1.203 73 L HN 0.957 nan 8.230 nan 0.000 0.440 74 K N 4.761 124.994 120.400 -0.277 0.000 2.513 74 K HA 0.538 4.854 4.320 -0.006 0.000 0.251 74 K C -1.807 174.692 176.600 -0.167 0.000 0.939 74 K CA -0.484 55.688 56.287 -0.191 0.000 0.793 74 K CB 1.296 33.713 32.500 -0.137 0.000 1.241 74 K HN 0.674 nan 8.250 nan 0.000 0.431 75 I N 4.176 124.620 120.570 -0.209 0.000 2.382 75 I HA 0.082 4.248 4.170 -0.006 0.000 0.285 75 I C 1.289 177.267 176.117 -0.231 0.000 1.007 75 I CA -0.476 60.644 61.300 -0.300 0.000 1.142 75 I CB 1.839 39.618 38.000 -0.369 0.000 1.289 75 I HN 0.784 nan 8.210 nan 0.000 0.453 76 S N 5.532 121.105 115.700 -0.211 0.000 2.368 76 S HA -0.066 4.400 4.470 -0.006 0.000 0.225 76 S C 1.088 175.599 174.600 -0.147 0.000 1.030 76 S CA 0.775 58.884 58.200 -0.151 0.000 0.999 76 S CB -0.088 63.037 63.200 -0.125 0.000 0.844 76 S HN 0.659 nan 8.310 nan 0.000 0.459 77 R N 1.137 121.527 120.500 -0.184 0.000 2.547 77 R HA 0.496 4.833 4.340 -0.006 0.000 0.280 77 R C -1.405 174.786 176.300 -0.182 0.000 1.630 77 R CA -0.273 55.736 56.100 -0.152 0.000 1.470 77 R CB 1.585 31.811 30.300 -0.122 0.000 1.178 77 R HN 0.100 nan 8.270 nan 0.000 0.591 78 V N 2.146 121.958 119.914 -0.168 0.000 2.814 78 V HA -0.085 4.031 4.120 -0.006 0.000 0.307 78 V C 0.656 176.689 176.094 -0.102 0.000 1.089 78 V CA 0.775 62.986 62.300 -0.149 0.000 1.212 78 V CB 0.403 32.165 31.823 -0.101 0.000 0.912 78 V HN 0.624 nan 8.190 nan 0.000 0.497 79 E N 2.005 122.160 120.200 -0.075 0.000 2.416 79 E HA 0.584 4.930 4.350 -0.006 0.000 0.273 79 E C 0.878 177.470 176.600 -0.013 0.000 0.935 79 E CA -0.372 56.001 56.400 -0.046 0.000 0.784 79 E CB 1.971 31.645 29.700 -0.045 0.000 1.301 79 E HN 0.562 nan 8.360 nan 0.000 0.454 80 A N 1.408 124.213 122.820 -0.024 0.000 1.909 80 A HA -0.299 4.017 4.320 -0.006 0.000 0.221 80 A C 1.690 179.278 177.584 0.007 0.000 1.223 80 A CA 1.914 53.936 52.037 -0.026 0.000 0.658 80 A CB -0.585 18.390 19.000 -0.043 0.000 0.831 80 A HN 0.620 nan 8.150 nan 0.000 0.462 81 E N 0.474 120.689 120.200 0.025 0.000 2.219 81 E HA -0.176 4.170 4.350 -0.006 0.000 0.198 81 E C 1.105 177.774 176.600 0.114 0.000 0.998 81 E CA 1.256 57.690 56.400 0.057 0.000 0.818 81 E CB -0.542 29.199 29.700 0.067 0.000 0.741 81 E HN 0.646 nan 8.360 nan 0.000 0.477 82 D N 0.273 120.765 120.400 0.153 0.000 2.378 82 D HA -0.038 4.598 4.640 -0.006 0.000 0.227 82 D C 0.287 176.753 176.300 0.277 0.000 1.012 82 D CA 0.094 54.272 54.000 0.295 0.000 0.905 82 D CB 0.030 41.002 40.800 0.286 0.000 0.895 82 D HN -0.030 nan 8.370 nan 0.000 0.532 83 V N 0.454 120.454 119.914 0.143 0.000 2.673 83 V HA 0.455 4.571 4.120 -0.006 0.000 0.303 83 V C 1.195 177.330 176.094 0.068 0.000 1.046 83 V CA 0.773 63.139 62.300 0.109 0.000 1.126 83 V CB 0.705 32.550 31.823 0.036 0.000 0.934 83 V HN 0.399 nan 8.190 nan 0.000 0.487 84 G N 3.402 112.242 108.800 0.067 0.000 2.350 84 G HA2 0.277 4.234 3.960 -0.006 0.000 0.282 84 G HA3 0.277 4.234 3.960 -0.006 0.000 0.282 84 G C -1.550 173.320 174.900 -0.050 0.000 1.314 84 G CA -0.413 44.666 45.100 -0.035 0.000 0.915 84 G HN 0.665 nan 8.290 nan 0.000 0.499 85 V N 0.605 120.434 119.914 -0.140 0.000 2.459 85 V HA 0.632 4.748 4.120 -0.006 0.000 0.295 85 V C -0.948 174.957 176.094 -0.316 0.000 1.029 85 V CA -0.637 61.567 62.300 -0.161 0.000 0.874 85 V CB 1.158 32.882 31.823 -0.164 0.000 0.985 85 V HN 0.590 nan 8.190 nan 0.000 0.438 86 Y N 3.950 124.167 120.300 -0.139 0.000 2.342 86 Y HA 0.697 5.244 4.550 -0.005 0.000 0.334 86 Y C -0.443 175.415 175.900 -0.070 0.000 1.067 86 Y CA -0.539 57.582 58.100 0.035 0.000 1.128 86 Y CB 1.469 40.014 38.460 0.141 0.000 1.200 86 Y HN 0.537 nan 8.280 nan 0.000 0.464 87 Y N 0.892 121.408 120.300 0.360 0.000 2.512 87 Y HA 0.578 5.124 4.550 -0.006 0.000 0.348 87 Y C -0.335 175.593 175.900 0.046 0.000 0.990 87 Y CA -1.663 56.569 58.100 0.219 0.000 1.033 87 Y CB 1.526 40.078 38.460 0.153 0.000 1.259 87 Y HN 0.718 nan 8.280 nan 0.000 0.461 88 c N 0.713 119.227 118.600 -0.145 0.000 2.382 88 c HA 0.987 5.553 4.570 -0.006 0.000 0.327 88 c C -0.676 173.170 174.090 -0.407 0.000 1.250 88 c CA -1.012 54.846 56.329 -0.786 0.000 1.707 88 c CB 0.190 41.833 42.510 -1.445 0.000 2.272 88 c HN 0.586 nan 8.230 nan 0.000 0.506 89 V N 3.849 123.487 119.914 -0.460 0.000 2.656 89 V HA 0.525 4.641 4.120 -0.006 0.000 0.307 89 V C -0.526 175.298 176.094 -0.449 0.000 1.051 89 V CA -0.194 61.814 62.300 -0.486 0.000 0.893 89 V CB 1.536 33.037 31.823 -0.536 0.000 0.999 89 V HN 0.991 nan 8.190 nan 0.000 0.426 90 Q N 2.519 122.060 119.800 -0.430 0.000 2.290 90 Q HA 0.532 4.869 4.340 -0.006 0.000 0.259 90 Q C 0.223 176.084 176.000 -0.232 0.000 0.941 90 Q CA -0.075 55.547 55.803 -0.301 0.000 0.912 90 Q CB 1.810 30.390 28.738 -0.264 0.000 1.244 90 Q HN 0.966 nan 8.270 nan 0.000 0.441 91 G N 2.488 111.225 108.800 -0.105 0.000 4.100 91 G HA2 0.113 4.069 3.960 -0.006 0.000 0.294 91 G HA3 0.113 4.069 3.960 -0.006 0.000 0.294 91 G C 0.474 175.341 174.900 -0.055 0.000 1.040 91 G CA 0.008 45.054 45.100 -0.090 0.000 0.829 91 G HN 0.660 nan 8.290 nan 0.000 0.505 92 T N -0.021 114.582 114.554 0.083 0.000 3.031 92 T HA 0.139 4.486 4.350 -0.006 0.000 0.254 92 T C 1.222 175.957 174.700 0.059 0.000 1.060 92 T CA 0.838 63.015 62.100 0.128 0.000 1.135 92 T CB 0.202 69.245 68.868 0.292 0.000 0.896 92 T HN 0.371 nan 8.240 nan 0.000 0.472 93 H N -0.679 118.390 119.070 -0.001 0.000 3.542 93 H HA 0.714 5.266 4.556 -0.006 0.000 0.159 93 H C -1.112 174.299 175.328 0.138 0.000 1.583 93 H CA -1.219 54.857 56.048 0.048 0.000 1.628 93 H CB 0.289 30.070 29.762 0.031 0.000 0.792 93 H HN 0.131 nan 8.280 nan 0.000 0.810 94 F N 1.034 121.046 119.950 0.103 0.000 2.652 94 F HA 0.328 4.851 4.527 -0.006 0.000 0.320 94 F C -2.661 173.149 175.800 0.017 0.000 1.115 94 F CA -1.442 56.567 58.000 0.016 0.000 1.053 94 F CB 1.110 40.104 39.000 -0.010 0.000 1.297 94 F HN 0.308 nan 8.300 nan 0.000 0.471 95 P HA 0.255 nan 4.420 nan 0.000 0.293 95 P C -1.268 175.767 177.300 -0.441 0.000 1.304 95 P CA -0.472 62.052 63.100 -0.960 0.000 0.767 95 P CB 0.851 32.072 31.700 -0.797 0.000 1.247 96 Q N -0.397 119.151 119.800 -0.421 0.000 2.352 96 Q HA 0.327 4.663 4.340 -0.006 0.000 0.260 96 Q C -0.042 175.759 176.000 -0.331 0.000 0.976 96 Q CA 0.390 55.986 55.803 -0.345 0.000 0.881 96 Q CB 0.558 29.081 28.738 -0.358 0.000 1.235 96 Q HN 0.523 nan 8.270 nan 0.000 0.419 97 T N -1.000 113.306 114.554 -0.413 0.000 2.906 97 T HA 0.715 5.061 4.350 -0.006 0.000 0.295 97 T C -0.875 173.548 174.700 -0.461 0.000 1.061 97 T CA -0.741 61.198 62.100 -0.268 0.000 1.000 97 T CB 0.802 69.588 68.868 -0.138 0.000 1.103 97 T HN 0.277 nan 8.240 nan 0.000 0.486 98 F N 0.038 119.930 119.950 -0.097 0.000 2.556 98 F HA 0.771 5.295 4.527 -0.004 0.000 0.327 98 F C 1.070 176.859 175.800 -0.018 0.000 1.059 98 F CA -0.923 57.033 58.000 -0.074 0.000 0.953 98 F CB 1.382 40.332 39.000 -0.084 0.000 1.227 98 F HN 1.000 nan 8.300 nan 0.000 0.478 99 G N -0.307 108.622 108.800 0.215 0.000 2.580 99 G HA2 0.409 4.365 3.960 -0.006 0.000 0.278 99 G HA3 0.409 4.365 3.960 -0.006 0.000 0.278 99 G C 0.905 175.958 174.900 0.255 0.000 1.212 99 G CA -0.297 44.900 45.100 0.162 0.000 0.939 99 G HN 0.939 nan 8.290 nan 0.000 0.513 100 G N -1.377 107.523 108.800 0.166 0.000 2.598 100 G HA2 0.453 4.410 3.960 -0.006 0.000 0.215 100 G HA3 0.453 4.410 3.960 -0.006 0.000 0.215 100 G C 1.018 175.987 174.900 0.114 0.000 1.131 100 G CA 0.999 46.193 45.100 0.157 0.000 0.785 100 G HN 1.982 nan 8.290 nan 0.000 0.539 101 G N -1.986 106.819 108.800 0.008 0.000 2.699 101 G HA2 0.153 4.110 3.960 -0.006 0.000 0.686 101 G HA3 0.153 4.110 3.960 -0.006 0.000 0.686 101 G C -0.600 174.208 174.900 -0.154 0.000 1.301 101 G CA -0.344 44.517 45.100 -0.399 0.000 0.816 101 G HN 0.662 nan 8.290 nan 0.000 0.595 102 T N 1.378 115.858 114.554 -0.122 0.000 2.890 102 T HA 0.471 4.817 4.350 -0.006 0.000 0.295 102 T C 0.133 174.869 174.700 0.060 0.000 0.993 102 T CA -0.601 61.514 62.100 0.024 0.000 0.979 102 T CB 1.474 70.403 68.868 0.101 0.000 0.967 102 T HN 0.713 nan 8.240 nan 0.000 0.441 103 K N 3.715 124.142 120.400 0.046 0.000 2.316 103 K HA 0.431 4.747 4.320 -0.006 0.000 0.289 103 K C -0.672 175.998 176.600 0.116 0.000 1.070 103 K CA -0.365 55.968 56.287 0.077 0.000 0.928 103 K CB 0.463 32.998 32.500 0.059 0.000 1.039 103 K HN 0.319 nan 8.250 nan 0.000 0.480 104 V N 5.417 125.437 119.914 0.176 0.000 2.383 104 V HA 0.188 4.304 4.120 -0.006 0.000 0.275 104 V C -0.344 175.832 176.094 0.136 0.000 1.036 104 V CA -0.461 61.936 62.300 0.162 0.000 0.889 104 V CB 1.235 33.202 31.823 0.239 0.000 0.985 104 V HN 0.824 nan 8.190 nan 0.000 0.459 105 E N 4.411 124.679 120.200 0.113 0.000 2.244 105 E HA 0.590 4.936 4.350 -0.006 0.000 0.266 105 E C -1.352 175.303 176.600 0.091 0.000 0.914 105 E CA -1.008 55.465 56.400 0.122 0.000 0.794 105 E CB 2.641 32.441 29.700 0.167 0.000 1.210 105 E HN 0.371 nan 8.360 nan 0.000 0.414 106 I N 1.992 122.602 120.570 0.066 0.000 2.359 106 I HA 0.146 4.312 4.170 -0.006 0.000 0.294 106 I C -0.123 175.987 176.117 -0.012 0.000 0.987 106 I CA -0.393 60.909 61.300 0.002 0.000 1.225 106 I CB 1.079 39.043 38.000 -0.061 0.000 1.366 106 I HN 0.239 nan 8.210 nan 0.000 0.466 107 K N 7.134 127.530 120.400 -0.007 0.000 2.262 107 K HA 0.503 4.819 4.320 -0.006 0.000 0.282 107 K C -0.143 176.362 176.600 -0.159 0.000 1.066 107 K CA -0.549 55.747 56.287 0.016 0.000 0.901 107 K CB 1.134 33.689 32.500 0.091 0.000 1.089 107 K HN 0.607 nan 8.250 nan 0.000 0.476 108 R N -0.101 120.122 120.500 -0.461 0.000 3.029 108 R HA 0.412 4.749 4.340 -0.006 0.000 0.239 108 R C -0.403 175.796 176.300 -0.167 0.000 1.351 108 R CA -0.902 54.976 56.100 -0.370 0.000 1.052 108 R CB 0.217 30.213 30.300 -0.507 0.000 1.354 108 R HN 0.417 nan 8.270 nan 0.000 0.499 109 T N -0.933 113.583 114.554 -0.063 0.000 2.918 109 T HA 0.242 4.588 4.350 -0.006 0.000 0.302 109 T C 0.664 175.481 174.700 0.196 0.000 1.045 109 T CA -0.839 61.303 62.100 0.069 0.000 1.114 109 T CB 0.942 69.836 68.868 0.043 0.000 0.965 109 T HN 0.310 nan 8.240 nan 0.000 0.540 110 V N 1.855 121.919 119.914 0.250 0.000 2.814 110 V HA 0.393 4.509 4.120 -0.006 0.000 0.307 110 V C 0.759 177.018 176.094 0.275 0.000 1.089 110 V CA 0.489 62.978 62.300 0.314 0.000 1.212 110 V CB -0.107 31.829 31.823 0.188 0.000 0.912 110 V HN 1.288 nan 8.190 nan 0.000 0.497 111 A N 4.344 127.380 122.820 0.360 0.000 2.442 111 A HA 0.790 5.106 4.320 -0.006 0.000 0.284 111 A C -0.137 177.608 177.584 0.269 0.000 1.058 111 A CA -0.075 52.120 52.037 0.263 0.000 0.738 111 A CB 1.160 20.297 19.000 0.228 0.000 1.242 111 A HN 1.404 nan 8.150 nan 0.000 0.421 112 A N 4.287 127.213 122.820 0.177 0.000 2.407 112 A HA 0.716 5.032 4.320 -0.006 0.000 0.248 112 A C -2.130 175.451 177.584 -0.006 0.000 1.082 112 A CA -1.054 51.034 52.037 0.085 0.000 0.785 112 A CB -0.248 18.799 19.000 0.080 0.000 1.020 112 A HN 0.603 nan 8.150 nan 0.000 0.489 113 P HA 0.288 nan 4.420 nan 0.000 0.279 113 P C -0.628 176.606 177.300 -0.110 0.000 1.252 113 P CA -0.332 62.728 63.100 -0.067 0.000 0.811 113 P CB 1.262 32.804 31.700 -0.262 0.000 1.035 114 S N 0.333 115.973 115.700 -0.100 0.000 2.508 114 S HA 0.384 4.851 4.470 -0.006 0.000 0.284 114 S C 0.013 174.308 174.600 -0.510 0.000 1.192 114 S CA -0.578 57.441 58.200 -0.301 0.000 1.070 114 S CB 0.745 63.803 63.200 -0.237 0.000 1.004 114 S HN 0.206 nan 8.310 nan 0.000 0.493 115 V N 4.264 123.784 119.914 -0.658 0.000 2.459 115 V HA 0.598 4.714 4.120 -0.006 0.000 0.295 115 V C -1.051 174.587 176.094 -0.761 0.000 1.029 115 V CA -0.533 61.440 62.300 -0.546 0.000 0.874 115 V CB 0.791 32.427 31.823 -0.312 0.000 0.985 115 V HN 0.748 nan 8.190 nan 0.000 0.438 116 F N 4.303 124.199 119.950 -0.089 0.000 2.576 116 F HA 0.704 5.227 4.527 -0.006 0.000 0.313 116 F C -0.221 175.408 175.800 -0.284 0.000 1.078 116 F CA -0.770 57.099 58.000 -0.218 0.000 0.921 116 F CB 1.946 40.794 39.000 -0.253 0.000 1.232 116 F HN 0.299 nan 8.300 nan 0.000 0.459 117 I N 2.035 122.478 120.570 -0.212 0.000 2.608 117 I HA 0.605 4.771 4.170 -0.006 0.000 0.295 117 I C -1.795 174.077 176.117 -0.409 0.000 1.049 117 I CA -0.687 60.541 61.300 -0.119 0.000 1.063 117 I CB 1.650 39.738 38.000 0.147 0.000 1.248 117 I HN 0.424 nan 8.210 nan 0.000 0.424 118 F N 6.761 126.792 119.950 0.136 0.000 2.518 118 F HA 0.583 5.107 4.527 -0.005 0.000 0.323 118 F C -2.343 173.384 175.800 -0.122 0.000 1.129 118 F CA -2.050 55.940 58.000 -0.016 0.000 0.920 118 F CB 1.385 40.392 39.000 0.012 0.000 1.160 118 F HN 0.219 nan 8.300 nan 0.000 0.440 119 P HA 0.337 nan 4.420 nan 0.000 0.277 119 P C -2.627 174.590 177.300 -0.139 0.000 1.271 119 P CA -1.426 61.449 63.100 -0.374 0.000 0.795 119 P CB 0.229 31.543 31.700 -0.644 0.000 1.101 120 P HA 0.116 nan 4.420 nan 0.000 0.275 120 P C -0.363 176.859 177.300 -0.131 0.000 1.228 120 P CA -0.169 62.803 63.100 -0.215 0.000 0.786 120 P CB 0.246 31.678 31.700 -0.446 0.000 0.927 121 S N 0.606 116.241 115.700 -0.108 0.000 2.584 121 S HA 0.132 4.598 4.470 -0.006 0.000 0.273 121 S C 0.774 175.337 174.600 -0.061 0.000 1.311 121 S CA -0.420 57.736 58.200 -0.072 0.000 1.034 121 S CB 0.488 63.646 63.200 -0.069 0.000 0.939 121 S HN 0.339 nan 8.310 nan 0.000 0.513 122 D N 1.731 122.112 120.400 -0.033 0.000 2.182 122 D HA -0.151 4.486 4.640 -0.006 0.000 0.201 122 D C 1.920 178.207 176.300 -0.022 0.000 0.986 122 D CA 1.684 55.675 54.000 -0.015 0.000 0.847 122 D CB -0.087 40.712 40.800 -0.001 0.000 0.942 122 D HN 0.926 nan 8.370 nan 0.000 0.467 123 E N 0.940 121.122 120.200 -0.030 0.000 2.106 123 E HA -0.223 4.123 4.350 -0.006 0.000 0.192 123 E C 2.065 178.642 176.600 -0.038 0.000 0.984 123 E CA 0.655 57.037 56.400 -0.030 0.000 0.806 123 E CB -0.423 29.258 29.700 -0.032 0.000 0.750 123 E HN 0.295 nan 8.360 nan 0.000 0.458 124 Q N 1.233 121.000 119.800 -0.056 0.000 2.119 124 Q HA -0.111 4.226 4.340 -0.006 0.000 0.201 124 Q C 2.353 178.315 176.000 -0.063 0.000 0.972 124 Q CA 0.851 56.614 55.803 -0.067 0.000 0.847 124 Q CB -0.041 28.640 28.738 -0.095 0.000 0.903 124 Q HN 0.348 nan 8.270 nan 0.000 0.433 125 L N 0.529 121.715 121.223 -0.062 0.000 2.079 125 L HA -0.215 4.122 4.340 -0.006 0.000 0.210 125 L C 2.521 179.385 176.870 -0.011 0.000 1.081 125 L CA 1.382 56.200 54.840 -0.036 0.000 0.752 125 L CB -0.394 41.662 42.059 -0.006 0.000 0.896 125 L HN 0.185 nan 8.230 nan 0.000 0.433 126 K N 0.049 120.443 120.400 -0.010 0.000 2.103 126 K HA -0.177 4.139 4.320 -0.006 0.000 0.207 126 K C 2.191 178.786 176.600 -0.007 0.000 1.048 126 K CA 1.786 58.071 56.287 -0.004 0.000 0.930 126 K CB -0.220 32.276 32.500 -0.007 0.000 0.716 126 K HN 0.384 nan 8.250 nan 0.000 0.444 127 S N -0.732 114.958 115.700 -0.017 0.000 2.595 127 S HA 0.001 4.468 4.470 -0.006 0.000 0.235 127 S C 1.420 176.012 174.600 -0.014 0.000 0.974 127 S CA 0.853 59.043 58.200 -0.018 0.000 0.942 127 S CB -0.004 63.180 63.200 -0.026 0.000 0.766 127 S HN 0.500 nan 8.310 nan 0.000 0.536 128 G N -0.134 108.660 108.800 -0.010 0.000 2.217 128 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.246 128 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.246 128 G C 0.221 175.116 174.900 -0.008 0.000 0.990 128 G CA 0.355 45.454 45.100 -0.001 0.000 0.627 128 G HN 0.960 nan 8.290 nan 0.000 0.522 129 T N -0.424 114.111 114.554 -0.032 0.000 2.950 129 T HA 0.838 5.185 4.350 -0.006 0.000 0.288 129 T C -0.411 174.227 174.700 -0.104 0.000 1.035 129 T CA 0.723 62.792 62.100 -0.051 0.000 1.028 129 T CB 1.605 70.442 68.868 -0.051 0.000 1.109 129 T HN 1.739 nan 8.240 nan 0.000 0.514 130 A N 2.079 124.809 122.820 -0.151 0.000 2.402 130 A HA 0.670 4.986 4.320 -0.006 0.000 0.291 130 A C -0.580 176.835 177.584 -0.281 0.000 1.051 130 A CA -0.635 51.223 52.037 -0.299 0.000 0.716 130 A CB 1.584 20.259 19.000 -0.541 0.000 1.223 130 A HN 0.680 nan 8.150 nan 0.000 0.425 131 S N 1.098 116.644 115.700 -0.257 0.000 2.456 131 S HA 0.556 5.023 4.470 -0.006 0.000 0.316 131 S C -0.364 174.130 174.600 -0.177 0.000 1.089 131 S CA -0.445 57.637 58.200 -0.197 0.000 1.101 131 S CB 1.293 64.418 63.200 -0.125 0.000 0.995 131 S HN 0.646 nan 8.310 nan 0.000 0.468 132 V N 4.264 124.065 119.914 -0.187 0.000 2.398 132 V HA 0.481 4.598 4.120 -0.006 0.000 0.286 132 V C -0.187 175.967 176.094 0.100 0.000 1.026 132 V CA -0.664 61.619 62.300 -0.029 0.000 0.868 132 V CB 1.432 33.228 31.823 -0.045 0.000 0.982 132 V HN 0.634 nan 8.190 nan 0.000 0.443 133 V N 3.949 124.068 119.914 0.342 0.000 2.513 133 V HA 0.429 4.545 4.120 -0.006 0.000 0.299 133 V C -0.127 176.347 176.094 0.634 0.000 1.035 133 V CA -0.482 62.101 62.300 0.472 0.000 0.889 133 V CB 1.786 33.819 31.823 0.350 0.000 0.988 133 V HN 1.013 nan 8.190 nan 0.000 0.440 134 c N 6.793 125.751 118.600 0.597 0.000 2.345 134 c HA 0.813 5.379 4.570 -0.006 0.000 0.323 134 c C -0.608 173.649 174.090 0.279 0.000 1.276 134 c CA -0.578 55.939 56.329 0.314 0.000 1.543 134 c CB 0.456 42.941 42.510 -0.041 0.000 2.211 134 c HN 0.856 nan 8.230 nan 0.000 0.493 135 L N 6.615 128.001 121.223 0.272 0.000 2.333 135 L HA 0.780 5.117 4.340 -0.006 0.000 0.280 135 L C -1.305 175.697 176.870 0.220 0.000 1.004 135 L CA -0.177 54.852 54.840 0.316 0.000 0.820 135 L CB 1.430 43.786 42.059 0.496 0.000 1.247 135 L HN 0.589 nan 8.230 nan 0.000 0.416 136 L N 5.074 126.423 121.223 0.210 0.000 2.280 136 L HA 0.537 4.873 4.340 -0.006 0.000 0.287 136 L C -0.397 176.689 176.870 0.360 0.000 1.023 136 L CA -0.047 54.889 54.840 0.161 0.000 0.819 136 L CB 1.155 43.227 42.059 0.021 0.000 1.212 136 L HN 0.637 nan 8.230 nan 0.000 0.420 137 N N 2.635 121.521 118.700 0.309 0.000 2.362 137 N HA 0.376 5.112 4.740 -0.006 0.000 0.298 137 N C -0.764 174.903 175.510 0.262 0.000 1.048 137 N CA -0.385 52.855 53.050 0.317 0.000 0.858 137 N CB 0.987 39.713 38.487 0.398 0.000 1.218 137 N HN 0.400 nan 8.380 nan 0.000 0.488 138 N N 1.740 120.531 118.700 0.151 0.000 2.629 138 N HA -0.235 4.501 4.740 -0.006 0.000 0.278 138 N C -1.244 174.342 175.510 0.126 0.000 1.102 138 N CA 0.998 54.088 53.050 0.066 0.000 0.759 138 N CB -1.339 37.193 38.487 0.076 0.000 0.911 138 N HN 0.467 nan 8.380 nan 0.000 0.553 139 F N -0.961 119.039 119.950 0.083 0.000 2.654 139 F HA 0.861 5.384 4.527 -0.007 0.000 0.334 139 F C -0.644 175.315 175.800 0.265 0.000 1.078 139 F CA -1.442 56.584 58.000 0.045 0.000 0.986 139 F CB 1.438 40.297 39.000 -0.235 0.000 1.362 139 F HN 0.073 nan 8.300 nan 0.000 0.498 140 Y N 1.453 122.009 120.300 0.427 0.000 2.465 140 Y HA 0.438 4.984 4.550 -0.006 0.000 0.323 140 Y C -3.028 173.178 175.900 0.510 0.000 1.191 140 Y CA -1.931 56.429 58.100 0.433 0.000 1.082 140 Y CB 2.142 40.749 38.460 0.245 0.000 1.334 140 Y HN 0.578 nan 8.280 nan 0.000 0.449 141 P HA 0.166 nan 4.420 nan 0.000 0.277 141 P C 0.118 177.408 177.300 -0.017 0.000 1.276 141 P CA -0.022 62.613 63.100 -0.776 0.000 0.788 141 P CB 1.195 32.511 31.700 -0.639 0.000 1.114 142 R N -0.139 120.194 120.500 -0.279 0.000 2.081 142 R HA -0.127 4.210 4.340 -0.006 0.000 0.235 142 R C 0.173 176.532 176.300 0.098 0.000 1.131 142 R CA 1.242 57.190 56.100 -0.254 0.000 0.960 142 R CB -0.479 29.364 30.300 -0.761 0.000 0.856 142 R HN 0.478 nan 8.270 nan 0.000 0.436 143 E N 0.305 120.495 120.200 -0.016 0.000 2.493 143 E HA 0.152 4.499 4.350 -0.006 0.000 0.255 143 E C -0.987 175.638 176.600 0.042 0.000 0.999 143 E CA 0.767 57.159 56.400 -0.013 0.000 0.934 143 E CB 1.153 30.808 29.700 -0.075 0.000 0.940 143 E HN 0.401 nan 8.360 nan 0.000 0.473 144 A N 3.588 126.404 122.820 -0.005 0.000 2.547 144 A HA 0.557 4.873 4.320 -0.006 0.000 0.297 144 A C -1.030 176.504 177.584 -0.083 0.000 1.056 144 A CA -0.883 51.107 52.037 -0.078 0.000 0.688 144 A CB 1.391 20.189 19.000 -0.337 0.000 1.282 144 A HN 0.413 nan 8.150 nan 0.000 0.400 145 K N 1.808 122.152 120.400 -0.093 0.000 2.394 145 K HA 0.595 4.912 4.320 -0.006 0.000 0.260 145 K C -1.531 175.004 176.600 -0.108 0.000 0.967 145 K CA -0.406 55.834 56.287 -0.079 0.000 0.855 145 K CB 1.623 34.083 32.500 -0.066 0.000 1.101 145 K HN 0.729 nan 8.250 nan 0.000 0.433 146 V N 4.566 124.417 119.914 -0.104 0.000 2.555 146 V HA 0.461 4.578 4.120 -0.006 0.000 0.302 146 V C -1.465 174.538 176.094 -0.152 0.000 1.038 146 V CA -0.281 61.920 62.300 -0.166 0.000 0.887 146 V CB 1.808 33.520 31.823 -0.185 0.000 0.991 146 V HN 0.897 nan 8.190 nan 0.000 0.434 147 Q N 4.812 124.479 119.800 -0.221 0.000 2.359 147 Q HA 0.444 4.780 4.340 -0.006 0.000 0.274 147 Q C -1.895 173.969 176.000 -0.226 0.000 1.074 147 Q CA -0.415 55.308 55.803 -0.134 0.000 0.810 147 Q CB 2.867 31.570 28.738 -0.058 0.000 1.342 147 Q HN 0.808 nan 8.270 nan 0.000 0.427 148 W N 1.729 123.031 121.300 0.004 0.000 2.417 148 W HA 0.449 5.106 4.660 -0.005 0.000 0.317 148 W C -0.076 176.429 176.519 -0.024 0.000 1.121 148 W CA -0.334 57.015 57.345 0.008 0.000 1.208 148 W CB 1.168 30.647 29.460 0.032 0.000 1.253 148 W HN 0.179 nan 8.180 nan 0.000 0.533 149 K N 2.460 122.978 120.400 0.196 0.000 2.507 149 K HA 0.520 4.836 4.320 -0.006 0.000 0.252 149 K C -1.420 175.172 176.600 -0.014 0.000 0.943 149 K CA -0.881 55.440 56.287 0.057 0.000 0.808 149 K CB 2.310 34.807 32.500 -0.006 0.000 1.142 149 K HN 0.150 nan 8.250 nan 0.000 0.426 150 V N 3.553 123.399 119.914 -0.114 0.000 2.384 150 V HA 0.108 4.225 4.120 -0.006 0.000 0.287 150 V C -0.099 175.860 176.094 -0.225 0.000 1.020 150 V CA -0.528 61.576 62.300 -0.327 0.000 0.850 150 V CB 1.294 32.815 31.823 -0.505 0.000 0.987 150 V HN 0.885 nan 8.190 nan 0.000 0.436 151 D N 4.191 124.453 120.400 -0.231 0.000 2.751 151 D HA -0.266 4.371 4.640 -0.006 0.000 0.233 151 D C 1.006 177.262 176.300 -0.073 0.000 1.149 151 D CA 1.375 55.305 54.000 -0.116 0.000 0.682 151 D CB -0.962 39.816 40.800 -0.036 0.000 1.068 151 D HN 1.056 nan 8.370 nan 0.000 0.429 152 N N -2.166 116.487 118.700 -0.079 0.000 2.828 152 N HA -0.290 4.446 4.740 -0.006 0.000 0.248 152 N C -0.257 175.231 175.510 -0.037 0.000 1.044 152 N CA 0.746 53.765 53.050 -0.051 0.000 0.851 152 N CB -0.609 37.853 38.487 -0.041 0.000 1.136 152 N HN 0.423 nan 8.380 nan 0.000 0.572 153 A N 1.394 124.188 122.820 -0.043 0.000 2.280 153 A HA 0.505 4.821 4.320 -0.006 0.000 0.320 153 A C 0.407 177.979 177.584 -0.020 0.000 1.366 153 A CA -0.382 51.639 52.037 -0.027 0.000 0.938 153 A CB 0.690 19.677 19.000 -0.021 0.000 1.157 153 A HN 0.350 nan 8.150 nan 0.000 0.536 154 L N 2.139 123.359 121.223 -0.005 0.000 2.573 154 L HA -0.024 4.312 4.340 -0.006 0.000 0.290 154 L C 0.256 177.142 176.870 0.026 0.000 1.247 154 L CA 0.438 55.287 54.840 0.016 0.000 0.876 154 L CB 0.454 42.519 42.059 0.011 0.000 1.123 154 L HN 0.681 nan 8.230 nan 0.000 0.505 155 Q N 2.304 122.142 119.800 0.064 0.000 2.297 155 Q HA 0.660 4.996 4.340 -0.006 0.000 0.269 155 Q C -0.892 175.151 176.000 0.072 0.000 1.051 155 Q CA -0.562 55.279 55.803 0.063 0.000 0.869 155 Q CB 2.201 30.993 28.738 0.090 0.000 1.346 155 Q HN 0.709 nan 8.270 nan 0.000 0.457 156 S N -2.694 113.036 115.700 0.049 0.000 2.556 156 S HA 0.575 5.041 4.470 -0.006 0.000 0.280 156 S C 0.252 174.869 174.600 0.028 0.000 1.141 156 S CA -0.041 58.188 58.200 0.047 0.000 0.883 156 S CB 1.304 64.525 63.200 0.035 0.000 1.103 156 S HN 1.036 nan 8.310 nan 0.000 0.453 157 G N 1.985 110.803 108.800 0.030 0.000 2.162 157 G HA2 -0.279 3.677 3.960 -0.006 0.000 0.260 157 G HA3 -0.279 3.677 3.960 -0.006 0.000 0.260 157 G C 0.151 175.051 174.900 0.001 0.000 0.976 157 G CA 0.528 45.638 45.100 0.016 0.000 0.655 157 G HN 0.937 nan 8.290 nan 0.000 0.533 158 N N -0.553 118.141 118.700 -0.010 0.000 2.194 158 N HA 0.320 5.056 4.740 -0.006 0.000 0.231 158 N C 0.199 175.655 175.510 -0.090 0.000 1.247 158 N CA 0.395 53.416 53.050 -0.050 0.000 0.884 158 N CB 0.774 39.219 38.487 -0.069 0.000 1.146 158 N HN 0.504 nan 8.380 nan 0.000 0.516 159 S N -0.374 115.304 115.700 -0.037 0.000 2.599 159 S HA 0.515 4.981 4.470 -0.006 0.000 0.287 159 S C -1.038 173.591 174.600 0.048 0.000 1.105 159 S CA -0.780 57.404 58.200 -0.027 0.000 0.899 159 S CB 2.606 65.828 63.200 0.037 0.000 1.100 159 S HN -0.021 nan 8.310 nan 0.000 0.482 160 Q N 0.606 120.446 119.800 0.067 0.000 2.372 160 Q HA 0.484 4.821 4.340 -0.006 0.000 0.273 160 Q C -1.257 174.814 176.000 0.119 0.000 1.078 160 Q CA -0.656 55.194 55.803 0.077 0.000 0.806 160 Q CB 2.640 31.405 28.738 0.045 0.000 1.332 160 Q HN 0.891 nan 8.270 nan 0.000 0.435 161 E N 0.135 120.403 120.200 0.113 0.000 2.336 161 E HA 0.748 5.094 4.350 -0.006 0.000 0.267 161 E C -1.239 175.422 176.600 0.102 0.000 0.906 161 E CA -0.875 55.602 56.400 0.128 0.000 0.781 161 E CB 2.333 32.114 29.700 0.135 0.000 1.261 161 E HN 0.305 nan 8.360 nan 0.000 0.436 162 S N 1.218 116.985 115.700 0.112 0.000 2.548 162 S HA 0.423 4.889 4.470 -0.006 0.000 0.276 162 S C -1.728 172.943 174.600 0.118 0.000 1.129 162 S CA -0.732 57.527 58.200 0.098 0.000 0.931 162 S CB 1.858 65.108 63.200 0.083 0.000 1.068 162 S HN 0.525 nan 8.310 nan 0.000 0.480 163 V N 4.878 124.858 119.914 0.110 0.000 2.555 163 V HA 0.775 4.892 4.120 -0.006 0.000 0.302 163 V C 0.506 176.677 176.094 0.130 0.000 1.038 163 V CA -0.042 62.338 62.300 0.133 0.000 0.887 163 V CB 1.745 33.636 31.823 0.113 0.000 0.991 163 V HN 1.150 nan 8.190 nan 0.000 0.434 164 T N 3.467 118.107 114.554 0.143 0.000 2.732 164 T HA 0.480 4.826 4.350 -0.006 0.000 0.287 164 T C 0.058 174.859 174.700 0.169 0.000 0.993 164 T CA -0.449 61.722 62.100 0.119 0.000 0.966 164 T CB 0.612 69.522 68.868 0.071 0.000 1.047 164 T HN 0.773 nan 8.240 nan 0.000 0.527 165 E N -0.014 120.240 120.200 0.090 0.000 2.376 165 E HA 0.275 4.621 4.350 -0.006 0.000 0.254 165 E C -0.049 176.508 176.600 -0.072 0.000 1.213 165 E CA -0.693 55.751 56.400 0.074 0.000 0.945 165 E CB 0.193 29.909 29.700 0.027 0.000 1.057 165 E HN 0.751 nan 8.360 nan 0.000 0.479 166 Q N 0.886 120.566 119.800 -0.201 0.000 2.297 166 Q HA 0.021 4.358 4.340 -0.006 0.000 0.267 166 Q C -0.761 175.060 176.000 -0.299 0.000 1.006 166 Q CA -0.305 55.161 55.803 -0.562 0.000 0.896 166 Q CB 0.576 29.039 28.738 -0.457 0.000 1.186 166 Q HN 0.455 nan 8.270 nan 0.000 0.392 167 D N 1.637 121.853 120.400 -0.307 0.000 2.472 167 D HA -0.042 4.594 4.640 -0.006 0.000 0.237 167 D C 0.078 176.301 176.300 -0.129 0.000 1.141 167 D CA 0.536 54.435 54.000 -0.169 0.000 0.875 167 D CB 0.859 41.572 40.800 -0.145 0.000 1.192 167 D HN 0.573 nan 8.370 nan 0.000 0.450 168 S N 2.033 117.686 115.700 -0.078 0.000 2.562 168 S HA 0.002 4.469 4.470 -0.006 0.000 0.221 168 S C 1.240 175.814 174.600 -0.044 0.000 0.975 168 S CA 0.350 58.520 58.200 -0.050 0.000 0.918 168 S CB 0.150 63.335 63.200 -0.025 0.000 0.772 168 S HN 0.435 nan 8.310 nan 0.000 0.531 169 K N 1.078 121.446 120.400 -0.053 0.000 2.273 169 K HA 0.047 4.363 4.320 -0.006 0.000 0.206 169 K C 0.978 177.545 176.600 -0.056 0.000 1.072 169 K CA 1.151 57.412 56.287 -0.043 0.000 0.953 169 K CB 0.019 32.501 32.500 -0.031 0.000 1.043 169 K HN 0.276 nan 8.250 nan 0.000 0.477 170 D N -0.738 119.620 120.400 -0.070 0.000 2.369 170 D HA 0.072 4.708 4.640 -0.006 0.000 0.211 170 D C -0.155 176.069 176.300 -0.127 0.000 1.077 170 D CA -0.030 53.923 54.000 -0.078 0.000 0.842 170 D CB 0.648 41.416 40.800 -0.053 0.000 0.947 170 D HN -0.095 nan 8.370 nan 0.000 0.509 171 S N -0.913 114.693 115.700 -0.157 0.000 3.561 171 S HA -0.191 4.275 4.470 -0.006 0.000 0.318 171 S C 0.576 175.007 174.600 -0.282 0.000 1.181 171 S CA 0.999 59.062 58.200 -0.228 0.000 0.916 171 S CB -2.697 60.359 63.200 -0.239 0.000 0.966 171 S HN 0.831 nan 8.310 nan 0.000 0.550 172 T N -1.527 112.884 114.554 -0.238 0.000 2.884 172 T HA 0.775 5.121 4.350 -0.006 0.000 0.277 172 T C -0.291 174.145 174.700 -0.440 0.000 0.976 172 T CA -0.599 61.384 62.100 -0.196 0.000 0.956 172 T CB 1.048 69.868 68.868 -0.080 0.000 1.113 172 T HN 0.184 nan 8.240 nan 0.000 0.554 173 Y N -0.998 119.091 120.300 -0.353 0.000 2.598 173 Y HA 0.667 5.213 4.550 -0.007 0.000 0.340 173 Y C 0.325 175.791 175.900 -0.724 0.000 1.038 173 Y CA -0.900 56.893 58.100 -0.511 0.000 1.100 173 Y CB 2.689 40.758 38.460 -0.650 0.000 1.281 173 Y HN 0.761 nan 8.280 nan 0.000 0.488 174 S N 1.793 117.380 115.700 -0.187 0.000 2.549 174 S HA 0.719 5.185 4.470 -0.006 0.000 0.280 174 S C -1.754 172.976 174.600 0.216 0.000 1.109 174 S CA -0.761 57.460 58.200 0.036 0.000 0.905 174 S CB 1.811 65.068 63.200 0.094 0.000 1.081 174 S HN 0.580 nan 8.310 nan 0.000 0.477 175 L N 2.267 123.735 121.223 0.409 0.000 2.409 175 L HA 0.832 5.169 4.340 -0.006 0.000 0.262 175 L C -1.088 175.935 176.870 0.254 0.000 0.992 175 L CA -0.337 54.700 54.840 0.328 0.000 0.817 175 L CB 2.047 44.348 42.059 0.404 0.000 1.350 175 L HN 0.794 nan 8.230 nan 0.000 0.411 176 S N 1.706 117.530 115.700 0.207 0.000 2.532 176 S HA 0.665 5.131 4.470 -0.006 0.000 0.299 176 S C -0.837 173.891 174.600 0.214 0.000 1.105 176 S CA -0.604 57.723 58.200 0.212 0.000 1.018 176 S CB 1.777 65.089 63.200 0.188 0.000 1.021 176 S HN 0.639 nan 8.310 nan 0.000 0.483 177 S N 1.887 117.753 115.700 0.277 0.000 2.502 177 S HA 0.704 5.170 4.470 -0.006 0.000 0.304 177 S C -0.919 173.976 174.600 0.492 0.000 1.097 177 S CA -0.402 58.020 58.200 0.369 0.000 1.045 177 S CB 1.060 64.501 63.200 0.403 0.000 1.019 177 S HN 0.803 nan 8.310 nan 0.000 0.481 178 T N 5.331 120.064 114.554 0.300 0.000 2.815 178 T HA 0.390 4.737 4.350 -0.006 0.000 0.289 178 T C -0.860 173.747 174.700 -0.155 0.000 1.000 178 T CA -0.414 61.755 62.100 0.115 0.000 0.958 178 T CB 0.947 69.850 68.868 0.060 0.000 0.944 178 T HN 0.543 nan 8.240 nan 0.000 0.442 179 L N 4.220 125.106 121.223 -0.561 0.000 2.260 179 L HA 0.555 4.891 4.340 -0.006 0.000 0.289 179 L C -0.250 176.385 176.870 -0.392 0.000 1.057 179 L CA 0.379 54.770 54.840 -0.749 0.000 0.811 179 L CB 0.664 41.844 42.059 -1.466 0.000 1.184 179 L HN 0.553 nan 8.230 nan 0.000 0.429 180 T N 6.952 121.360 114.554 -0.244 0.000 2.786 180 T HA 0.702 5.049 4.350 -0.006 0.000 0.283 180 T C -0.680 173.952 174.700 -0.112 0.000 0.992 180 T CA -0.333 61.670 62.100 -0.161 0.000 0.954 180 T CB 0.843 69.645 68.868 -0.109 0.000 0.934 180 T HN 0.516 nan 8.240 nan 0.000 0.440 181 L N 0.761 121.931 121.223 -0.088 0.000 2.341 181 L HA 0.912 5.248 4.340 -0.006 0.000 0.254 181 L C 0.393 177.262 176.870 -0.002 0.000 1.040 181 L CA -1.261 53.566 54.840 -0.022 0.000 0.837 181 L CB 0.773 42.850 42.059 0.030 0.000 1.425 181 L HN 0.520 nan 8.230 nan 0.000 0.414 182 S N -0.771 114.950 115.700 0.035 0.000 2.608 182 S HA 0.236 4.702 4.470 -0.006 0.000 0.261 182 S C 0.882 175.535 174.600 0.088 0.000 1.314 182 S CA 0.224 58.449 58.200 0.042 0.000 0.992 182 S CB 0.672 63.900 63.200 0.046 0.000 0.935 182 S HN 0.916 nan 8.310 nan 0.000 0.564 183 K N 0.795 121.241 120.400 0.076 0.000 2.057 183 K HA -0.099 4.217 4.320 -0.006 0.000 0.207 183 K C 2.254 178.950 176.600 0.161 0.000 1.049 183 K CA 1.231 57.594 56.287 0.125 0.000 0.931 183 K CB -0.949 31.599 32.500 0.080 0.000 0.714 183 K HN 0.752 nan 8.250 nan 0.000 0.440 184 A N 1.617 124.503 122.820 0.110 0.000 1.859 184 A HA -0.279 4.037 4.320 -0.006 0.000 0.217 184 A C 1.920 179.585 177.584 0.135 0.000 1.198 184 A CA 2.368 54.464 52.037 0.098 0.000 0.629 184 A CB -1.133 17.909 19.000 0.069 0.000 0.830 184 A HN 0.616 nan 8.150 nan 0.000 0.446 185 D N -2.302 118.194 120.400 0.159 0.000 2.123 185 D HA -0.212 4.424 4.640 -0.006 0.000 0.196 185 D C 1.741 178.244 176.300 0.339 0.000 0.992 185 D CA 1.546 55.681 54.000 0.225 0.000 0.833 185 D CB -0.293 40.612 40.800 0.176 0.000 0.954 185 D HN 0.499 nan 8.370 nan 0.000 0.455 186 Y N 1.018 121.422 120.300 0.174 0.000 2.333 186 Y HA -0.072 4.475 4.550 -0.005 0.000 0.290 186 Y C 1.666 177.715 175.900 0.248 0.000 1.144 186 Y CA 1.294 59.517 58.100 0.206 0.000 1.228 186 Y CB 0.083 38.570 38.460 0.046 0.000 0.985 186 Y HN -0.009 nan 8.280 nan 0.000 0.542 187 E N -0.025 120.249 120.200 0.123 0.000 2.442 187 E HA -0.084 4.262 4.350 -0.006 0.000 0.195 187 E C 1.628 178.229 176.600 0.003 0.000 1.030 187 E CA 0.374 56.783 56.400 0.016 0.000 0.869 187 E CB 0.022 29.759 29.700 0.062 0.000 0.857 187 E HN 0.470 nan 8.360 nan 0.000 0.505 188 K N 0.339 120.765 120.400 0.043 0.000 2.400 188 K HA -0.018 4.298 4.320 -0.006 0.000 0.194 188 K C -0.156 176.215 176.600 -0.382 0.000 1.033 188 K CA 0.378 56.585 56.287 -0.134 0.000 1.021 188 K CB 0.251 32.667 32.500 -0.141 0.000 0.808 188 K HN 0.058 nan 8.250 nan 0.000 0.505 189 H N -1.573 117.473 119.070 -0.040 0.000 2.771 189 H HA 0.225 4.777 4.556 -0.006 0.000 0.367 189 H C 0.149 175.414 175.328 -0.104 0.000 1.172 189 H CA -0.835 55.143 56.048 -0.117 0.000 1.186 189 H CB 1.965 31.582 29.762 -0.243 0.000 1.790 189 H HN -0.214 nan 8.280 nan 0.000 0.556 190 K N 0.287 120.661 120.400 -0.044 0.000 2.214 190 K HA 0.261 4.577 4.320 -0.006 0.000 0.210 190 K C -0.394 176.172 176.600 -0.057 0.000 1.036 190 K CA 0.421 56.692 56.287 -0.026 0.000 0.958 190 K CB 0.411 32.888 32.500 -0.038 0.000 0.973 190 K HN 0.322 nan 8.250 nan 0.000 0.466 191 V N 2.522 122.318 119.914 -0.196 0.000 2.465 191 V HA 0.280 4.397 4.120 -0.006 0.000 0.279 191 V C -1.114 174.675 176.094 -0.509 0.000 1.045 191 V CA -0.512 61.644 62.300 -0.240 0.000 0.938 191 V CB 0.808 32.542 31.823 -0.150 0.000 0.986 191 V HN 0.177 nan 8.190 nan 0.000 0.467 192 Y N 3.076 123.112 120.300 -0.440 0.000 2.331 192 Y HA 0.738 5.285 4.550 -0.006 0.000 0.334 192 Y C 0.289 176.048 175.900 -0.235 0.000 0.960 192 Y CA -0.478 57.408 58.100 -0.358 0.000 1.130 192 Y CB 1.973 40.086 38.460 -0.579 0.000 1.164 192 Y HN 0.707 nan 8.280 nan 0.000 0.458 193 A N 1.941 124.805 122.820 0.073 0.000 2.414 193 A HA 0.681 4.997 4.320 -0.006 0.000 0.306 193 A C -1.428 176.131 177.584 -0.041 0.000 1.054 193 A CA -0.739 51.316 52.037 0.029 0.000 0.724 193 A CB 1.111 20.088 19.000 -0.037 0.000 1.267 193 A HN 0.836 nan 8.150 nan 0.000 0.418 194 c N 1.560 120.032 118.600 -0.213 0.000 2.303 194 c HA 0.734 5.300 4.570 -0.006 0.000 0.326 194 c C -0.111 173.783 174.090 -0.326 0.000 1.285 194 c CA -0.274 55.732 56.329 -0.539 0.000 1.675 194 c CB 0.076 42.196 42.510 -0.650 0.000 2.289 194 c HN 0.911 nan 8.230 nan 0.000 0.512 195 E N 4.300 124.306 120.200 -0.324 0.000 2.165 195 E HA 0.637 4.983 4.350 -0.006 0.000 0.266 195 E C -1.444 175.028 176.600 -0.213 0.000 0.889 195 E CA -0.398 55.877 56.400 -0.209 0.000 0.756 195 E CB 1.521 31.132 29.700 -0.148 0.000 1.131 195 E HN 0.625 nan 8.360 nan 0.000 0.411 196 V N 3.655 123.460 119.914 -0.182 0.000 2.495 196 V HA 0.429 4.545 4.120 -0.006 0.000 0.298 196 V C -0.275 175.743 176.094 -0.127 0.000 1.031 196 V CA -0.597 61.598 62.300 -0.175 0.000 0.871 196 V CB 2.008 33.709 31.823 -0.203 0.000 0.988 196 V HN 0.738 nan 8.190 nan 0.000 0.432 197 T N 3.832 118.318 114.554 -0.112 0.000 2.840 197 T HA 0.606 4.952 4.350 -0.006 0.000 0.287 197 T C -1.190 173.484 174.700 -0.045 0.000 0.991 197 T CA -0.405 61.650 62.100 -0.076 0.000 0.964 197 T CB 0.737 69.560 68.868 -0.075 0.000 0.954 197 T HN 0.918 nan 8.240 nan 0.000 0.438 198 H N 0.963 119.944 119.070 -0.149 0.000 3.046 198 H HA 0.324 4.877 4.556 -0.006 0.000 0.363 198 H C 0.907 176.178 175.328 -0.094 0.000 1.203 198 H CA -0.578 55.377 56.048 -0.156 0.000 1.169 198 H CB 1.709 31.330 29.762 -0.235 0.000 1.851 198 H HN 0.505 nan 8.280 nan 0.000 0.546 199 Q N 2.505 121.882 119.800 -0.706 0.000 2.217 199 Q HA -0.120 4.216 4.340 -0.006 0.000 0.209 199 Q C 1.147 177.032 176.000 -0.192 0.000 0.988 199 Q CA 2.029 57.584 55.803 -0.413 0.000 0.878 199 Q CB -0.347 28.138 28.738 -0.422 0.000 0.909 199 Q HN 0.885 nan 8.270 nan 0.000 0.424 200 G N -0.002 108.777 108.800 -0.034 0.000 2.920 200 G HA2 0.164 4.120 3.960 -0.006 0.000 0.208 200 G HA3 0.164 4.120 3.960 -0.006 0.000 0.208 200 G C 0.127 175.101 174.900 0.124 0.000 1.159 200 G CA -0.263 44.943 45.100 0.178 0.000 0.784 200 G HN 0.172 nan 8.290 nan 0.000 0.535 201 L N 1.407 122.677 121.223 0.078 0.000 2.305 201 L HA 0.220 4.557 4.340 -0.006 0.000 0.284 201 L C 1.701 178.568 176.870 -0.004 0.000 1.013 201 L CA -0.575 54.282 54.840 0.028 0.000 0.819 201 L CB 1.996 44.063 42.059 0.013 0.000 1.227 201 L HN 0.193 nan 8.230 nan 0.000 0.417 202 S N 0.775 116.471 115.700 -0.006 0.000 2.382 202 S HA -0.023 4.443 4.470 -0.006 0.000 0.228 202 S C 0.781 175.368 174.600 -0.021 0.000 1.027 202 S CA 0.388 58.580 58.200 -0.013 0.000 0.991 202 S CB 0.048 63.242 63.200 -0.010 0.000 0.823 202 S HN 0.541 nan 8.310 nan 0.000 0.469 203 S N 1.978 117.663 115.700 -0.024 0.000 2.549 203 S HA 0.649 5.115 4.470 -0.006 0.000 0.280 203 S C -2.860 171.716 174.600 -0.040 0.000 1.109 203 S CA -1.243 56.938 58.200 -0.031 0.000 0.905 203 S CB 1.702 64.885 63.200 -0.029 0.000 1.081 203 S HN 0.138 nan 8.310 nan 0.000 0.477 204 P HA 0.115 nan 4.420 nan 0.000 0.269 204 P C -1.260 175.999 177.300 -0.068 0.000 1.205 204 P CA -0.189 62.875 63.100 -0.061 0.000 0.780 204 P CB 0.370 32.033 31.700 -0.062 0.000 0.858 205 V N 1.952 121.813 119.914 -0.088 0.000 2.540 205 V HA 0.401 4.517 4.120 -0.006 0.000 0.302 205 V C -0.099 175.929 176.094 -0.111 0.000 1.035 205 V CA -0.259 61.983 62.300 -0.097 0.000 0.873 205 V CB 2.143 33.897 31.823 -0.115 0.000 0.992 205 V HN 0.490 nan 8.190 nan 0.000 0.428 206 T N 5.006 119.503 114.554 -0.095 0.000 2.815 206 T HA 0.436 4.783 4.350 -0.006 0.000 0.289 206 T C -0.479 174.175 174.700 -0.077 0.000 1.000 206 T CA -0.705 61.338 62.100 -0.095 0.000 0.958 206 T CB 1.073 69.897 68.868 -0.073 0.000 0.944 206 T HN 0.337 nan 8.240 nan 0.000 0.442 207 K N 2.785 123.134 120.400 -0.085 0.000 2.235 207 K HA 0.701 5.017 4.320 -0.006 0.000 0.266 207 K C -0.183 176.435 176.600 0.029 0.000 0.980 207 K CA -0.423 55.844 56.287 -0.033 0.000 0.849 207 K CB 1.815 34.282 32.500 -0.056 0.000 1.098 207 K HN 0.838 nan 8.250 nan 0.000 0.445 208 S N 1.854 117.607 115.700 0.088 0.000 2.671 208 S HA 0.851 5.317 4.470 -0.006 0.000 0.277 208 S C -0.959 173.795 174.600 0.257 0.000 1.165 208 S CA -0.868 57.403 58.200 0.118 0.000 0.822 208 S CB 1.419 64.628 63.200 0.015 0.000 1.150 208 S HN 0.462 nan 8.310 nan 0.000 0.479 209 F N -1.130 118.905 119.950 0.142 0.000 2.703 209 F HA 0.720 5.243 4.527 -0.007 0.000 0.308 209 F C -1.749 174.155 175.800 0.174 0.000 1.126 209 F CA -1.084 56.998 58.000 0.136 0.000 0.959 209 F CB 0.526 39.609 39.000 0.138 0.000 1.297 209 F HN 0.534 nan 8.300 nan 0.000 0.441 210 N N 2.147 121.033 118.700 0.309 0.000 2.434 210 N HA 0.363 5.099 4.740 -0.006 0.000 0.272 210 N C 0.838 176.569 175.510 0.368 0.000 1.040 210 N CA -0.814 52.361 53.050 0.207 0.000 0.956 210 N CB 1.769 40.337 38.487 0.135 0.000 1.108 210 N HN 0.750 nan 8.380 nan 0.000 0.481 211 R N 2.113 122.794 120.500 0.302 0.000 2.103 211 R HA -0.170 4.166 4.340 -0.006 0.000 0.242 211 R C 1.587 178.007 176.300 0.199 0.000 1.142 211 R CA 1.911 58.186 56.100 0.290 0.000 0.960 211 R CB -0.482 29.853 30.300 0.059 0.000 0.858 211 R HN 0.768 nan 8.270 nan 0.000 0.439 212 G N 0.674 109.555 108.800 0.136 0.000 2.705 212 G HA2 -0.274 3.683 3.960 -0.006 0.000 0.214 212 G HA3 -0.274 3.683 3.960 -0.006 0.000 0.214 212 G C 0.307 175.273 174.900 0.110 0.000 1.321 212 G CA 0.167 45.326 45.100 0.098 0.000 0.826 212 G HN 0.438 nan 8.290 nan 0.000 0.595 213 E N 0.658 120.924 120.200 0.110 0.000 1.954 213 E HA 0.258 4.605 4.350 -0.006 0.000 0.272 213 E C -0.469 176.206 176.600 0.125 0.000 1.170 213 E CA -0.092 56.369 56.400 0.100 0.000 1.101 213 E CB -0.759 28.995 29.700 0.091 0.000 1.076 213 E HN 0.292 nan 8.360 nan 0.000 0.449 214 C N 0.000 119.362 119.300 0.103 0.000 2.653 214 C HA 0.000 4.456 4.460 -0.006 0.000 0.325 214 C CA 0.000 59.063 59.018 0.074 0.000 1.963 214 C CB 0.000 27.806 27.740 0.109 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568